Estimation of the Thermodynamic Properties of C‐H‐N‐O‐S‐Halogen Compounds at 298.15 K

Estimation of the Thermodynamic Properties of
C-H-N-O-S-Halogen Compounds at 298.15 K
Eugene S. Domalski and Elizabeth D. Hearing a
Chemical Kinetics and Thermodynamics Division, National Institute of Standards and Technology, Gaithersburg, MD 2089-0001
Received March 13, 1992; revised manuscript received March 1, 1993
An estimation method, which was developed by S.W. Benson and coworkers for calculating the thermodynamic properties of organic compounds in the gas phase, has
been extended to the liquid and solid phases for organic compounds at 298.15 K and
101,325 Pa. As with a previous paper dealing with hydrocarbon compounds, comparisons of estimated enthalpies of formation, heat capacities, and entropies with
literature values show that extension of the Benson's group additivity approach to
the condensed phase is easy to apply and gives satisfactory agreement. Corresponding values for the entropy of formation, Gibbs energy of formation and natural logarithm of the equilibrium constant for the formation reaction are also calculated
provided necessary auxiliary data are available. This work covers 1512 compounds
containing the elements: carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens in
the gas, liquid, and solid phases. About 1000 references are provided for the literature values which are cited.
Keywords: enthalpy of formation; entropy; estimation; heat capacity; organic compounds; thermodynamic properties.
Contents
1 . Introduction................................
2. Discussion of Results . . . . . . . . . . . . . . . . . . . . . . .
2.1. Hydrocarbon Compounds. . . .. . . . . . . . .
2.2. Organic Oxygen Compounds. . . . . . . . . .
2.3.
Organic Nitrogen Compounds. . . . . . . ..
810
Organic Sulfur Compounds. . . . . . . . . . .
Organic Halogen Compounds.........
Comparison with. an extended secondorder group-additivity scheme. . . . . . . . .
2.7. Summary and Conclusions............
Tables of C-H-N-Q-S-Halogen Compounds.
812
812
2.4.
2.5.
2 .6.
3
806
809
809
809
813
813
814
3.
Comparison between second-order group additivity approach (Benson) and the extended
second-order group additivity approach
(Pedley). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . .. 1157
List of Tables
1.
2.
3.
C-H-N-O-S-Halogen Families............ 814
Listing of Groups and Group Values....... 816
General Definitions and Examples of Notations for Organic Compounds . . . . . . . . . . . . . . 827
4. AcknowkdgementlS ......................... 1136
4.
NOHnal alkanes ...........................
5.
5.
6.
Tertiary branched alkanes. . . .. . ... .... . . .. . 835
Quaternary branched alkanes ......... . . . . . 842
References ................................. 1136
Appendices
1.
Comparison of literature data for enthalpies
and entropies of fusion and enthalpies of
vaporization with estimated differences
[~Jr(solid) - ~tH°(liq)], [SO(solid) - SO(liq)]
[~rH°(liq) - .6.J{0(g)], at 298.15 K ............ 1152
2. Groups derived from thermodynamic data for a
single compound as its source . . . . . . . . . . . . . .. 1153
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©1993 by the U.S. Secretary of Commerce on behalf of the United
States. This copyright is assigned to the American Institute of Physics
and the American Chemical Society.
Reprints available from ACS; see Reprints List at back of issue.
0047-2689/93/22(4)/805/355/$80.00
805
830
7.
Linear alkenes . . . . . . . . . . . . . . . . . . . . . . . . . . . .
846
8.
9.
11.
12.
13.
14.
15.
16.
Branched alkenes. .. .. .. . .. .. .. .. . .. .. .. . ..
Alkyne hydrocarbons......................
Aromatic hydrocarbons CH-D1.............
Aromatic hydrocarbons CH-D2. . . . . . . . . . . . .
Cyclic hydrocarbons CH-D1 ........... '.' . . .
Cyclic hydrocarbons CH-D2 ..... ...... .....
Cyclic hydrocarbons CH-03 ....... .........
Alcohols, diols, triols, phenols .............
Linear, branched, and cyclic ethers. ... . . . ..
852
858
863
871
887
893
909
926
17.
Aldehydes................................
935
18.
19.
20.
21.
22.
23.
Ketones............ .. .. .. .. .... ....... .. ..
Linear, branched, cyclic, and aromatic acids.
Anhydrides.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Esters and lactones. . . . . . . . . . . .. . .. . . . . . . . .
Peroxides. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Hydroperoxides...........................
938
945
964
966
978
979
10.
902
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806
E. S. DOMAlSKI AND E. D. HEARING
24. Peroxyacids.................................
25. Carbonates.................................
26 .. Linear, branched, cyclic, aromatic amines . . . .
27. Imines . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
28. Linear, branched, cyclic, aromatic nitriles . ...
29. Hydrazines.................................
30. Diazenes...................................
31. Azides .....................................
32. Heterocyclic nitrogen compounds CHN ......
33~Linear, branched. cyclic. aromatic amides ....
34. Ureas ......................................
35. Amino acids and peptides ...................
36. Nitroso and cyanato compounds .............
37. Linear, branched, cyclic, and aromatic nitro
compounds. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ..
38. Nitrites .....................................
1022
1031
2-6. Comparison of literature data for enthalpies
of vaporization with estimated [A,H°(liq) dll(g)] at 298.15 K ........................
3-1. Group and group codes for aliphatic hydrocarbons and aliphatic oxygen compounds
(86PED/NAY) . . . . . . . . . . . . . . . . . . . . . . . . . . ..
3-2. Group comparisons for aliphatic hydrocarbons and aliphatic oxygen .compounds
(86PED/NAY) . . . . . . . . . . . . . . . . . . . . . . . . . . ..
3-3. Group specificity and values for bonding of
-CH2- to two carbon atoms in aliphatic hydrocarbons (86PED/NAY) ....................
3-4. Comparison of enthalpies· of formation in the
gas phase at 298.15 K (kJ/mol) (alkanes, alkenes, alkynes) . . . . . . . . . . . . . . . . . . . . . . . . . . . . ..
3-5. Comparison of enthalpies of formation in the
39. Nitrates .................................... 1032
gas phase at 298.15 K (kJ/mol) (alcohols,
40.
41.
42.
43.
44.
45.
46.
47.
48.
49.
50.
51.
ethers, ketones, acids) .. . . .. . . .. .. .. .. .. ... 1159
Nitramines.................................
Cyclic CHNO ...............................
Linear, branched, cyclic, and aromatic thiols .
Linear, branched, and aromatic sulfides. . . . ..
Disulfides ..................................
Sulfoxides..................................
Linear, branched, and aromatic sulfones .....
Sulfites .....................................
Sulfates ....................................
Heterocyclic sulfur CHS compounds .........
Fluorides, CHF and CHFO compounds. . . . ..
Chlorides, CHCI and CHCIO compounds. . ..
980
982
982
992
992
997
998
1000
1001
1006
1011
1014
1021
1156
1158
1158
1158
1159
1033
1035
1035
1041
1048
1049
1050
1055
1055
1056
1058
1066
The purpose of this paper is to demonstrate that the
estimation of thermodynamic properties of organic
compounds in the condensed phase at 298.15 K and
101,325 Pa can be carried out in a satisfactory manner
using established second-order group-additivity methods.
The second-order group-additivity method, originally
introduced by S.W. Benson and coworkers (58BEN/BUS,
68BEN, 69BEN/CRU, 69SHA, 71SHA, 73EIG/GOL,
52. Bromides, CHBr and CHBrO compounds. . .. 1086
76BEN, 77LUR/BEN, 77SHNGOL, 77STE/GOL) for
53. Iodides, CHI and CHIO compounds .........
54. CHCIF, CHCIBr, CHBrF, CHFI compounds.
55. Summary of Residuals for C-H-N-Q-SHalogen Families ...........................
56. Name-Formula-CASRN-Family-Page Index ..
estimating the thermodynamic properties of organic compounds, was developed and used primarily for the gas
phase. This work inc1udes a re-examination of the capabilities for estimation of the thermodynamic properties of
the gas phase to maintain continuity with the condensed
phase and also to introduce changes in group values necessitated by more recent thermodynamic data available
in the literature.
The coverage of organic compounds includes those
substances containing the elements: carbon, C; hydrogen,
H; oxygen, 0; nitrogen, N; sulfur, S; fluorine, F; chlorine
CI; bromine, Br; and iodine, I. The particular thermodynamic properties for which groups and group values have
been determined are: enthalpy of formation, AJlo; heat
capacity, C;; and entropy, So. The entropy of formation
(dtS 0), Gibbs energy of formation (dtG 0), and the natural
logarithm ot the equilibrium constant (InKf) tor the formation reaction, are calculated as auxiliary properties.
The second-order group-additivity approach has been
generally accepted by physical chemists and chemical
engineers because of the simple basis of additivity, clarity
of notation, second-order character, i.e., inclusion of
nearest-neighbor interactions. ease of application. and
satisfactory agreement between the thermodynamic value
reported in the literature and its estimated value. The
ASTM Chemical Thermodynamic and Energy Release
Program, CHETAH, (74SENFRE» uses these methods
for the estimation of the thermodynamic properties of
organic compounds in the .gas phase and for the classifi-
1092
1099
1102
1106
List ot Tables In the Appendices
1-1. Groups derived from data on a single compound ....................................
2-1. Comparison of literature data for [AtH°(liq) AJ{°(g)] at 298.15 K and enthalpies of vaporization .corrected to 298.15 K with estimated
[AJl°(liq) - AJlO(g)] for n-alkanes ........
2-2. Comparison of literature data for [AJlO(liq)AJ{O(g)] at 298.15 K and enthalpies of vaporization corrected to 298.15 K with estimated
[AJlO(liq) - AJlO(g)] for n -alkane thiols . ..
2-3. Comparison of literature data for [AJlO(liq) AJlO(g)] at 298.15 K and enthalpies of vaporization corrected to 298.15 K with estimated
[AJlO(liq) - AJlO(g)] for alkyl sulfides. . . ..
2-4. Comparison of literature data for enthalpies
of fusion with estimated [M/O(solid) AJlO(liq)] at 298.15 K .....................
2-5. Comparison of literature data for entropies of
fusion with estimated [SO(solid) - SO(liq)] at
298.15 K ..................................
1152
1154
1154
1154
1155
1155
1. Introduction
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
807
cation of chemicals or compositions depending upon
whether they are likely to be impact sensitive. The
AIChE Design Institute for Physical Property Data
(DIPPR) Manual for Predicting Chemical Process
Design Data (83DANIDAU) recommends the second-order group-additivity method (76BEN) for the estimation
of enthalpy of formation, heat capacity, and entropy of
organic compounds at 298.15 K in the gas phase. D IPPR
Project 871' is an experimental project begun to deter-
(NIST Standard Reference Database 18) (90DOM/
HEA2) by having the group value being sought initially
become part of the residual value. In this procedure, an
unknown group value is calculated, then a value is
assigned to the unknown group, and a final or true residual value is calculated which excludes the new group
value, but minimizes the final residual value. When a
large number of experimental values were available to
calculate a group value, as with n -alkanes, n -alkanols or
mine accurate enthalpies of formation and vaporization
n -alkanethiols, final adjustments were examined with
of key organic compounds so that reliable gas phase enthalpies of formation can be calculated at 298.15 K. The
latter data would then permit either the calculation of
new second-order group-additivity values or the replacement of group values which are based on poor quality
data. The improved or new group values would be used
to upgrade both the DIPPR Data Prediction Manual and
the ASTM CHETAH Program.
With such broad needs for thermodynamic property estimation in ASTM and AIChE, we felt that the successful
application of this approach for the gas phase merited an
intensive examination of its application into the condensed phase. The approach taken for the evaluation of
thermodynamic data and the path of development of
groups and group values for hydrocarbon compounds
came from our previous paper (88DOMIHEA) in which
a systematic procedure was followed for the selection of
group values which gave minimum residuals between the
literature and calculated values. The n -alkanes from C2
computer spread-sheet software. Care was taken to
accommodate the adjusted group values when the same
groups were needed for different families of compounds.
For example, the C-(Hh(C)(O) group and its group
values are required for alcohols, ethers, esters, and peroxides. Group values for some families or compounds
were generated simply by calculating simple arithmetic
averages because the experimental data were limited to 2
or 3 values. The group C-(H)3(C) is used freely in the
mo]ecular structure representation of compounds because the value of the methyl group does not change except for the physical phase no matter to what it is
attached. Hence, C-(H)3(C) = C-(H)3(O) = C-(H)3(N)
= C-(H)3(S), etc., and consequently, methanol can be
represented by: C-(H)J(C) + Q-(H)(C) rather than:
C-(H)3(O) + O-(H)(C). Appendix 1 lists unique groups
derived from data on individual compounds as their
source.
The compounds for which estimated properties have
make up one of the most studied families of com-
. been calculated are divided into various organic families
pounds and have some of the most pristine values for
aBo, C;, and So of all the families of organic compounds.
They form the basis for the development of the
C-(H)3(C) and C-(H)2(C)2 group values. From this point,
the group and group value development proceeds to
branched alkanes, alkenes, alkynes, aromatic· and alicyclic compounds, CHO compounds (alcohols, ethers,
etc.), CHN compounds (amines, nitriles, etc.), and on
to CHNO, CHS, CHSO, and organic halogen compounds. Care is needed in the development of group
values because experimental or recommended data have
different degrees of quality and are not homogeneous.
Reduction of data to as common a basis as possible is required. For combustion data, some previously established
guidelines were used (71DOM). A global least squares,
least sums, or regression-type fit of an the group values
was not performed because of the differences in the quality of the data, and because of the limited amount of data
available for the generation of certain groups and group
values. The generation of groups and the calculation of
group values was in part manual and in part computerassisted. Some computations for average values, average
deviations, or standard deviation were performed using a
desk-top calculator. Others were made using computer
spread-sheet analysis.
The group values generated for the hydrocarbons were
held fixed for the generation of non-hydrocarbon values.
Most of the group values for non-hydrocarbon compounds were generated using the THERM/EST Program
as shown in Table 1. The number of compounds within
each family is indicated. A total of 1512 compounds have
had thermodynamic properties estimated and compared
with a literature value. This total is not exhaustive, but
does represent a sufficiently broad array of organic structures to demonstrate the applicability of the group additivity method to the condensed phase. Compounds are
listed according to the increasing number of carbon
atoms within each family, but sometimes the carbon
number reverts back to lower values because of the inclusion of certain compounds with secondary or tertiary
substitution, unsaturation, multiple functional groups,
aromatic substitution, or cyclic structures. Table 2 provides a listing of over 600 groups and energy corrections,
and their corresponding values for aRo, C;, and So for
the gas, liquid, and solid phases. Table 3 offers some
guidance to the definition and interpretation of organic
groups for persons not accustomed to the notation in
Table 2.
Thermodynamic properties for 1512 compounds are
shown in Tables 4 through 54 and contain the following
information: the title of the organic family, the number of
compounds included in that family, individual compound
name(s), formula of the compound, the organic groups
which comprise the structure of the compound, symmetry
number, <1, and optical isomers, 11. Thereafter, each
phase is treated separately, gas, liquid, and solid. Property symbols At1l° (in kJ/mol), C; (in J/mol'K), and So (in
J/mol·K) appear in the extreme left column. Next, the ex-
to
CUI
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808
E. S. DOMALSKI AND E. D. HEARING
perimental or recommended values are also given, when
available, and entered under the column, "Literature".
The property value derived from summing the group values is given under the column, "Calculated", so that a difference or residual value may be calculated and shown
under the column, "Residual". The residual offers an indication of how close the estimated value comes to the
one determined experimentally or to the one derived
from an evaluation of a collection of literature data. If the
appropriate group values are available so that the enthalpy of formation and entropy can be estimated, we
also provide the entropy of formation, AfSo (in J/mol-K),
Gibbs energy of formation, AtG° (in kJ-mol- 1), and the
logarithm of the equilibrium constant for the formation
process, InKf _ In order to calculate the entropies of formation at 298.15 K and 101,325 Pa, the entropies of the
listing or rank within the given family, and the page on
which data for the compound appears. A bibliography
given in Table 57 with about 1000 references links reference squibs in Tables 4 through 54 to literature citations.
We have examined the original reference sources for
data on the enthalpies of formation, heat capacities, and
entropies for almost all of the compounds. The thermodynamic tables compiled by Stull, Westrum, and Sinke
(69STU/WES, 69STU/WES2) have been used for many
of the literature gas phase heat capacities and entropies.
We have also used some general thermodynamic reference sources to find original sources in certain cases
(70COXIPIL, 71ZWO/WIL, 72DOM, 77PED/RYL,
84DOM/EVA, 85MAJ/SVO, 86TRC, 86TRC2, 86PED/
NAY, 90DOMIHEA). Over 3700 comparisons between
literature and calculated values are shown for I1Jlo, Cpo,
elements in their standard states are needed as well as
and SO in the gas, liquid, and solid phases. Approximately
the entropies of the respective compounds. The entropies
of the elements at 298.15 K and at 101,325 Pa have been
obtained from (89COX/WAG) and are as follows in J/
mol·K: carbon (cr,graphite), 5.740; H2 (gas), 130.571; 02
(gas), 205.043; N2 (gas), 191.500; S (cr, rhombic), 32.054;
F2 (gas), 202.682; Ch (gas), 222.972; Br2 (liquid), 152.21;
h (cr), 116.14. Estimation of the entropy in the gas phase
requires a - R InO" term where 0" is the total symmetry
number of the molecule and R is the universal gas constant (R = 8.31451 J/mol-K). The total symmetry number
of the molecule is divided into two parts: the internal
symmetry number and the external symmetry number.
The definitions of the latter symmetry numbers and several example calculations of symmetry numbers can be
found in (88DOMIHEA). Estimation of the gas phase entropy also requires accounting for optical isomers as the
molecular structure dictates with a R In11 term, where 11
indicates the number of such isomers. Since this work
deals with data at only one temperature, 298.15 K, no dis-
half of the comparisons are for the condensed phase.
Interpretation is occasionally required when a reference squib is designated for a specific property. For example, a reference squib denoted for I1rH° in the gas
phase may not actually provide that specific property, but
will report an enthalpy of vaporization at 298.15 K which
when added to AfHo in the liquid phase, will then be
equal to the designated experimental or recommended
IlfHO(gas) value. Similarly, a reference squib denoted for
AfHO(solid) may not contain the actual ArH° property for
the solid phase, but does report the !:Jl 0 for the fusion or
melting of the compound. When the latter is corrected
from the melting temperature to 298.15 K and combined
with ArH°(liq) at 298.15 K, one obtains the A,H°(solid)
value. Despite concerns related to the estimation of thermodynamic properties for solid substances, we typically
find good agreement between literature and calculated
values. Common doubts about the ability to develop a
predictive scheme for solid substances arise because
tinction is made between the heat capacity at constant
some organic compounds have many crystalline fonns in
pressure, C;, and the saturation heat capacity, Csat •
Reference squibs appear in the extreme right column
of the tables under the heading "References"; The squibs
are of the type XXAAA/BBBN for each property in each
of the phases and correspond to entries under the column
"Literature". In this squib notation, XX denotes the last
two digits of the year of publication of the paper, AAA, ~
the first three letters of the last name of the first author,
and BBB, those of the last name of the second author (if
present). Authors after the first two are not noted. The
numeral, N, at the end of the squib is present only when
the authors have more than one paper published in a
given year. Table 55 provides a summary of the residuals
for each family which offers some global insight into the
agreement realized between literature and calculated values. The residuals have been divided into those for AJ-I°
which were < ±4, > ±4 but < ±8, and> ±8 kJ-mol- 1•
Similarly, for C; and So, the residuals have been divided
into those which were < ± 4, > ± 4 but < ± 8, and > ± 8
J/mol·K. Table S6 shows an alphabetical compound
name-formula index which provides the CAS registry
number, family in which the compounds may be found, its
the proximity of the melting point. The second-order
group-additivity approach does have its limits. We expect
that the predicted solid phase at 298.15 K is the same as
the stable form encountered experimentally at 298.15 K.
For organic compounds with multiple crystaHine phases
and solid-solid transitions, as found with the C13, C14, and
CI5 l-alkanols, the group additivity approach provides
only a limited value for the thermodynamic property. We
do not feel that this limitation diminishes the overa]] usefulness of prediction of this method for solid organiC substances. Appendix 2 shows that internal consistency does
exist when comparisons are made between literature values for enthalpies and entropies of fusion and enthalpies
of vaporization and the estimated differences for
[llfHO(solid) - IlfHO(liq)], [SO(solid) - SO(liq)], and
rArH°(liq) - D"fHO(g)], at 298.15 K. Differences between
literature values for enthalpies and entropies of fusion
corrected from the melting temperature to 298.15 K and
[llfHO(solid) - AJi°(liq)] and [SO(solid) - SO(liq)] yield
average deviations of ±2.7 kJ.mol- 1 and ±4.7 J/mo)·K,
respectively. A similar comparison between literature values for the enthalpy of vaporization corrected to 298.15 K
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC
PROP~RTIES
and [arH°(liq) - arH°(g)] gives an average deviation of
± 1.6 kJ·mol- l •
The quality of the groups and group values can be evaluated by examining the magnitude of the difference (or
residual) which is. observed between the literature and
calculated values for a specific property in a given physical phase. For aBo, differences within ± 4 kJ/mol constitutes very ~ood or satisfactory agreement, those which
are between '± 4 and ± 8 kllmol are at the limits of acceptability, and differences which are greater than ± 8
kJ/mol are symptomatic of a problem. The occurrence of
differences larger than ± 8 kJ/mol are usually due to poor
quality literature data or to a neglected molecular inter;;.
action, both of which can lead to the incorrect assignment
for a group value. A similar situation applies to heat capacity and entropy differences. When differences within
± 4 J/mol·K occur, the agreement is considered very
good, when they are between ± 4 and ± 8 J/mol·K, the
agreement is acceptable, and when the differences are
greater than ± 8 J/mol·K, they reflect a problem, which
similarly can be related to poor quality data or to a neglected molecular interaction, and can lead to the selection of an incorrect group value.
Certain molecules such as methane, methanal, acetonitrile, nitromethane, and the methyl halides are precluded
from the rules of group additivity because they are structurally comprised of only one group and, hence, their
group value is equivalent to the corresponding property
value in each of the phases. We have included a number
of such substances at the beginning of some of the organic families for comparison purposes. When needed for
various calculations, the 1989 table of atomic weights was
used (91DEUHEU).
OF ORGANIC COMPOUNDS
809
CH-{)I, aromatic CH-{)2, cyclic CH-01, cyclic CH-()2,
and cyclic CH-03. These families contain thermodynamic
property estimates for a total of 427 hydrocarbon compounds and are found in Tables 4 through 14. An examination of the 532 comparisons between literature and
calculated values for llrH° shows that 70 percent of the
residuals are < ± 4 kJ/mol, 17 percent are > ± 4 but
< ± 8 kJ/mol, and 13 percent are > ± 8 kJ/mol. For C;
with 361 comparisons, we find 85 percent of the residuals
< ± 4 J/mol·K, 8 percent > ± 4 but < ± 8 J/mol·K, and 7
percent > ± 8 J/mol·K. Similarly, for So with 338 comparisons, we find 76 percent of the residuals < ±4 JI
mol·K,16 percent> ± 4 but < ± 8 J/mol·K, and 8 percent
> ±8 J/mol·K.
A novel approach for dealing with branched alkanes
has been described in (88DOMIHEA) for tertiary and
quaternary carbon atoms in hydrocarbon compounds. It
corrects for the repulsive interactions of hydrogen atoms
on methyl groups attached to tertiary or quaternary carbon atoms and improves the agreement between literature and estimated values. The corrections for methyl
repulsion in branched hydrocarbons have been developed
only for AfH o at 298.15 K. It accommodates the observation that as branching increases for an isomeric hydrocarbon, the acHovalue becomes more negative (e.g., afHo,s
for isomeric pentanes). A summary of this approach can
be found in (88DOM/HEA).
Except for n -hexacosane, residuals calculated from literature and calculated values for C; and So for n -alkanes
with carbon atoms C20 and higher are large, but do not
come from recent calorimetric investigations. We suggest
that some re-determination and confirmation is needed
for the C; and So. values for these hydrocarbon compounds.
2. Discussion of· Results
2.2. Organic Oxygen Compounds
2.1. Hydrocarbon Compounds
The hydrocarbon compounds and thermodynamic
properties appearing in 88DOM/l-IRA are also pre5\ented
here as well as the calculation of the entropy of formation, Gibbs energy of formation, and equilibrium constant for the formation reaction. A total of 48
hydrocarbon compounds has been added which have created more groups and group values. A small number of
groups and group values appearing in 88DOM/HEA have
also been modified. Hydrocarbons cumprise the must
studied single famly of organic compounds from a thermodynamic standpoint and form the foundation for the
development of groups and group values not only within
hydrocarbons themselves but also for non-hydrocarbon
compounds. Thermodynamic property comparisons between hydrocarbons and non-hydrocarbons permit one to
test whether additivity is being preserved, whether molecular forces are interacting, or whether the literature values may be suspect.
The hydrocarbon compounds examined have been
divided into eleven families: n -alkanes, t- alkanes,
q- alkanes, n- alkenes, s- alkenes, alkynes, aromatic
After hydrocarbon compounds, organic oxygen compounds are the next most abundant category of organic
suhstance5\ for which thermodynamic nata are available.
The CHO compounds have been divided into 11 families:
alcohols, ethers, aldehydes, ketones, acids, anhydrides,
esters, peroxides, hydroperoxides, peroxyacids, and carbonates, and are found in Tables 15 through 25. These
tables contain thermodynamic property estimates for 381
CHO compounds. An examination of 570 comparisons of
literature and ~akulaLeu values fur AfH o shows that 62
percent have residuals which are < ± 4 kJ/mol, 18 percent are > ± 4 but < ± 8 kJ/mol, and 20 percent are
> ± 8 kJ/mot. Residuals for C/~ show that 72 percent are
< ±4 J/mol·K, 15 percent are between> ±4 and < ±8
J/mo)·K, and 13 percent are > ± 8 J/mo}·K. For So, 72
percent of the residuals are < ± 4 J/mol'K, 16 percent are
> ± 4 but < ± 8 J/mol'K, 12 percent are > ± 8 J/mol·K.
Comparison of literature and calculated values for
air, C;, and So shows that for primary alcohols the
agreement is reasonably gOOd. However, initial agreement between literature and estimated values for secondary and tertiary alcohols was not as good as with
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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810
E. S. DOMALSKI AND E. D. HEARING
primary alcohols. We found that significantly smaller
residuals resulted for secondary and tertiary alcohols if a
methyl repulsion correction was applied for tertiary or
quaternary carbon atom attached to an oxygen atom.
Agreement between literature and calculated values
for secondary aliphatic alcohols, diols, triols, and tetrols
for AJ/o, C;, and So are somewhat inconsistent. Large
residuals occasionally appear but do not seem to show a
consistent trend. The residuals for some phenolic com-
acid is twisted 11° out of the naphthalene plane due to
overcrowding, hence, these structural differences account
for the obsetved energy differences.
Corrections have been developed for ortho and meta
interactions between two or more carboxyiic acid groups
in aromatic acids. Similar corrections were developed for
interactions between methoxy and carboxylic acid groups.
In some instances, a clear interaction correction was not
developed because the nature of the interaction between
pounds can be improved with the application of an ortho
arlj~cent
correction for OH-QH interactions. Some of the literature data are not recent and may be suspect.
We found that better agreement between literature
and calculated values was obtained if separate
C-(H)(C)2(O) and C-(C)3(O) groups were assigned to
alcohols and peroxides, and another for ethers and esters,
rather than having global groups for all of the organic
oxygen families. Hence, this separation is indicated in the
list of groups and group values in Table 2 and under each
compound in Tables 4 through 54 in the structural group
notation.
Literature and calculated values for Il.fHo, C;, and So
for ethers and ketones show generally good agreement.
This is possible because of a significant quantity of good
quality data in the gas and condensed phases.
For aldehydes, agreement between literature and
calculated values for AJ/o,C;, and So in the gas phase are
generally satisfactory. Although satisfactory agreement is
found for aJ[°(liq), agreement for C; and So in the liquid
preted clearly, and/or the quality of the experimental
data did not allow an interpretation. In these cases, we
applied the ortho and meta corrections developed for
hydrocarbon compounds.
Difficulty in resolving the agreement between literature and calculated AJfo values for benzoic anhydride
with aliphatic anhydrides led to the development of separate groups for O-(CO)2 and corresponding attachments
to aliphatic and aromatic substituents. They are listed in
Table 2 as; Q-(CO)2, a1iphatic and O-(CO)2, aromatic.
Thermodynamic property data on peroxides, hydroperoxides, and peroxyacids are limited to enthalpies of formation. From time to time, agreement between aBO
experimental and calculated values is poor. This situation
is due to a lack of high quality data on these substances
and is understandable because of their explosive and
thermally sensitive character. The preparation of sufficient amounts of high purity samples of thermally sensitive substances places a very high demand upon any
phase is poor. The C; and So data of 56PARIKEN at
research effort.
298.15 K for butanal and heptanal in the liquid phase
reflect the expected linear relationship when n -alkanals
increase by a CH2 group. The recent data reported for
ethanal by 88LEBNAS, propanal by 77KORNAS,
butanal by 89VASILEB, hexanal by 91 VAS/BYK, and
heptanal by 83DYA, 84VAS/PET indicate that the relationship for l-alkanals in the liqUid phase is neither linear
nor smooth. These authors describe anomalies in the liquid phase which they have found to be due to association
in l-alkanals through hydrogen bonds. The group values
we have chosen are based on linearity, hence, significant
deviation are reflected in the large residuals which occur.
We have found some large differences between the literature and calculated values for AJ/o and C; for dibasic
acids in the gas and solid phases. It is not clear whether
these residuals are due to hydrogen bonding in dibasic
acids, odd-even carbon atom effects, the need for a group
correction factor, poor experimental data, or most of the
above. A significant amount of these data were reported
in the 1920's. It may be possible that the odd-even relationship which is observed for the melting temperatures
of dicarboxylic acids is similarly reflected in their thermo-
The unusually large difference between the literature
and calculated dfHo for diacetyl peroxide (DAP) in the
Jiquid phase (see Table 21, 38.66 kJ/m01) may be due to
the instability of the compound. Because of its instability,
bomb calorimetric experiments on diacetyl peroxide were
performed on a toluene solution (37.53 wt% DAP,
62.47wt% toluene; 57JAF/PRO). Bomb calorimetric experiments were made at only one concentration of DAP
in toluene, hence, dilution errors or analytical errors cannot be easily detected. Examination of the experimental
and calculated values for dipropionyl and dibutyryl peroxides shows their residuals to be satisfactory.
The differences found between the literature and estimated values for peroxy acids are large. The groups developed for the family appears to be the best that can be
assembled. If some re-determinations of the thermodynamic properties for peroxy acids can be made, smaller
residuals may result.
dynamic properties. A large fraction of the residuals in
organic nitrogen compounds have been divided in seven
1l.J[°'s for the dibasic acids are > ± 8 kJ/mol.
The experimental aJ/o values for 1-naphthoic and
2-naphthoic acid differ from each other by 9.4 kJ/mo) in
the gas phase and 12.4 kJ/mol in the solid phase. Examination of the structures of these acids by 74COUROU
indicates that 2-naphthoic acid is planar, but I-naphthoic
CHN families and nine CHNO familes. The families
which comprise the CRN compounds are: amine, imines,
nitriles, hydrazines, diazenes, azides, and cyclic CHN
compounds and are found in Tables 26 through 32. A total of 137 CHN compounds are shown. Agreement between experimental and calculated values shows 84
or near-adjacent groups could not be inter-
2.3. Organic Nitrogen Compounds
Literature and estimated thermodynamic properties on
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
percent of the residuals for tlcH° to be < ± 4 kJ/mo}, 10
percent of the residuals for tlrH° to be < ± 4 kJ/mol, 10
percent are > ± 4 but < ± 8 kl/mol, and 6 percent are
> ± 8 kJ/mol. For C;, 85 percent of the residuals are
< ± 4 J/mo)'K, 7 percent are > ± 4 but < ± 8 J/mol·K,
and 8 percent are > ± 8 J/mol·K. With respect to So, 77
percent of the residuals are < ± 4 J/mol'K, 15 percent are
> ±4 and < ±8 J/mol·K, and 4 percent are > ±8 JI
mol·K.
The families which comprise the CHNO compounds
are: amides, ureas, amino acids, nitroso, nitro, nitrites, nitrates, nitrami,nes, and cyclic CHNO compounds. A total
of 171 CHNO compounds are shown in Tables 33
through 41. Comparison of literature and calculated values show that for ArlI° residuals, 68 percent are < ± 4
kJ/mol, 11 percent are > ± 4 but < ± 8 kJ/mol, and 21
percent are > ± S percent. For C;, SO percent of the
residuals are < ± 4 J/mol·K, 6 percent are < ± 4 but
> ±S J/moFK, and 14 percent are> ±8 J/mol·K. For So,
69 percent are < ± 4 J/mol·K, 10 percent are < ± 4 but
> ±8 J/mol·K, and 21 percent are> ±8 J/mol·K.
From an initial examination of the differences between
the literature and calculated values, the CHN family appears to be amenable to prediction. We have applied the
-CH3 quaternary correction for alkane branching to nitrogen atoms in tertiary amines,N ,N-dimethylsubstituted
amides, and N ,N-dimethylsubstituted ureas because better agreement resulted between experimental and estimated values. A corresponding application of the -CH3
tertiary correction to nitrogen atoms in secondary
amines, N -methylsubstituted amides, or N -methyl substituted ureas was not used because it did not lead to significantly smaller differences between experimental and
estimated values.
Comparison of the experimental tlJ/o for the solid
phase of acetamide with the estimated value shows a difference of - 10.41 kl/mot. This· difference is larger than
one would like. However, anomalous behavior has been
reported for crystalline acetamide due to its tendency to
supercool (86EMO/NAU). Acetamide forms an unstable
solid phase along with a stable form. The stable and unstable forms have melting temperatures of 353.5 K and
342.15 K,and enthalpies of melting of 15.6 and
12.5 -12.9 kJ/mol, respectively.
The estimation of the thermodynamic properties of
amino acids and peptides in the solid phase is a particularly challenging task. Some amino acids have been the
subject of a significant amount of calorimetric study;
glycine and hippuric acid are examples. Other amino
acids as well as pep tides have received only limited calorimetric attention. There is a mixture of high quality,
medium quality, and limited quality data on these compounds. Other challenges included accounting for the
dipolar nature of amino acids, and identifying differences
when possible between (DL) racemic and optically active
(R or D, and S or L) isomers. Because the enthalpy of
combustion and formation of glycine has been so· frequently determined, we have used the experimental values for this amino acid and the corresponding data on
811
glycylglycine as the basis for deriving the C-(H)2(CO )(N)
group and group value and the energy correction for the
dipolar nature or zwitterion character of aliphatic amino
acids. Since the zwitterion nature of amino acids and peptides is a unique property and not prominent in the other
organic nitrogen compounds treated in this paper, a separate identification and energy correction was warranted.
The establishment of the zwitterion energy correction
also allows the C-(H)2(CO)(N) group to have property
values not seriously divergent from those groups such as
C-(H)2(C)2, C-(H)2(C)(CO), and C-(H)2(C)(N). The
zwitterion energy correction for solid aliphatic amino
acids and peptides for tlJ/o, C;, and So are -55.10
kJ/mol, - 44.50 J/mol'K, and -13.40 J/mol·K, respectively. Using similar reasoning, a zwitterion energy correction was developed· for amino acids and pep tides
containing an aromatic ring, but required differentiation
between situations in which a -CHr group breaks the
conjugative nature of the aromatic ring from its linkage to
the a-carbon of an amino acid or peptide. For these
cases, the zwitterion energy is designated as "aromatic 1"
and was derived from tlJiO(solid) data for phenylalanine
and phenylalanine peptides; the zwitterion energy correction (for aromatic I) for /lBO, C;, and So are - 32.00
kJ/mol, - 20.50 J/mo}·K, and -13.00 J/mol·K, respectively. For situations in which the aromatic ring of an
amino acid or peptide is bonded directly to amino groups
or to carboxylic acid groups where the influence to ring
conjugation should be stronger than it is for phenylalanine derivatives, a second aromatic zwitterion energy correction was derived to accommodate the estimation of
the aminobenzoic acids, hippuric acid, and hippurylglycine, and designated as "aromatic II"; the zwitterion
energy correction (for aromatic II) for tlJr, C;, So are
-11.00 kJ/mol, 5.00 J/mol·K, and - 9.00 J/moFK, respectively. These group values are also found in Table 2.
Agreement between literature and estimated values is
variable. Future reconciliation of the large residuals may
result from more precise calorimetric determinations of
certain amino acids and peptides as well as some re-adjustment of group values. Better agreement was obtained
between literature and estimated values when
N-(H)2(CO) and N-(H)(C)(CO) groups were developed
separately for amides and ureas in comparison to amino
acids and peptides. At this time, it is not clear whether
the better agreement is a function of differences in the
molecular structure of these organic families or whether
more accurate experimental data will offer new changes
to their estimation.
The residual value for ArRo (solid) for nitrosobenzene
is large, - 85.65 kJ/mol. The group, CB-(NO), and corresponding IlrH° group values, were derived from experimental data on 4-nitroso-l-naphthol. The tlJIo
experimental data for 4-nitroso-l-naphthol (6SHAM/
FAG) are more reliable than those for nitrosobenzene
(30DRUIFLA). The large residual for nitrosobenzene is
probably due to either sample purity or to difficulties
with experimental bomb calorimetric procedures, or
both.
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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812
E. S. DOMAlSKI AND E. D. HEARING
As the development of the second-order group additivity approach to the estimation of thermodynamic properties (57BENIBUS, 69BEN/CRU) began, the enthalpy of
formation of the benzene (~Ht;) molecule was divided by
six to derive the group value for ~Jlo C B-(H)(CB)2 group
in the gas phase. In this division, the resonance or conjugation energy of benzene (-150 kJ·mol- 1) had also undergone a corresponding division. We have attempted to
extend this concept to pyridine and have introduced the
Nr(CB) group which not only includes the energy content
for a property, but also the corresponding component of
the conjugation energy which resides in the pyridine
molecule. Reasonable success was achieved for pyridine
and substituted pyridines in Table 32. The further extension of this concept to five-membered ring systems becomes a more difficult task when they possess an intrinsic
and sizeable conjugation energy, but in addition, contain
a significant amount of strain energy. This situation is
true for five-membered systems such as furan, pyrrole,
and thiophene. We have treated the carbon atoms in
these five-membered ring systems as benzene carbon
atoms, using the CB-(H)(CB)2 group, because their conjugation energies are in the range from 65 to 120 kJ·mol- l .
As a result of this treatment, the ~fHo ring strain corrections (rsc) for furan, pyrrole, and thiophene appear as
negative values. In contrast, the conjugation energy in
1,3-cyclopentadiene is small when compared with its ring
strain energy and its structural description has been
assembled using Cr(H)(Cd) and Co(H) (C) groups
rather the Cr (H)(CB)2 group.
2.4. Organic Sulfur Compounds
The families which comprise the CHS and CHSO compounds are: thiols, sulfides, disulfides, sulfoxides, suIfones, sulfites, sulfates, and cyclic CHS compounds. A
total of 138 CHS and CHSO compounds are shown in
Tables 42 through 49. Agreement between literature and
calculated values shows 80 percent of the residuals for
~Jlo to be < ±4 kJ'mor 1, 14 percent of the residuals to
be > ±4 but < ±8 kJ'mol-t, and 6 percent to be > ±8
kJ·mol- l • For C;, 92 percent of the residuals are < ±4
J'lllo1- t 'K-\ 7 percent are:> ±4 but < ±8 J-mol- 1-K-t,
and 1 percent are> ±8 J·mol-1·K- 1• For So, 87 percent
of the residuals are < ±4 J'mol-I'K- 1, 7 percent are
:>
±4 but < ±8 J·mol-1·K- 1, and 6 percent are:> ±8
j·mol-1·K- 1.
Excluding hydrocarbon compounds, organic sulfur
compounds containing the elements C, H, and S stand
out as offering an extremely high quality array of experimental thermodynamic values for ~Jlo, C;, and So. The
establishment of this high quality array of data on CHS
compounds is due to the need of the petroleum industry
to understand the thermochemistry of organic sulfur
compounds because of their presence in petroleum and
because of the need to understand their energetics and
equilibrium properties in petroleum refining_ Much of
the effort to establish high quality thermodynamic data
for this class of organic compounds resulted from an ex-
perimental effort which took place at the U.S. Bureau of
Mines Thermodynamics Laboratory in Bartlesville, OK
(now called the National Institute for Petroleum and
Energy Research (NIPER» and at the Thermochemical
Laboratory at Lund University, Lund, Sweden. The development of a high precision rotating bomb calorimeter
was a key accomplishment which has led to the determination and publication of extemely precise and accurate
thermodynamic properties for CHS compounds. A rotating-bomb calorimeter is needed because the final state of
sulfur as an aqueous sulfuric acid solution is not homogeneous in its dispersal throughout the interior of the static
combustion bomb and is energetically uncertain. An important phase of the research effort focused on the
establishment of the enthalpies of formation of aqueous
sulfuric acid in various states of dilution. These ~Jlo,s
were then applied toward the identification of the final
state of sulfur in the bomb combustion process for
organic sulfur compounds. This feature is important
bt:.caust:. Lht:. t:.nt:.rgt:.Lics of tht:. final lht:.rmodynamic state
of the combustion process must be clearly and precisely
defined. Without a knowledge of the final state of sulfur
in the form of an aqueous sulfuric acid solution for the
combustion reaction, highly precise and accurate data
would not be available. For additional information, the
reader should examine 56ROS, 62SKI, and 79SUN/
MAN.
The research effort in the two laboratories at
Bartlesville and Lund was responsible for publication of
high quality data available on organic sulfur compounds
in the chemical literature and the subsequent good agreement found here between experimental and estimated
values as presented in Tables 42 through 49.
Collectively, the residuals shown for thiols and sulfides
are very small. Of the organic sulfur families, sulfones appear to be less well-behaved, but agreement here between experimental and estimated values is still
reasonably good.
2.5. Organic Halogen Compounds
The families which comprise the CHX and CHXO
compounds arc: fluorides, chlorides, bromides, iodides,
and mixed halogen compounds. A total of 258 halogen
compounds are shown in Tables 50 through 54. Agreement between experimental and calculated values shows
54 percent of the residuals for ~rH° to be < ± 4 kJ'mol- 1,
17 percent to be > ±4 and < ±8 kJ'mol- 1, and 29 percent to be > ±8 kj·mol- 1. For C;, 76 percent of the
residuals are < ±4 j'mol-1'K- 1, 11 percent are> ±4 but
< ±8 kJ'mol- 1, and 13 percent are> ±8 j·mor1·K- 1.
With respect to So, 70 percent are < ±4 J-mol-I'K- 1, 17
percent are> ±4 but < ± 8 j'mol-1'K- 1, and 13 percent
are> ±8 j·mol-1·K- 1.
In contrast to hydrocarbons and organic sulfur
compounds, the thermodynamic properties of organic
halogen compounds are collectively not known as precisely. In addition, halogen-halogen interactions operate
which require interpetation. When these interactions
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
813
The details of the Pedley scheme are discussed in a
cursory manner in Appendix 3 and more fully in 86PEDI
NAY. A comparison of estimated values from the PedJey
scheme and that used in this work has been made for 20
hydrocarbons and 20 organic oxygen compounds. The results indicate that differences between literature and estimated values are about the same for the two groups of
compounds tested.
are overlooked, they tend to make the differences between literature and estimated values larger than they
should be.
The use of a rotating bomb calorimeter for the determinationof enthalpies of combustion and for the derivation of enthalpies of formation is needed for organic
halogen compounds. The enthalpy of formation of the final state of the hydrohalogen acid in aqueous solution
must be determined in order to have a defined thermodynamic final state for the combustion process .. Additional
problems prevail with organic chlorine compounds in that
they form about 15-20% elemental gaseous chlorine, CI~,
and about 80-85% HC) in aqueous solution during the
bomb combustion. A reducing agent such as a solution of
arsenious oxide must be added to the combustion bomb
prior to its closure with the sample so that the Ch is converted to Cl- and enters the aqueous solution. Similarly,
without a reducing agent, organic bromine compounds
form about 80-85% bromine, Br2, and 15-20% HBr in
aqueous solution. Aqueous arsenious oxide reduces the
Br2 to aqueous HBr during the oxidation reaction when
the reducing agent is added to the bomb prior to closure.
We have demonstrated the successful extension of the
second-order group-additivity method for the estimation
of t1J-/0, C;, and So at 298.15 K to liquid and solid organic
compounds. A re-examination of group values for the gas
phase was performed in order to maintain internal
consistency with the condensed phase. This work has
been carried out for 1512 organic compounds containing
the elements carbon, hydrogen, oxygen, nitrogen, sulfur,
and halogens. A total of over 3700 comparisons between
literature and estimated values have been made for ~fHo,
C;, and So in the gas, liquid, and solid phases. Overall, for
The combustion process for organic fluorine compounds
the compounds covered, the estimation of AJ-/° showed
give aqueous HF as the only fluorine combustion product
while organic iodine compounds yield crystalline elemental iodine as the singular iodine-containing product. For
additional information, the reader should examine
56ROS, 62SKI, and 79SUN/MAN.
The large differences between the experimental and
estimated values for ~rH°(gas) and ~fHO(solid) for
decafluorobiphenyl (322.8 and 337.84 kJ'mol-l, respectively) are not easily explained. The study reported by
that 67 percent of the residuals were < ±4 kJ'mol-t, 16
percent were > ± 4 but < ± S kJ·mol- 1, and 17 percent
were> ±S kJ·mol- l . Values for C; showed that SO percent of the residuals are < ±4 J·mol-1·K- 1, 10 percent
are > ±4 but < ±8 J-mol-1'K- 1, and 10 percent are
>±8 J·mol-1·K- 1. Values for So show that 76 percent of
the residuals are < ±4 J'mol-1'K-t, 14 percent are> ±4
but < ±8 ]'mol-I'K- 1, and 10 percent are > ±8
J·mol-1·K- 1.
79PRIISAP2 for the c.ornbus.tion of C 12F lO
in(H~~t~s.
thM
CO2, CF4, and F2 are the only products of combustion in
excess oxygen. Several "reasons may explain the large differences. Possible explanations include: the energy
corrections for the interactions between fluorine atoms in
CuF10 may be different than those which are currently
viewed; or, the quantitative determinations of the CF4
and F2 as combustion products may be in error.
We have attempted to correct for the interactions
between halogen atoms in the various halogen families
using cis -, ortho, or meta corrections, but success here is
limited.
2.6. Comparison with an Extended Second-order
Group Additivity Scheme
An extended multi-parameterized second-order group-
2.7. Summary and Conclusions
Th~
grol1ps
~ncl
grollp VR)nes deve)oped in this work
should be helpful to thermochemists and chemical engi.
neers for the estimation of enthalpies of formation, heat
capacities, and entropies at 298.15 K and 101,325 Pa
when their needs for predicted values of these thermodynamic properties arise. This estimation technique can
also be used to establish whether a new experimentally
determined value for ~fHo, C;, or So comes within the
range of expectations of group additivity as dictated by
the experience already shown with this method.
Comparisons in Appendix 2 between literature values
for the enthalpy and entropy of fusion and the enthalpy
of vaporization, corrected from
either Tm or Tb
to 298.15 K, with corresponding differences [dJiO(soJid)
- ~J-/°(liq)], [SO(solid) - SO(liq)], and [~JiO(liq) dfHO(g)], respectively, show that internal consistency
does exist for the compounds tested.
additivity t:stimaliull scheme has been developed by 1.B.
The limilc;d compari:suJJ uf hydrucarbun and uxygen-
Pedley and co-workers (86PED/NAY).
The Pedley scheme is limited to the estimation of
enthalpies of formation of organic compounds at 298.15
K in the gas phase. The additional parameterization
accounts more comprehensively for nearest- and next-tonearest neighbor interactions than the estimation scheme
developed by S. W. Benson and co-workers and used in
this work.
containing compounds in Appendix 3 suggest that the
extra effort taken in the Pedley scheme to account for
nearest~ and next-to-nearest neighbor interactions may
have either a very small or even negligible effect upon
reducing the degree of differences between literature and
estimated values for enthalpies of formation at 298.15 K
in the gas phase.
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
814
3. Tables of C-H-N-O-S-Halogen Compounds
TABLE 1. Summary of tables of C-H-N-Q-S Halogen Families
Table 1.
Table 2.
Table 3.
C-H-N-Q-S-Halogen Families
Listing of Groups and Group Values
General Definitions and Examples of Notations
for Molecular Groups
Hydrocarbon Compounds
Table
Name
Description
Table 4.
Table 5.
Table 6.
Table 7.
Table 6.
Table 9.
Table 10.
Table 11.
Table 12.
Table 13.
Table 14.
n-Alkanes
t-alkanes
q-Alkanes
n-Alkenes
s-Alkenes
Alkynes
Aromatic CH-ol
Aromatic CH-02
cyclic CH-01
Cyclic CH-02
Cyclic CH-03
normal alkanes
tertiary branched alkanes
quaternary branched alkanes
linear alkenes
branched alkenes
alkyne hydrocarbons
aromatic hydrocarbons
aromatic hydrocarbons
cyclic hydrocarbons
cyclic hydrocarbons
cyclic hydrocarbons
Total Hydrocarbon compounds
No. of Compounds
25
35
16
32
34
28
42
80
40
48
47
427
CHO Compounds
Table
Name
Description
alcohols, diols, triols, phenols
linear, branched, and cyclic ethers
aldehydes
ketones
linear, branched, cyclic, and
aromatic acids
anhydrides
esters and lactones
peroxides
hydroperoxides
peroxyacids
carbonates
Table
Table
Table
Table
Table
15.
16.
17.
18.
19.
Alcohols
Ethers
Aldehydes
Ketones
Acids
Table
Table
Table
Table
Table
Table
20.
21.
22.
23.
24.
25.
Anhydrides
Esters
Peroxides
Hydroperoxides
Peroxyacids
Carbonates
Total CHO compounds
No. of Compounds
69
52
16
42
89
11
74
7
9
8
3
381
CRN Compounds
Table
Table
Table
Table
Table
Table
Table
Table
26.
27.
28.
29.
30.
31.
32.
Name
Description
Amines
Imines
Nitrites
Hydrazines
Diazenes
Azides
Cyclic CRN
Linear, branched, cyclic, aromatic
imines
linear, branched, CYCliC, aromatic
hydrazines
diazenes
azides
heterocyclic nitrogen compounds
Total CHN compounds
No. of Compounds
50
2
27
6
14
6
32
137
J. Phys. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
815
TABLE 1. C-H-N-o-S-Halogen families (Continued)
CHNO Compounds
Table
Name
Description
Table 33.
Table 34.
Table 35.
Tahle ~_
Table 37.
Table 38.
Table 39.
Table 40.
Table 41.
Amides
Uress
Amino acids
Nitroso compounds
Nitro compounds
Nitrites
Nitrates
Nitramines
Cyclic CHNO
Linear, Branched, Cyclic, Aromatic
Ureas
Amino acids and peptides
Nitroso and cyanato compounds
Linear, branched, cyclic, aromatic
Nitrites
Nitrates
Nitramines
Cyclic ami des
No. of compounds
28
24
38
9
50
3
6
10
3
171
Total CHNO compounds
CHS and CHSO Compounds
Table
Table
Table
Table
Table
Table
Table
Table
Table
42.
43.
44.
45.
46.
47.
48.
49.
Name
Description
Thiols
Sulfides
Disulfides
Sulfoxides
Sulfones
Sulfites
Sulfates
Cyclic CHS
Linear, branched, cyclic, aromatic
Linear. branched. aromatic
Disulfides
Sulfoxides
Linear, branched, aromatic
Sulfites
Sulfates
Heterocyclic sulfur compounds
No. of compounds
31
33
8
6
38
5
4
13
138
Total CHS and CHSO compounds
Halof,ten Compounds
Table
Table
Table
Table
Table
Table
50.
51.
52.
53.
54.
Name
Description
Fluorides
Chlorides
Bromides
Iodides
Mixed Halogen compounds
CHF and CHFO compounds
CHC} and CHCIO compounds
CHBr and CHBrO compounds
CHI and CHIO compounds
CHCIF, CHCIBr, CHBrF, CHFI compounds
No. of compounds
46
116
39
39
18
Total Halogen compounds
258
Total of all compounds
1512
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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816
E. S. DOMALSKI AND E. D. HEARING
TABLE
Group
d,Ho
(gas)
2. Listing of groups anp group values
C;
(gas)
So
(gas)
dfHo
(liq)
d,H o
C;
SO
(Iiq)
(liq)
(solid)
Cop
So
(solid) (solid)
CH Groups
C-(H)3(C)
-42.26
25.73
127.32
-47.61
36.48
83.30
-46.74
C-(Hh(C)2
C-(H)(Ch
-CH3 corr ,tertiary)
C-(C)4
-CH3 corr (quaternary)
-CH3 corr (tert/quat)
-CH3 corr (quat/quat)
Co(Hh
Co(H)(C)
-20.63
-1.17
-2.26
19.20
-4.56
-1.80
-0.64
26.32
36.32
22.89
20.08
0.00
16.53
0.00
0.00
0.00
21.38
18.74
39.16
-53.60
0.00
-149.49
0.00
0.00
0.00
115.52
33.05
-25.73
-4.77
-2.18
17.99
-4.39
-1.77
-0.64
21.75
31.05
30.42
21.38
0.00
10.24
0.00
0.00
0.00
28.37
24.60
32.38
-23.89
0.00
-98.65
0.00
0.00
0.00
86.19
28.58
-29.41
-5.98
-2.34
12.47
-4.35
-2.70
-2.24
22.43
25.48
44.14
28.28
36.78
15.10
18.54
17.57
-50.84
·27.74
-61.33
39.16
22.18
30.42
23.22
31.67
26.19
-29.83
13.30
-41.92
35.65
21.75
28.28
37.95
28.28
-74.48
32.88
-20.88
18.54
15.90
18.54
35.73
27.74
-51.97
27.74
206.92
22.18
38.58
22.18
31.67
13.30
32.97
17.53
27.91
56.07
17.53
35.65
21.75
31.67
13.30
17.53
35.65
21.75
38.20
30.83
-25.73
25.10
29.29
31.67
49.91
-24.35
32.50
20.63
-1.63
-2.26
22.13
-4.56
-1.17
-18.92
27.49
0.00
9.16
0.00
20.08
24.77
-50.38
0.00
-150.23
0.00
-53.60
42.08
30.12
0.00
28.74
0.00
21.38
40.88
-28.07
0.00
-108.20
0.00
-23.89
19.32
-6.49
-2.34
12.51
-4.35
-5.98
-21.60
4.85
17.24
-8.03
0.00
5.06
0.00
-5.02
-2.18
20.79
-4.39
-4.77
-24.43
-24.73
-6.90
5.27
17.48
0.00
0.00
0.00
0.00
5.73
17.57
113.50
115.10
22.55
13.22
101.96
26.32
104.47
107.15
39.96
25.59
67.57
14.25
110.34
101.66
121.42
120.76
120.76
-19.70
-3.16
-2.26
10.71
10.17
14.27
20.97
17.45
0.00
39.92
17.77
25.94
42.80
-45.69
0.00
114.77
119.00
104.80
-22.13
32.30
30.39
32.36
103.28
103.28
-29.41
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-2.34
26.38
-4.35
0.00
-4.56
-41.14
-2.18
22.83
-4.39
-39.08
20.67
0.00
0.00
Co(C)2
Co(H)(CI)
Co(C)(CI)
Co(Cd ) (CB)
Co(H)(CB )
Ct-(C)(CB)
Co(H)(C)
C-(H)4. Methane
Co(CB)Z
C-(H)2(C)(Cd)
C-(H)(C)2(Cd)
-CH) corr (tertiary)
C-(C)3(Cd)
-CH] corr (quaternary)
C-(H)(C)(Cdh
C-(H)2(Cdh
C-(H)2(Cd)(CB)
C-(H)(C)(Cd)(CB )
cis (unsat) corr
tert-Buty) cis corr
C-(H)
Ct-(C)
Ca-(Cc,)
Ct-(CB)
Ct-(C)
C-(H)l(C)(C)
C-(H}( C)2( C)
-CH3 corr (tertiary)
C-(C)3(Ct)
-CH3 corr (quaternary)
C-(Hh(Ct)2
C-(C)2(Ct)2
C.,.
67.45
56.69
21.92 23.01
-48.81 -16.89
0.00
0.00
- 83.63 - 33.19
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-48.81
0.00
16.89
0.00
0.00
0.00
0.00
142.fi7
15J~fi
2fi.2R
134.fiR
30,£)4
14.39
131.08
CB-(H)(CB)2
Co-(C)(CB)2
CB-(Cd ) (CB)2
13.81
23.64
24.17
13.61
9.75
14.12
48.31
-35.61
-33.85
8.16
19.16
19.12
22.68
10.10
9.44
28.87
-19.50
-9.04
6.53
13.90
20.27
20.13 22.75
-23.26 -5.50
- 20.00 - 10.00
C O-(C1 )(CO )z
24.17
14.12
-33.85
19.12
9.44
-904
7.0.07
- 20JlO - 10.00
Co-(CB)3
C-(C)2(CB)2
C-(H)2(C)(CB)
C-(H)(C)2(CB)
C-(CB) (C)3
21.66
13.12
-36.57
17.21
17.07
-21.34
-4.52
18.28
25.61
22.45
18.28
42.59
-48.00
-147.19
-24.81
-5.82
18.70
22.90
17.50
5.17
47.40
-13.90
-96.10
17.03
52.81
-22.10
-3.50
21.57 .
C-(H)2(CB)2
-46.43
-26.50
32.91
51.97
-21.47
11.50
28.12
c-(H)(C) (C.,)z
C-(H)(CB)3
C-(CB)J(C)
-6.86
-1.72
-6.00
49.38
26.90
-21.44
69.06
22.85
16.40
43.55
34.48
116.25
63.64 - 12.62
39.83
J. Phya. Chem. Aef. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Group
817
2. Listing of groups and group values
AcHo
c;
(gas)
(gas)
SO
(gas)
AcHo
(liq)
Co
p
(liq)
SO
(liq)
AlHo
(solid)
c;
SO
(solid) (solid)
CH Groups
C-(CB)4
CBr(CBF)(CB);Z, ,
CBr(CB)(CBFh
CBr(CBF)3
cs-(CB)2(CBF)
Cs-(CB)(CBFh
27.04
20.10
16.00
3.59
0.00
0.00
15.83
11.50
-0.90
9.52
-5.54
22.46
64.89
14.10
12.00
1.94
-8.77
47.93
58.74
2.30
5.77
8.00
-6.00
2.00
7.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
55.06
109.46
127.26
65.53
-24.92
-4.02
-13.18
-1.92
ortho corr, hydrocarbons
meta corr, hydrocarbons
1.26
-0.63
6.40
0.71
-2.50
0.00
3.26
0.00
3.50
0.00
0.00
0.00
5.00
2.00
Cyclopropane rsc (unsub)
Cyclobutane rsc
Cyclopentane rsc (unsub)
Cyclohexane rsc (unsub)
Cycloheptane rsc
CycIooctane rsc
CycIononane rsc
CycIodecane rsc
CycIoundecane rsc
CycIododecane rsc
115.15
110.89
26.75
0.68
26.34
40.65
52.91
51.99
47.56
17.31
-12.73
-19.34
-31.44
-31.07
-37.14
-43.17
134·86
126.04
116.22
78.18
73.97
70.78
111.58
106.64
22.84
-1.77
23.50
38.10
50.40
50.61
47.55
-28.53
-10.68
-23.32
-26.21
-32.19
-27.88
51.48
42.24
10.07
15.89
2.96
114.43
34.00
10.94
CycIotridecane rsc
Cyclotetradecane rsc
Cyclopentadecane rsc
CycIohexadecane rsc
Cycloheptadecane rsc
Cyclopropene rsc
Cyclobutene rsc
Cyclopentene rsc (unsub)
Cyclohexene csc
Cycloheptene rsc
21.84
49.37
8.03
8.41
-13.59
223.26
125.81
24.18
5.61
21.81
Cyclooctene rsc
1,3-CycIopentadiene rsc
1,3-Cyclohexadiene rsc
1,4-Cyclohexadiene rsc
1,3-Cycloheptadiene rsc
1,5-CycIooctadiene rsc
1,3,5-Cycloheptatriene rsc
Cyclooctatetraene rsc
Spiropentane rsc
24.65
24.07
17.14
-2.69
27.54
39.34
16.84
71.37
248.50
18.63
-26.31
-19.97
102.26
116.38
286.59
Cyclopropane (sub) rsc
Cyclopentane (sub) rsc
CycIohexane (sub) rsc
Cyclopentene (sub) rsc
Naphthalene (unsub)
Naphthalene (1 sub)
Naphthalene (2 sub)
105.95
19.55
-0.39
24.31
0.00
0.00
0.00
-27.87
-22.82
-24.50
11.83
14.39
16.48
l1R.39
23_,,9
-23_32
56.65
83.97
117.11
-19.66
-2.06
19.82
0.00
-21.:1;0
OJlO
-23.00
0.00
-26.21
-15.82
0.00
0.00
0.00
25.10
48.37
0.00
0.00
0.00
-4.02
-15.22
16.39
13.29
-54.12
-57.63
-41.52
-46.00
53.75
53.67
86.59
79.98
46.27
24.83
37.48
65.09
67.14
69.56
-11.67
-26.53
-19.50
113~76
95.69
21.45
2.04
-15.82
-20.26
48.37
29.34
18.26
23.95
16.41
-5.64
-26.56
-34.22
50.18
36.41
-7.45
-54.00
23.35
84.96
36.42
18.59
77.07
242.58
-nKIR
11:1,89
2.60
162.81
96.58
cis -Decalin rsc
127.00
183.44
tram.Decalin n;c
cis -Hexahydroindan rsc
trons-Hexahydroindan rsc
2,2-Metacyclophane rsc
2,2-Metaparacydophane rsc
2,2-Paracyclophane rsc
3,3-ParacycJophane rsc
Adamantane rsc
Fluoranthene rsc
12::t81
-183.24
19.51
15.16
52.08
99.35
125.09
50.95
-6.14
63.21
126.77
34.00
10.30
14.90
3.18
62.47
59.66
--1.'13
-5.92
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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818
E. S. DOMALSKI AND E. D. HEARING
TABLE
Group
2. Listing of groups and group values -
litHO
(gas)
Co
p
(gas)
So
(gas)
litHO
(liq)
Continued
Co
p
(Iiq)
So
(Iiq)
-67.59
-63.45
litHO
(solid)
Co
So
p
(solid) (solid)
CH Groups
Bicydo(2.2.2]octanc ..lie
27.12
BicycIo[3.3.3]undecane rsc
cis-Bicyclo[6.1.0]nonane rsc
Bicyclo[I.1.0]butane rsc
Bicyclo[3.1.0]hexane rsc
BicycJo[22.1 ]hepta-2,5-diene rsc
Tetracyclo-[3.2.02,7.04,6]heptane rsc
99.06
115.55
260.70
123.16
125.29
366.75
Tricyclo[2.2.1.02,6]heptane rsc
Bicyclo[2.2.1]hept-2-ene rsc
Bicyclo[2.2.1 ]heptane rsc
BicycIo[4.1.0]heptane rsc
Pentacyclo-[4.2.0.02,5.03,8.04,7]-octane rsc
BicycIo[2.2.2]oct-2-ene rsc
148.67
82.79
43.49
106.99
674.60
33.64
BicycIo[4.2.0]octane rsc
Hicyclol5.l.UJoctane rsc
trans-BicycIo[6.1.0]nonane rsc
Bicyclo[3.3.1 ]nonane rsc
cis -BicycIo[3.3.0]octane rsc
trans-Bicyc1o[3.3.0]octane rsc
41.52
124.10
109.35
254.70
117.56
124.87
356.45
139.67
73.58
45.39
101.39
102.73
57.01
632.~4
56.36
100.72
95.72
IU9.42
lU3.62
107.05
19.25
33.22
59.52
107.25
39.63
27.92
54.72
CHO Groups
CQ-(H)2, Formaldehyde
CQ-(C)(CO)
CQ-(H)(CO)
CQ-(CO)(CB)
CQ-(O)(CO)
CQ-(Cd)(O)
CQ-(C)(O)
CQ-(H) (0)
CQ-(0)2
CQ-(H) (C!)
CQ-(Csh
-108.60
-121.29
105.98
-112.30
-123.75
-136.73
-137.24
-124.39
-111.88
-126.96
-110.00
CQ-(C) (C8 )
CQ-(H) (C8)
CQ-(O)(CB)
-148.82
-121.35
-125.00
CQ-(C)2
CQ-(H)(C)
CQ-(C)(C!)
Q-(CO)z, aliphatic
Q-(CO)z. aromatic
-132.67
-124.39
23.43
29.00
-214.50
-238.30
-198.03
-188.87
-254.30
-167.00
-20.75
-72.26
-139.29
Q-(~)(CO)
()-(C)(CO)
Q-(H)(CO)
Q-(CB) (CO)
Q-(C)(O)
Q-(H)(O)
Q-(C!)z
Q-(H)(C!)
Q-(C)(C!)
Q-(CB)2
Q-(C) (C8)
Q-(H)(C8)
Q-(C)z
O-(H)(C)
Cr(H)(CO)
Cr(C)(CO)
-129.33
-77.66
-92.55
-160.30
-101.42
35.40
224.54
-135.04
-140.75
-123.30
-155.56
-149.37
142.42
-122.00
-153.05
-119.00
40.63
48.16
44.98
65.10
31.46
-145.22
-138.12
-140.00
73.35
54.22
48.16
64.31
147.03
-152.76
-142.42
-1.08
34.16
11.80
16.23
36.03
101.71
-230.50
-220.90
-201.42
-196.02
-285.64
-165.50
-23.50
-101.75
-137.32
52.97
65.10
27.07
5.28
24.56
24.56
29.00
62.59
62.59
147.03
19.58
19.58
37.82
32.72
94.68
-117.75
-120.81
-134.10
153.60
123.00
33.81
93.55
43.75
44.98
32.90
32.13
4.25 -42.92
-116.00
109.33
-143.70
-160.18
-145.00
71.38
23.72
43.75
32.13
157.95
-235.00
-207.00
38.28
38.28
-210.60
-282.15
-170.00
-30.20
-105.30
-6.00
44.60
29.08
12.09
21.78
45.32
23.31
15.90
3.14
29.25
28.62
37.78
51.21
18.16
18.54
121.50
29.33
-133.72
85.27
-104.85
-191.75
-110.83
-159.33
18.16
121.50
-191.50
44.64
32.30
15.61
35.19
2,6.61
28.12
18.62
8.10
44.64
24.27
43.89
26.78
-96.20
-122.87
-199.25
-119.00
43.89
-199.66
29.25
28.62
7.82
-18.66
27.53
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 2. Listing of groups and group values Group
llfBo
(gas)
c;
SO
(gas)
(gas)
819
Continued
AfHo
(liq)
c;
(liq)
SO
(liq)
AlBo
(solid)
-61.34
-50.84
33.05
30.42
39.08
31.05
26.19
23.22
24.60
-41.92
-29.83
28.58
27.91
32.97
25.48
-43.72
10.50
-5.61
4.39
39.71
-10.59
144.52
8.15
1.00
-42.89
-0.29
0.08
1.59
-23.06
26.15
-3.89
-24.14
-47.61
-19.62
-26.61
11.67
15.56
7.99
17.41
29.29
36.48
-85.98
-24.52
39.87
83.30
-19.10
24.02
-9.83
-27.90
-46.74
-114.10
-SO.51
21.92
67.45
24.73
56.69
126.63
-152.46
123.43
-133.34
7.44
-46.71
14.81
-14.39
-58.45
8.08
-113.97
-114.39
-53.56
-57.78
-62.22
-33.76
-27.49
-107.74
-99.54
-41.30
-51.42
-62.89
-29.17
-28.62
21.71
-14.39
3.72
60.46
57.49
So
c;
(solid) (solid)
CHO Groups
Cr-{O)(Cd )
Ca(O)(C)
Cr(O)(H)
C-(CO)
Cr(CO)(CBh
Cr(O)(CS)2
C-(H)z(CO)2
C-(CO) (C)3
C-(H)(CO)(C)2
C-(H)2(CO)(C)
C-(H)3(CO)
C-(H)2(CO)(~)
C-(H)z(CO)(C)
C-(H):I(CO)(Cu )
C-(H)(CO)(C)(Cs)
C-(H)(O)(CO)(C)
C-(O)4
C-(H)(O)3
C-(O)3(C)
C-(O)z(C)2
C-(H)(Oh(C)
C-(H)z(O)2
C-(H)2(O)(CB)
C-(H)z(O)(Cd )
C-(H)(CO)(C)(CB)
C-(H)(CO)(C8)2
C-(O)(CBh
C-( 0)( C)3 (ethers.esters)
C-(H)(0)(C)2 (ethers,esters)
C-(0)(C)3 (alcohols,peroxides)
C-(H)(0)(C)2 (alcohols,peroxides)
C-(Hh(O)(C)
C-(H)3(O)
Q-(CO) (0)
C-(C)2(0)(CS )
C-(H)( C)( 0)2
Glutaric anhydride rsc
Succinic anhydride rsc
Phthalic anhydride rsc
Cyclopentanone rsc
Cyclohexanone rsc
Cyclobeptanone rsc
Cyclooctanone rsc
Cyclononanone rsc
Cyclodecanone rsc
Cycloundecanone rsc
Cyclododecanone rsc
Cyclopentadecanone rsc
Cycloheptadecanone rsc
Cyclobutane-l,3-dione rsc
Ethylene oxide rsc
Trimethylene oxide rsc
Furan rsc
Tetrahydrofuran rsc
Tetrahydropyran rsc
36.78
44.14
36.32
15.50
-4.75
-30.74
23.93
-0.25
-21.84
-42.26
-16.95
-25.48
16.20
9.50
-19.46
-13.50
-26.10
-32.90
-42.26
-88.00
15.30
20.89
4.76
30.66
22.85
10.50
10.76
7.33
20.43
15.70
19.39
12.91
9.41
4.87
140.48
114.62
107.35
-12.18
24.28
5.71
17.57
15.10
18.74
15.86
24.69
25.73
17.74
14.60
17.78
15.73
19.96
20.33
25.73
.,
39.58
127.32
37.49
-141.92
-52.80
-144.60
-43.05
43.43
127.32
0.79
-21.00
-11.13
-27.60
-35.80
-47.61
-90.00
25.80
12.38
39.92
46.48
41.30
20.46
25.56
65.58
49.83
33.64
36.48
23.85
-94.68
-25.31
-122.48
-29.83
32.59
83.30
66.98
15.10
5.60
6.31
9.01
22.57
17.73
20.53
18.02
- 85.48 -14.77
4.77
6.95
21.92 24.73
67.45 56.69
8.91
-10.60
-5.52
-11.08
-31.82
-0.50
-20.08
-12.25
-29.08
-33.00
-46.74
-80.50
29.30
-52.50
-25.61
11.29
37.38
55.28
47.11
74.77
89.49
94.10
-10.92
132.00
104.82
-28.73
113.66
-9.97
17.70
1.32
-23.90
-22.38
80.50
-28.49
-42.22
47.18
14.60
0.80
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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820
E. S. DOMALSKI AND E. D. HEARING
TABLE 2. Listing of groups and group values AJr
(gas)
Group
c;
SO
(gas)
(gas)
Continued
AfHo
(liq)
c;
SO
(liq)
(liq)
I1fH o
(solid)
-12.00
So
c;
(solid) (solid)
CHO Groups
1,3-Dioxolone rae
29.06
18.7S
-37.74
1,3-Dioxane rsc
l,4-Dioxane rsc
1,3-Dioxepane rsc
Trioxane rsc
10.90
19.15
25.52
25.02
4.40
9.76
20.01
-42.26
-29.50
-49.20
86.28
Tetraoxane rsc
~- Propiolactone rsc
T-Butyrolactone rsc
T-Valerolactone rsc
8-Valerolactone rsc
34.23
97.95
34.98
26.06
42.51
75.43
10.16
4.75
19.19
-5.40
-16.61
31.85
21.56
16.74
to.77
Caprulactonc
-24.34
73.16
r:tC
Undecanolactone rsc
Ethylene carbonate rsc
Cyclobutane methyl carboxylate rsc
Blcyclobutane methyl carboxylate rsc
l,4-Dimethylcubane dicarboxylate rsc
2-Deoxy-D-ribose rsc
P-D-Ribose rsc
a-D-Glucose rsc
-21.92
-4.92
-28.12
-33.05
23.90
75.21
79.08
222.27
219.98
595.80
590.73
0.25
12.65
6.30
COOH-eOOH (ortOO corr)
CUUH-CUUH (meta corr)
CH3O-COOH (ortho corr)
CH3D-COOH (meta corr)
OH-oH (ortho corr)
UH-QH (meta corr)
OH-eOOH (ortOO corr)
34.14
15.00
8.96
-23.94
13.14
3U.00
U.OO
15.00
5.00
7.00
23.00
5.00
16.00
U.UU
Z.OO
-20.00
0.00
67.45
21.92
56.69
23.01
0.00
-84.14
0.00
0.00
32.00
71.27
-8.00
-39.00
39.00
48.75
70.00
CHN and CHNO Groups
-42.26
-28.30
-16.70
-2.26
0.29
-4.56
-30.00
-24.14
25.73
22.68
18.62
0.00
18.41
0.00
N-(H)2(C) (first, amino acids)
N-(H)2(C) (second, amino acids)
N-(H)(Ch
N-(C)3
19.25
19.25
67.55
116.50
24.35
24.35
12.28
N-(H)2(N)
N-(H)(C)(N)
N-(C)2(N)
N-(CR},(N)
N-(H)(CB)(N)
N-(CO)2(N)
47.70
89.16
120.71
87.50
73.40
N-(H)(CJ)2
N-(C) (CJ)2
83.55
120.64
50.50
C-(H)](N)
C-(Hh(C)(N)
C-(H)(C)2(N)
-eH] corr (tertiary)
C-(C)3(N)
-eM3 corr (quaternary)
C-(H)2(N)2
C-(H)z(CB)(N)
N-(H)2(CB)
N-(H)(C)(Cg )
N-(C)2(CB)
N-(C)(CB)2
N-(H)(CB )2
-47.61
-30.80
-14.65
-2.18
5.10
-4.39
36.48
30.42
28.28
0.00
19.66
0.00
-26.09
19.79
15.10
124.40
126.90
33.96
-61.71
0.33
0.33
51.50
112.00
26.36
122.18
25.30
75.00
119.00
127.32
42.26
-63.55
0.00
-152.59
0.00
83.30
32.38
-20.00
0.00
-87.99
0.00
-46.74
-34.00
13.90
-2.34
1.00
-4.35
-26.00
-33.31
62.59
62.59
59.37
26.11
71.71
71.71
32.09
-38.62
-6.30
-46.00
47.80
101.00
49.41
49.04
41.67
60.58
22.05
-26.94
18.97
137.35
66.90
73.62
45.40
88.92
97.38
-11.00
62.59
-21.60
26.00
~9J)O
2h~21ii
h5~20
3h~5~
-50JlO
126.40
120.44
83.55
109.40
97.38
50.50
10.75
7.95
96.50
89.30
45.40
-36.50
19.25
24.35
126.90
0.00
71.71
-3.00
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Group
2. Listing of groups and group values -
821
Continued
afHo
c;
SO
air
c;
so
(gas)
(gas)
(gas)
(liq)
(liq)
(liq)
!lfRo
(solid)
SO
c;
(solid) (solid)
CHN and CHNO Groups
N-(CB)3
Nr(C)
NrlCB)
123.15
81.46
69.00
10.07
47.01
121.80
73.68
54.50
NA-(C)
NA-(CB )
NA-(oxide)(C)
C-(H)z(C)(NA)
C-(H)(C)z(NA )
C-(C)3(NA )
109.50
109.50
40.80
-20.70
-2.66
11.S0
104.85
104.85
22.65
-2S.70
-5.42
IS.50
Co(H)(N)
Co(C)(N)
-16.00
-5.74
-IS.50
-S.62
CB-(N)(CB)2
CR-(NO)(CBh
Cs-(NOZ)(CBh
CB-(CNO) (CBh
CB-(CN)(CBh
Ca-(NA)(CB)Z
Co-(H) (N1)z
-1.30
21.50
-1.45
-177.63
151.00
22.S5
6.30
CQ-{H)(N)
CQ-{C)(N)
CQ-(CB)(N) (amides)
CQ-(CB)(N) (amino acids)
CQ-(Cd)(N)
CQ-(N)z
N-(H)z(CO) (amides, ureas)
N-(H)z(CO) (amino acids)
N-(H)(C)(CO) (amides, ureas)
N-(H)(C)(CO) (amino acids)
N-(C)z(CO)
N-(H)(CB)(CO)
N-(H)(CO)z
N-(C) (CO)z
N-(CB)(CO)z
N-(CB)z(CO)
N-(C)(CB)(CO)
C-(H)3(CN), Acetonitrile
C-(H)z(C)(CN)
C-(H)(C)z(CN)
C-(C)3(CN)
C-(C)Z(CN)2
C-(H)Z(Cd)(CN)
Cr-{H)(CN)
C-(CN)
16.07
-43.53
107.50
19.75
36.40
-29.41
10.50
-13.00
-3.95
1.50
15.02
-24.43
-28.30
73.30
79.95
85.25
122.38
20.08
51.80
64.75
-124.39
-133.26
29.00
22.S0
147.03
56.70
-188.00
-18S.00
65.10
49.16
93.55
-171.80
-111.00
32.40
96.00
-190.50
17.00
88.25
-63.90
-63.90
-17.10
17.10
62.00
43.01
43.01
23.51
23.51
13.93
-91.00
-11.64
57.00
103.00
103.00
41.09
-63.00
-63.00
-16.28
-16.28
45.00
-20.84
-39.00
9.75
23.00
-32.50
155.69
121.20
18.65
0.25
50.96 110.46
50.45
-194.60
-177.75
-177.75
39.00
111.50
37.00
40.00
-203.10
124.00
69.00
-65.25
-59.75
-9.80
5.50
55.00
-3.50
-15.50
45.88
-36.00
3.30
18.00
33.03
-30.80
64.00
56.20
13.00 - 37.57
-41.00
-157.02
9.12
60.85
72.00
74.04
94.52
113.50
137.96
95.31
146.65
264.60
52.22
47.86
44.94
42.38
158.41
284.14
C-(H)3(N0 2), Nitromethane
C-(H)z(NOz)z, Dinitromethane
C-(H)(NOz)3, Trinitromethane
C-(NOz).., Tetranitromethane
-74.86
-58.90
-0.30
82.30
57.32
C-(H)2(C)(NOz)
C-(H)(C)z(N0 2 )
C-(C)3(N02)
C-(H)Z(CB)(NOz)
C-(H)(C)(NOz)z
C-(C)Z(N02)2
C-(H)(C)(CO)(N)
C-(H)z(CO)(N)
C-(H)(CB)(CO)(N)
-60.50
-53.00
-36.65
-62.00
-36.80
53.14
49.58
-28.50
-18.70
-3.10
252.60
167.25
67.86
203.60
115.32
40.56
66.07
81.50
116.20
66.40
117.28
250.20
91.46
83.01
83.09
69.91
149.62
106.02
-17.91
80.42
92.72
-112.60
-104.90
-32.80
38.30
105.98
171.75
-93.50
-82.50
-61.20
-82.76
-88.80
-77.20
97.74
69.85
69.00
102.07
72.80
96.15
44.60
74.57
71.38
-22.85
21.92
61.21
-4.00
24.00
-48.00
-99.00
-89.00
-76.55
-81.00
-91.50
-90.30
-11.65
-30.95
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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822
E. S. DOMALSKI AND E. D. HEARING
TABLE 2. Listing of groups and group values -
Group
Il(H o
(gas)
Cop
(gas)
So
(gas)
llfH o
(liq)
Continued
(liq)
So
(liq)
llrH o
(solid)
96.40
127.50
-124.00
C;
So
C;
(solid) (solid)
CHN and CHNO Groups
Q-(C)(NO)
o-(C)(N02)
-24.23
-79.71
37.49
51.46
166.11
191.92
-46.50
-108.96
-16.50
N-(H)(C)(N02)
N-(H)(CB)~N02)
-14.00
N-(H)(CO) (N02)
N-(C)(N02)2
N-(C)(CB)(N02)
N-(C)2(NO)
N-(C)2(N0 2)
100.30
183.00
90.00
88.00
C-(H)2 (C) (N3)
C-(H)(C)2(N3)
C-(H)2(CB)(N3)
C-(CB)3(N3)
Ca-{N3) (CO)2
274.00
347.00
328.60
320.00
53.50
167.00
59.00
50.00
346.50
303.50
35.42
38.46
-95.00
25.70
28.23
18.87
20.05
Azetidine rsc
Pyrrole rsc
Cyclotetramethylenediazene rsc
Cyclotrimethylenediazene rsc
116.00
-30.48
12.86
-10.47
102.00
-20.03
-4.34
Cyclopropanenitrile rsc
Cyclobutanenitrile rsc
Cyclopentanenitrile rsc
Cyclohexanenitrile rsc
110.56
91.39
10.82
-5.55
110.76
98.69
22.12
-0.05
N-Nitrosopiperidine rsc
N-Nitropiperidine rsc
R-salt rsc
RDXrsc
HMX rsc
DINO-PMTA rsc
45.20
-13.91
48.70
-4.11
Azidocyclopentane rsc
Azidocyclohexane rsc
NOrN0 2 (ortho corr)
NOr N02 (meta corr)
NOrCH3 (ortho corr)
NOrCH3 (meta corr)
NOraH (ortho corr)
NOrOH (meta corr)
NOr N02 (aliphatic-adjacent corr)
NOrCOOH (ortho corr)
NOr-COOH (meta corr)
0.00
0.00
0.00
115.53
26.71
3.14
0.00
0.00
0.00
-5.13
-22.29
0.00
0.00
0.00
137.90
118.45
0.00
0.00
0.00
101.98
20.36
-1.09
0.00
0.00
0.00
0.00
0.00
0.00
-24.48
-29.79
-36.86
-42.31
42.40
15.98
-55.10
-32.00
-11.00
- 44.50 -13.40
- 20.50 -13.00
5.00 -9.00
-120.40
16.70
17.57
-17.84
-23.97
32.00
17.00
48.40
-28.53
-28.35
-37.27
-57.29
8.48
195.30
30.00
32.00
46.70
49.10
29.42
-16.45
27.02
-17.95
44.00
11.00
2.00
45.25
13.50
2.00
-4.00
16.00
10.00
6.00
20.00
25.00
14.00
150.50
55.00
40.00
321.70
255.00
327.40
Zwitterion energy, aliphatic
Zwitterion energy, aromatic I
Zwitterion energy, aromatic II
Ethyleneimine rsc
Pyrrolidine rsc
Piperidine rsc
Hexamethyleneimine rsc
Octahydroazocine rsc
Pyrrolizidine rsc
3,5-Dimethylpyrrolizidine rsc
Trimethyl cyan urate rsc
Succinimide rsc
Glutarimide rsc
cis -Azobenzene corr
65.73
-47.53
20.00
30.00
16.00
40.60
13.50
4.00
13.00
0.00
20.00
25.00
14.00
3.76
5.84
0.00
0.00
J. PhYI. Chem. Ref. Data, Vol. 22. No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Group
2. Listing of groups and group values -
41r
c;
(gas)
(gas)
SO
(gas)
823
Continued
4 fH o
c;
(liq)
(liq)
So
(liq)
4fHo
(solid)
c;
So
(solid) (solid)
CHN and CHNO Groups
NOrOH(ortho corr)
NOrOH(meta corr)
NHrN02 (orthO Corr)
NHrN02 (meta corr)
(ON02)-(ON02)(aliphatic-adjacent corr)
N.-(CH3) (ortho corr)
NrNJ (ortho corr)
CH3-cN (cis, unsat corr)
10.00
6.00
-4.00
-10.00
16.00
0.00
-4.00
-10.00
13.00
0.00
-4.00
-10.00
15.10
15.90
16.00
-6.30
85.06
-6.00
-4.00
83.16
-6.00
NHrNH2 (ortho corr)
NHrNH2 (meta corr)
NHrCOOH (onho corr)
NHrCOOH (meta corr)
12.00
2.00
0.00
-3.00
-10.00
14.00
4.00
-4.71
-7.22
CHS and CHSO Groups
-42.26
-23.17
-5.88
-2.26
13.52
-4.56
-1.80
-0.64
-18.53
-25.93
-25.10
25.73
20.90
20.29
0.00
17.02
0.00
0.00
0.00
127.32
41.87
-47.36
0.00
-145.38
0.00
0.00
0.00
-47.61
-26.77
-6.07
-2.18
16.69
-4.39
-1.77
-0.64
-23.82
-32.44
36.48
24.18
17.78
0.00
8.88
0.00
0.00
0.00
83.30
41.09
-16.61
0.00
-86.86
0.00
0.00
0.00
-46.74
67.45
56.69
-2.34
0.00
0.00
-4.35
-2.70
-2.24
0.00
0.00
0.00
0.00
0.00
0.00
Cs-{S)(CO)2
Co(H)(S)
Cr(C)(S)
-4.75
36.32
45.73
15.86
18.74
14.64
43.72
33.05
-5.61
31.05
39.71
24.60
-10.59
28.58
1.00
25.48
-0.29
1.59
-51.92
S-(C)(H)
S-(CB)(H)
s-(C)2
S-(H)(Ct)
S-(C)(Cl)
S-(Ct)2
S-(CO) (C)
S-(C)(S)
18.64
48.10
46.99
25.52
54.39
102.60
76.21
27.62
25.76
20.98
22.64
137.67
57.34
55.19
0.06
28.51
29.~2
51.34
20.11
45.15
85.95
89.04
29.80
20.04
68.59
23.25
50.50
58.20
14.36
16.43
40.71
35.44
30.84
S-(CB)(S)
5-(S)2
S-(CB)2
S-(H)(S)
S-(H) (CO)
57.45
12.59
102.60
7.95
-5.90
19.66
20.04
56.07
68.59
31.92
130.54
CO-(C)(S)
-132.67
23.43
C-(H)3(S)
C-(Hh(C)(S)
C-(H)(C)2(S)
-CH3 corr (tertiary)
C-(C)3(S)
-CH3 corr (quaternary)
-CH3 corr (tert/quat)
-aI3 corr (quat/quat)
C-(H)2(CB)(S)
C-(H)2(Cd)(S)
C-(H)2(Sh
42.00
40.60
93.02
-35.10
64.31
-152.76
52.97
33.81
33.89
C-(H)3(SO)
C-(Hh(C)(SO)
C-(H)(C)2(SO)
-CH) rorr (tertiary)
C-(C)3(SO)
-CH3 corr (quaternary)
C-(H)2(Cd)(SO)
cis correction
CB-(SO)(CB)2
-42.26
-29.16
25.73
127.32
-47.61
-36.88
36.48
83.30
-46.74
67.45
56.69
-2.26
4.56
-4.56
-27.56
4.11
15.48
0.00
0.00
0.00
0.00
-2.34
0.00
0.00
0.00
0.00
0.00
0.00
-4.35
0.00
0.00
-8.03
5.06
-2.18
0.97
-4.39
-32.63
5.27
25.44
0.00
4.39
0.00
5.73
7.55
0.00
-42.89
0.00
0.08
0-(50)(H)
O-(C)(SO)
158.60
-92.60
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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824
E. S. DOMALSKI AND E. D. HEARING
TABLE
Group
2. Listing of groups and group values - Continued
AfHo
(gas)
C;
(gas)
SO
(gas)
AfHo
(liq)
C;
(liq)
SO
(liq)
AfHo
(solid)
Cop
So
(solid) (solid)
CHS and CHSO Groups
S0-(C)2
S0-(CB)2
So-(O)2
S0-(C) (CB)
C-(H)3(S02)
C-(H)2(C)(S02)
C-(H) (Ch(S02)
-eH3 corr (tertiary)
C-(C)3(S02)
-eH3 corr (quaternary)
-cH3 corr (quat/quat)
C-(H)2(Cd)(S02)
C-(H)(C)(~)(S02)
C-(H)2(CB)(S02)
C-(H)2(C)(S02)
Cu-(S02)(CS)2
Co(H)(S02)
Co(C)(S02)
Cc-(S02)
-66.78
-62.26
-213.00
-72.00
-42.26
-27.03
-14.00
-2.26
1.52
-4.56
-0.64
SOrlCl)(CS)
0-(S02)(H)
Q-(C)(SU2)
-158.60
-91.40
SOrl~)2
SOrlC)2
SOrlC)(CB)
S02-(CB)2
S02-(S02)( Cs)
SOrlOh
S02-(C)(~)
Thiacyclopropane rsc
Thiacyclobutane rsc
'rhiacyclopentane rsc
Thiacyclohexane rsc
Thiacycloheptane rsc
2,5-Dihydrothiophene rsc
Thiophene rsc
2,3-Dihydrothiophene rsc
75.73
-108.98
80.22
22.18
25.73
127.32
-47.61
-33.76
36.48
83.30
-46.74
-35.96
67.45
56.69
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-2.34
3.78
-4.35
-2.24
0.00
0.00
-2.18
2.00
-4.39
-0.64
0.00
0.00
7.55
-42.89
0.08
-356.62
-9.55
32.10
-29.49
-71.99
-29.80
16.36
15.48
51.58
64.01
177.10
-291.55
-306.70
-288.58
-289.10
-287.76
-325.18
-417.30
-316.80
-296.30
S0rlCd) (Cs )
37.15
81.57
80.98
6.41
-2.02
20.53
19.13
-43.54
7.72
-49.05
25.44
48.54
87.37
4.39
-341.14
-305.40
-361.75
-10.76
-18.00
-19.34
-24.91
-31.40
122.10
112.89
97.87
66.85
66.35
-1.59
.22.79
75.32
74.55
2.08
-5.09
13.84
19.96
-10.54
-14.19
-21.47
40.57
31.08
9.12
CHX and CHXO Groups
C-(H)3(F). Methyl fluoride
C-(H)3(Cl), Methyl chloride
C-(H)3(Br), Methyl bromide
C-(H)3(I), Methyl iodide
-247.00
-81.90
-37.66
14.30
37.49
40.75
42.43
44.14
231.93
243.60
254.94
263.14
-61.10
-11.70
82.76
C-(C) (F)3
-673.81
52.99
178.22
-709.07
73.18
C-(H)2(C) (F)
C-(H)(C)2(F)
C-(C)3(F)
C-(H)(C)(F)2
C-(C)2(F)2
C-(C)(CI)(F)2
C-(H)(C)(Cl)(F)
C-(C)(CI)3
C-(H) (C) (Cl)2
-221.12
-204.46
-202.92
-454.74
-411.39
-462.70
-271.14
-81.98
-79.10
33.66
30.55
146.80
55.76
42.22
41.42
57.32
164.32
74.48
169.45
-487.23
-400.37
-466.00
68.04
83.64
138.31
68.18
50.69
202.14
183.28
-112.93
-102.60
102.20
85.02
145.91
128.45
135.56
-428.77
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Group
825
2. Listing of groups and group values - Continued
AfHo
c;
(gas)
(gas)
SO
(gas)
AfH o
c;
(liq)
(liq)
AfHo
SO
(liq)
(solid)
63.76
74.24
66.02
104.27
-85.65
113.00
So
c;
(solid) (solid)
CHX and CHXO Groups
C-(Hh(C)(CI)
C-(C)2(CI)2
C-(H)(C)2(CI)
C-(C)3(Cl)
C-(C)(Br)3
C-(H)(C)(Brh
C-(Hh(C) (Br)
C-(C)2(Br)2
C-(H)(C)2(Br)
-69.45
-79.56
-55.61
159.24
95.41
71.34
-86.90
-101.80
-71.17
-56.78
29.63
-24.26
69.87
233.05
-21.78
37.82
173.31
-42.65
66.00
-10.75
36.77
84.69
-27.31
59.24
7.26
39.33
-13.46
-7.40
108.78
33.54
51.04
40.94
228.45
177.78
4.14
48.74
68.46
38.62
41.09
88.10
-3.21
24.78
48.60
.C-(H)(C)(Br)(CI)
N-(C)(F)2
C-(H)(C)(CI)(O)
C-(Hh(I)(O)
C-(C)(Cl)2(F)
-18.45
-32.64
-90.37
15.90
-322.54
51.88
191.21
37.66
66.53
170.29
C-(C)(Br)(F)2
C-(C)(Br)2(F)
C-(Br)(CI)(F)
-394.55
Ca(H)(I')
-165.12
28045
137.24
Cr-(H)(CI)
Ca(H)(Br)
Cr-(H)(I)
Cr-(C)(CI)
Ca(Fh
Cr-(CI)2
Ca(Br)2
Ca(I)2
Cs-(CI) (F)
4.37
50.94
102.36
-5.06
-329.90
-11.51
32.75
34.10
36.82
39.43
46.86
51.46
147.85
159.91
169.45
62.76
155.63
175.41
199.16
-235.10
44.50
175.61
45.19
50.63
177.82
188.70
33.01
34.69
158.41
26.10
29.33
29.65
140.00
151.30
C-(C)3(Br)
C-(C)(1)3
C-(H)(C)(I)2
C-(H)2(C)(I)
C-(C)2(I)2
C-(H)(Ch(l)
C-(C)3(I)
Ct-(Br)(F)
Ca(CI) (Br)
C-(F)
C-(CI)
C-(Br)
C-(I)
Cs-{F)(Coh
Cs-{CI)(Co)2
Co-(Br)(CO)2
-43.7U
37.53
54.40
35.00
35.53
-181.26
-17.03
36.35
Co-(I) (Coh
cis corr-(I)(I)
C-(H)2(CO)(CI)
C-(H)(CO)( CI)2
CO-(C) (F)
C-(Co) (F)3
C-(H)2(CO)(Br)
C-(H)2(CB )(I)
C-(H)2(CO)(CI)
CO-(C) (CI)
CO-(Co)(CI)
94.50
3.00
-44.26
-40.40
-379.84
-691.79
- 29.49
7.31
-73.79
-200.54
CQ-(C)(Br)
CO-(C)(I)
-148.54
-83.94
-343.87
-12.67
65.36
3.65
89.29
141.71
85.40
149.70
56.62
79.13
-2.23
-32.08
76.47
115.35
67.52
77.08
88.60
-191.20
-32.20
19.90
37.09
35.27
40.91
54.19
55.47
74.85
-194.00
32.05
-32.00
33.55
32.70
0.00
98.26
0.00
45.17
0.00
61.08
0.00
70.40
0.00
-74.75
52.30
179.08
42.09
176.66
73.70
0.00
-58.41
-55.11
-419.59
-696.66
-44.06
-7.24
-92.56
-225.29
-216.67
80.67
69.21
13.50
40.08
0.00
39.79
43.37
54.45
0.00
-212.99
-175.49
-117.09
J. PhvR. Cham. Raf. Data. Vol. 22. No.4. 199:1
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826
E. S. DOMALSKI AND E. D. HEARING
TABLE
2. Listing of groups and group values - Continued
4 fHo
Group
(gas)
Co
p
(gas)
SO
(gas)
4clfO
(liq)
C;
(liq)
SO
4 fHo
(liq)
(solid)
Cop
So
(solid) (solid)
CHX and CHXO Groups
C-(H)(C)(CO)(CI)
C-(C)(CO)(CI)2
-39.88
-35.46
49.45
74.22
ortho corr-(I)(I)
ortho corr-(F)(F)
ortho corr-(Cl)(Cl)
ortho corr-(alkyl)(X)
cis corr-(CI)(CI)
cis corr-(CH3)(Br)
ortho corr-(F)(CI)
ortho corr-(F)(Br)
ortho corr-(F)(I)
meta corr-(I)(I)
meta corr-(COCI)(COCI)
ortho corr-(COCI)(COCI)
7.56
20.90
9.50
2.51
-4.00
-4.00
13.50
37.25
85.40
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
6.96
25.00
14.00
6.30
0.00
0.00
18.50
40.60
83.55
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
10.58
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
5.50
25.50
8.50
0.00
0.00
0.00
19.50
42.50
85.20
20.08
16.06
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
ortho corr-(F)(CF3)
meta corr-(F)(CF3)
ortho corr-(F)(CH3)
ortho corr-(F)(F')
ortho corr-(CI)(CI')
meta corr-(F)(F)
meta corr-«::I)(CI)
ortho corr-(CI)(CHO)
ortho corr-(F)(COOH)
ortho corr-(CI)(COCl)
ortho corr-(F)(OH)
111.00
2.00
-3.30
8.00
8.00
0.00
-5.00
-6.75
20.00
0.00
25.50
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
112.00
6.00
-6.00
8.00
8.00
6.00
10.00
8.50
0.00
34.43
23.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00'
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
8.00
8.00
8.50
4.00
0.00
20.00
0.00
20.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
ortho corr-(Cl)(COOH)
onho corr-(Br)(COOH)
onho corr-(I)(COOH)
onho corr-(NH2)(NH2)
meta corr-(NH2)(NHz)
onho corr-(OH)(CI)
cis corr-(CH3)(I)
0.00
0.00
0.00
-10.00
0.00
7.50
-4.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
20.00
20.00
20.00
0.00
14.00
11.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Group identities
C-(H)3(C)
C-(H)3(Cd) = C-(H)3(C) = C-(H)3CB)
C-(H)3(CO) = C-(H)J(N) = C-(H)3(NA)
C-(H)3(S) = C-(H)3(S) = C-(H)3(S02)
C-(H)(C3)
Cr-{H)
Cr-{H)(Ci)
C-(H)(C)(Cih
Cr(H) (0) = Cc:r(H)(S)
Cc:r(H)(Ct) = Cc:r(H) (Co)
Cs-{H)(CB)2
CB-(H)(O)(CB )
CB-(H)(S)(CB)
CB-(C)(S)(CB)
CB-(Ci)(CO)2
CB-(SO)(Ca)2
S-(CJ)2
CB-(C,)(CBh
CB-(S02)(CBh
S-(CB)2
=
=
-=
C-(H)3(O)
C-(Hh(NJ)
Cc:r(O) (Cd)
Cs-(H)(N)(CB)
CB-(C)(O)(CB)
CB-(H)(NI)(CB )
Cs-(C)(N)(Cs )
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
827
3. General definitions and examples of notations for organic groups
A carbon atom with three bonds to hydrogen atoms and the fourth bond to a carbon atom.
Example: Ethane.
A carbon atom with two bonds to hydrogen atoms and two bonds to carbon atoms.
Example: n- Hexane.
C-(H)(C)3
A carbon atom with one bond to a hydrogen atom and three bonds to carbon atoms.
Example: 2-Methylpropane.
A· carbon atom with four bonds to carbon atoms.
Example: 2,2-Dimethylpropane.
A doubly-bonded carbon atom attached to two hydrogen atoms.
Example: Ethylene.
A doubly-bonded carbon atom attached to two carbon atoms.
Example: Propene.
C-(H)
A triply-bonded carbon atom attached to a hydrogen atom.
Example: Ethyne.
C-(C)
A triply-bonded carbon atom attached to a carbon atom.
Example: Propyne.
aromatic ring (benzene) carbon atom bonded to a hydrogen atom and two other aromatic ring carbon atoms.
Example: Benzene.
An
An aromatic ring (benzene) carbon atom bonded to three aromatic ring carbon atoms.
Example: Biphenyl.
A fused aromatic ring carbon atom (such as the two fused ring carbon atoms jn naphthalene) bonded to one other
fused aromatic ring carbon atom and aromatic ring carbon atoms.
Example: Naphthalene.
A fused aromatic ring carbon atom bonded to three other fused aromatic ring carbon atoms.
Example: Pyrene.
An allenic carbon atom. When allene is unsubstituted, the group values are equal to allene itself.
Example: Allene.
-:-CH3 corr (tertiary)
A correction for the attachment of each methyl group to a tertiary carbon atom.
Example: 2-Methylpropane.
-eH) corr (quaternary)
A correction for the attachment of each methyl group to a quaternary carbon atom.
Example: 2,2-Dimethylpropane.
-CH3 corr (teTt/quat)
A correction for the attachment of each methyl group when there is both a tertiary and a quaternary carbon atom
present in the longest chain of a hydrocarbon.
Example: 2,2,3-Trimethylpentane.
-CH3 corr (quat/quat)
A correction for the attachment of each methyl group when there are two quaternary carbon atoms present in the
longest chain of a hydrocarbon.
,Example: Z,Z,4,4-Tetramethylpentane.
ortho corr, hydrocarbons
An aromatic ring correction for ortho substitution in hydrocarbon compounds.
Example: o-Xylene.
meta corr, hydrocarbons
An aromatic ring correction for meta substitution in hydrocarbon compounds.
Example: m-Xylene.
rsc
Ring strain correction, rsc, for a cyclic non-aromatic compound.
Example: Cyclopropane.
rsc (unsub)
Ring strain correction, rsc, for a cyclic non-aromatic unsubstituted compound.
Example: Cyclopentane.
rsc (sub)
Ring strain correction, rsc, for a cyclic non-aromatic substituted compound.
Example: Methylcyclopentane.
J. Phvs. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
828
TABLE 3. General definitions and examples of notations for organic groups -
Continued
A carbon atom bonded to two hydrogen atoms, a carbon atom, and an oxygen atom.
Example: Methanol.
An oxygen atom bonded to two carbon atoms.
Example: Dimethyl ether.
C-(H)(O)(C)z
(alcohols, peroxides)
Tertiary carbon atom group in alcohols and peroxides.
Example: 2-Propanol, n· Heptyl·2-hydroperoxide.
C-(H)(O)(C)2
(ethers, esters)
Tertiary carbon atom group in ethers and esters.
Example: Methylisopropyl ether, Isopropyl acetate.
C-(O) (C)3
(alcohols, peroxides)
Quaternary carbon atom group in alcohols and
peroxides.
Example: tert-Butyl alcohol, Di-tert-butyl peroxide.
C-(O) (C)3
Quaternary carbon atom group in ethers and esters.
(cthcr~,
e:Shms)
C-(H)z(C)(CN)
EAample; Di-tert-lJulyl elhel, ten-Butyl acetate.
A carbon atom bonded to two hydrogen atoms, a carbon atom, and a nitrile (cyano) group.
Example: Propanenitrile.
An aromatic ring carbon atom bonded to a nitro group and two other aromatic ring carbon atoms.
Example: Nitrobenzene.
NOr N02 (ortho corr)
A correction for adjacent (ortho) substitution of N0 2 groups on an aromatic ring.
Example: o-Dintrobenzene.
NO:rCOOH (ortho corr)
A correction for substitution of an N02 group adjacent to a COOH group on an aromatic ring.
Example: o-Nitrobenzoic acid.
N-(H)2(C)
(first, amino acids)
The first (and only) NH2 group bonded to a carbon
atom in an amino acid .
.bXample: Glycine
N-(H)z(C)
(second, amino acids)
The second NH2 group bonded to a carbon atom in an
amino acid.
Example: Lysine
N-(H)z(CO)
(amides, ureas)
A NH2 group bonded to a carbonyl group, CO, in amides
and ureas.
Example: Acetamide, Urea.
N-(H)2(CO)
(amino acids)
A NH2 group bonded to a carbonyl group, CO, in amino acids.
Example: Asparagine
N-(H)(C)(CO)
(amides, ureas)
A NH group bonded to a hydrogen atom, carbon atom,
and a carbonyl group in ami des and ureas.
Example: N -Methylformamide, Methylurea.
N-(H)(C)(CO)
(amino acids)
A NH group bonded to a hydrogen atom, carbon atom,
and a carbonyl group in amino acids.
Example: Glycylglycine.
Zwitterion energy,
aliphatic
A correction for the conversion of an amino acid or
to a zwitterion in amino acids and peptides with aliphatic moieties.
Example: Glycine. Glycylalanine.
Zwitterion energy,
aromatic I
A correction for the conversion of an aromatic amino
acid or peptide to a zwitterion containing an aromatic ring attached directly to a conjugation detering group (such
as a -cH2- group).
Example: Phenylalanine, Glycylphenylalanine.
Zwitterion energy,
aromatic II
A correction for the conversion of an aromatic amino
acid or peptide to a zwitterion containing an aromatic ring attached directly to a conjugation enhancing group (such
as a >C=O group).
Example: Hippuric acid, Hippurylglycine.
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
3. General definitions and examples of notations for organic groups -
829
Continued
A doubly-bonded (azo) nitrogen atom bonded to a carbon atom.
Example: Azomethane.
A doubly-bonded (azo) nitrogen atom bonded to an aromatic ring carbon atom.
Example: trans -Azobenzene.
A doubly-bonded (azoxy) nitrogen atom bonded to a carbon atom.
Example: Di-tel1-butyldiazene N -oxide
Nr(C)
A doubly-bonded (imino) nitrogen atom bonded to a carbon atom.
Example: N -Butylisobutyleneimine.
A doubly-bonded (pyridine-type) nitrogen atom bonded to an aromatic ring carbon atom.
Example: Pyridine.
Nr-(CH3) (ortho corr)
A doubly-bonded (pyridine-type) nitrogen atom in an aromatic ring adjacent to a substituted methyl group.
EAamplc; 2-Piooline
N,N 1 (ol1ho corr)
A doubly-bonded (pyridine-type) nitrogen atom adjacent to an identical (pyridine-type) nitrogen atom in an aromatic
ring.
Example:;; Pylida:.t:.inc
A carbon atom bonded to two hydrogen atoms, a carbon atom, and a sulfur atom.
Example: Methanethiol.
s-(C)(S)
A sulfur atom bonded to a carbon atom and another sulfur atom.
Example: Dimethyl disulfide.
C-(H)z(C)(F)
A \,;adJuJI atolU bonded to two hydrogen atoms, a carbon atom, and a fluorine atom.
Example: Fluoroethane.
ol1ho corr, (F)(F)
A correction for the adjacent (ortho) substitution of two fluorine atoms on an aromatic ring.
Examph;; u-Difluorobcllzenc.
ortho corr, (I)(COOH)
A correction for the substitution of a iodine atom adjacent (ortho) to a COOH group on an aromatic ring.
Example: 2-iodobenzoic acid.
ortho eorr (CI)(CI')
A correction for the substitution of a chlorine atom in an aromatic ring in the near proximity of another chlorine atom
in a different aromatic ring which is bonded to the first ring.
Example: 2,2' -Dichlorobiphenyl
J. PhV8. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
830
TABLE 4. n-Alkanes (25) -
TABLE 4. n-Alkanes (25)
Methane
(1 x C--(H)4),
ell.
(1
= 12
Literature - Calculated = Residual
(1
= 18
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
I1rHo =
c; =
So =
I1tS° =
11,0°=
InKr =
Pentane
(2xC--(Hh(C»+(3 x C--(H)2(Ch),
Continued
-74.48
35.71
186.27
-74.48
35.73
186.26
-80.62
-50.44
20.35
0.00
-0.02
0.01
72PIT/PIL
89FRI/ELY
89FRI/ELY
(1
=
c; =
So =
I1tS° =
11,0° =
InKr =
-146.82
120.21
348.95
Liquid phase
tJ.rHo....
-173.51
C; =
167.19
Ethane
(1 x 2 X C-(H)3(C»,
I1 fHo
= 18
Literature - Calculated = Residual
Reference
So
AtS°
263.47
=
-146.41
120.13
348.09
-464.04
-8.06
3.25
-0.41
0.08
0.86
70000
69STU/WES
69STU/WES
-172.41
-1.10
164.22
263.74
-548.39
2.97
-0.27
70000
67MES/GUT
67MES/GUT
-8.91
/ltG" =
InKe =
3.59
Gas phase
I1tH°=
c; =
So =
I1fSo =
I1rG°=
loKe =
-83.85
52.47
229.12
-83.85
52.63
229.49
-173.71
-32.06
12.93
0.00
-0.16
-0.37
72PIT/PIL
73CHA/WIL
73CHA/WIL
Hexane
(2 x C--(H)3( C» + (4 X C-(H)2(Ch),
(1
= 18
Literature - Calculated = Residual
Reference
Gas phase
Propane
(2 x C--(H)3(C» + (1 x C--(Hh(C)2). a = 18
Literature - Calculated =Residual
ArH"
=
C; =
So =
Reference
-167.28
-167.04
-U.24
143.09
388.40
143.02
387.25
-561.19
0.28
0.07
1.15
I1rSo =
ArGo =
InK! =
47USlJ/UIN
69STU/WES
69STU/WES
-0.11
Gas phase
I1rHo
=
C; ;;:
So =
I1tS° ;;:
flrG° =
InKr =
-104.68
73.60
270.20
Butane
(2 x C-(H)3(C»
-105.15
74.35
269.77
-269.74
-24.73
9.98
+ (2 x C--(H)2(C)2), a
0.47
-0.75
0.43
72PIT/PIL
73CHNWIL
73CHA/WIL
liqUid phase
ArHo
-198.66
C; = 194.97
So =
296.06
AeSo =
ArGo =
InKr =
-198.14
194.64
296.12
-652.32
-3.65
1.47
-0.52
0.33
-0.06
69GOOISMI
46DOU/HUF
46DOU/HUF
= 18
Literature - Calculated = Residual
Reference
Heptane
(2 XC--(H)3(C»+ (5 X C-(H)z(C)2),
(1
= 18
Literature - Calculated = Residual
Reference
Gas phase
AtH°=
C; =
So =
ArSo =
ArGO =
InKr =
-125.65
98.49
309.91
-125.78
97.24
308.93
-366.89
-16.39
6.61
0.13
1.25
0.98
72PIT/PIL
75CHE/WIL
75CHE/WIL
Gas phase
ArHo =
C;
So =
AtS° =
AIGo =
InK! =
-187.48
165.98
427.90
-187.67
165.91
426.41
-658.34
8.61
-3.47
0.19
0.07
1.49
470SB/GIN
69STU/wES
69STUlWES
J. Phya. Chern. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
4. n -Alkanes (25) -
Heptane (Continued)
(2 x C-(H)3(C» + (5 x C-(H)z(C)2),
<T
Contiriued
TABLE
Decane
(2 x C-(H)3(C» + (8 x C-(H)2(C)2),
= 18
atS° =
a,(J°=
InKf =
Continued
C1eHll
<T
= 18
Literature - Calculated = Residual
Literature - Calculated = ResidualReference
Liquid phase
a,H°= -224.05
c; = 224.93
So =
328.57
4. n -Alkanes (25) -
831
Reference
Gas phase
-0.18
-0.13
0.07
-223.87
225.06
328.50
-756.25
1.61
-0.65
Odane
(2xC-(H)3(C»+(6xC-(H)z(Ch),
44PRO/ROS
61HUF/GRO
61HUF/GRO
CSH 18
<T
= 18
Literature - Calculated = Residual
Reference
afH o =
C;
So
atS°
a,(J°
InKf
=
=
=
-249.66
234.60
544.63
=
=
Liquid phase
ArHo = -300.62
314.47
C; =
SIJ =
425.89
AtS° =
AtG° =
InKf
=
-249.56
234.58
543.89
-949.79
33.62
-13.56
-0.10
0.02
0.74
470SB/GIN
69STU/WES
69STU/WES
-301.06
316.32
425.64
-1068.04
17.38
-7.01
0.44
-1.85
0.25
44PRO/ROS
54FIN/GR02
54FIN/GR02
Gas phase
6.,H0=
C; =
So =
!leSo
Af(JO
InKf
=
-208.27
188.87
466.73
=
=
Liquid phase
atH°= -249.78
C; =
254.14
So =
361.20
arS°
A,G° =
InKr =
-208.30
188.80
465.57
-755.49
16.95
-6.84
0.03
0.07
1.16
-249.60
255.48
360.88
-860.18
6.86
-2.77
-0.18
-1.34
0.32
470SB/GIN
69STU/WES
69STU/WES
Undecane
(2 x C-(H)3(C» + (9 x C-(H)2(C)2),
IT
=
C U Hlo4
18
Literature - Calculated = Residual
Reference
Gas phase
Nonane
(2 x C-(H)3(C» + (7 x C-(H)Z(C)2),
44PRO/ROS
54FIN/GR02
54FIN/GR02
C 9H;w
<T
= 18
Literature - Calculated = Residual
Reference
acHo =
C; =
So =
ArS° =
A.G°=
JnKf =
-270.91
257.44
583.58
Liquid phase
AfHo == -326.60
Cop
345.05
So =
458.15
arS° =
atG° =
InKe =
-270.19
257.47
583.05
1046.94
41.96
-16.92
-0.72
-0.03
0.53
45PROIROS2
69STIJlWES
69STIJ/WES
-326.79
346.74
458.02
-1171.97
22.63
-9.13
0.19
-1.69
0.13
45PRO/ROS2
54FIN/GR02
54FTN/GR02
Gas phase
ArHo =
c; =
So =
ArSo =
af(JO =
InKe =
-228.24
211.71
505.68
-228.93
211.69
504.73
-852.64
25.29
-10.20
0.69
0.02
0.95
470SB/GIN
69STU/WES
69STU/WES
Dodecane
(2 x C-(H):.(C)) + (lOx C-(Hh(Ch) ,
CT
= tR
Literature - Calculated =Residual
C12Hu
Reference
GlI~ phll~f\
Liquid phase
a,H°
-274.68
284.39
C; =
SO =
393.67
atS° =
0
!l.G
InKr
=
=
-275.33
285.90
393.26
-964.11
12.12
-4.89
0.65
-1.51
0.41
69000
54FIN/GR02
54FIN/GR02
acHo =
Cop
So =
l1cSo =
1l.G0 =
InKc =
-290.87
280.33
622.50
-290.82
280.36
622.21
-1144.10
50.29
-20.29
-0.05
-0.03
0.29
45PRO/ROS2
69STUlWES
69STUlWES
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
832
TABLE
4. n-Alkanes (25) -
Dodecane (Continued)
(2X C-(Hh(C»+ (10 x C-(H)z(C)2),
(J
Continued
dfS"
=
A,G"=
InKr =
-352.52
377.16
490.40
-1275.90
27.89
-11.25
Tridecane
(2 x C-(H)J(C» + (11 x C-(H)2(C)2).
0.39
-1.19
0.26
45PRO/ROS2
54FIN/GR02
54FIN/GR02
Gas phase
AfHo = -352.75
348.95
C; =
So =
739.35
dfSo =
InKf
CU H28
=
18
Literature - Calculated = Residual
Reference
(J
= 18
Literature - Calculated = Residual
Reference
!l,G0=
(J
4. n -Alkanes (25) - Continued
Pentadecane
(2 x C-(Hh(C» + (13 x C-(H)2(C)z),
= 18
Literature - Calculated = Residual
Liquid phase
AIr = -352.13
c; = 375.97
490.66
S" =
TABLE
=
Liquid phase
!lrHo =
-428.82
469.95
C; =
So =
587.52
!lrS° =
!le(r
=
InKf =
Reference
-352.71
349.03
739.69
-1435.55
75.30
-30.37
-0.04
-0.08
-0.34
45PRO/ROS2
69STU/WES
69STU/WES
-429.71
468.42
587.54
-1587.70
43.66
-17.61
0.89
1.53
-0.02
45PRO/ROS2
54FIN/GR02
54FIN/GR02
Gas phase
dJr
=
C;
So
AfSo
A,G°
InKf
=
=
-311.50
303.21
661.45
=
=
=
Liquid phase
AfRO = -377.69
c; =
406.89
So =
522.87
ArS° =
A,G°=
InK, =
-311.45
303.25
661.37
-1241.25
58.63
-23.65
-0.05
-0.04
0.08
0.56
-0.69
0.09
11t5° =
A,G° =
InKf =
Liquid phase
6.1[0 =
-403.25
c; = 438.44
So =
555.43
A,So =
d,G° =
InKf =
-332.08
326.14
700.53
-1338.40
45PRO/ROS2
54FIN/GR02
54FIN/GR02
InKf =
C14H30
(J'
=
18
-0.05
-0.08
-0.13
11,,0°=
InK, =
45PRO/ROS2
69STU/WES
69STU/WES
Solid phase
6.fHo = -507.50
441.79
C; =
So
434.84
6.rS° =
66.96
0.73
0.44
0.27
Liquid phase
!leH o = -456.14
501.45
C; =
So =
619.65
!lrS° =
Reference
-27.01
-403.98
438.00
555.16
-1483.76
38.40
15.49
Gas phase
!lfHo = -374.76
c; = 371.79
So =
778.31
!lrS° =
!l,G0 =
Literature - Calculated::: Residual
Gas phase
6. rHo = -332.13
Cop -326.06
So =
700.40
Hexadecane
(2 x C-(H)3(C» + (14 x C-(H)z(C)2),
Cl~34
(J
= 18
Literature - Calculated = Residual
-378.25
407.58
522.78
-1379.83
33.15
-13.37
Tetr8decane
(2x C-(H)3(C»+ (12 x C-(H)2(C)2),
45PRO/ROS2
69STU/WES
69STU/WES
~,G0
=
InKe
=
Reference
-373.34
371.92
778.85
-1532.70
,83.63
-33.74
-1.42
-0.13
-0.54
72MOR
69STUlWES
69STU/WES
-455.44
498.84
619.92
-1691.63
48.92
-19.73
-0.70
2.61
55FRAlPRO
54FIN/GR02
54FIN/GR02
-505.22
441.78
435.52
-1876.03
54.12
-21.83
-O.~7
-2.28
0.01
-0.68
69STUlWES
45PRO/ROS2
54 FIN/GR02
54FIN/GR02
J. PhYI. Chern. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
4. n -Alkanes (25) -
Continued
Heptadecane
(2xC-(H)3(C»+(15xC-(H)2(C)2),0' = 18
Literature - Calculated = Residual
Gas phase
AJ/o=
-393.92
394.68
c; =
So =
817.26
fltS° =
fl.o°=
InKf =
-393.97
394JH
818.01
-1629.85
91.97
-37.10
Liquid phase
flJ/o=
-479.86
534.34
c; =
So =
652.24
flrS° =
fltG° =
InK, =
-481.17
529.26
652.30
-1795.56
54.18
-21.85
1.31
5.08
-0.06
-534.63
463.70
458.53
-1989.33
58.49
-23.59
3.66
0.05
TABLE
C.,H3(i
45PRO/ROS2
-0.13
69STU[WES
-0.75
69STU/WES
67MES/GUT
67MES/GUT
c;
=
-530.97
=
So =
AtS° =
fl.o° =
InKc =
Literature - Calculated = Residual
Gas phase
flJ/o= ' -414.55
417.56
c; =
So =
856.21
fl,s° =
fl,(;o =
InKf =
Liquid phase
flJfO = -505.43
c; =
So =
/lfS o =
A.o°=
InKr =
-414.60
417.70
857.17
-1727.00
100.31
67MES/GUT
0.05
-0.14
-0.96
C18H38
c;
So
=
=
flcSo =
Allo =
InKr =
-435.23
0.09
440.41
440.59
-0.18
69STU/W.ES
895.17
896.33
-1824.15
108.64
-43.83
-1.16
69STUIWES
-532.63
590.10
717.06
-2003.42
64.69
-26.10
1.68
c.,p =
So =
fltS° =
A.o°=
=
Liquid phase
-53U.95
AfH =
c; =
So =
flrS° =
fl,o°=
InKf =
g
45PRO/ROS2
69STU/WES
69STU/WES
1.47
45PRO/ROS2
684.68
-564.04
485.62
481.54
-2102.63
62.86
-25.36
=
45PRO/ROS2
45PRO/ROS2
-593.45
507.54
504.55
-2215.93
67.23
-27.12
Eicosane
(2xC-(H)J(C»+(18xC-(H)2(C)2),0' = 18
Literature - Calculated:::: Residual
Gas phase
flfHo = -455.76
c; =
463.29
So =
934.12
67MES/GUT
67MES/GUT
67MES/GUT
Reference
0.10
-0.19
-1.37
45PRO/ROS2
69STUIWES
69STU/WES
1.85
45PRO/ROS2
Allo =
InKf =
-558.36
620.52
749.44
-2107.35
69.95
-28.22
Solid phase
AfRO =
479.90
c; =
So =
558.56
flrSo =
fltG° =
InKc =
-622.86
529.46
527.56
-2329.23
71.60
-28.88
=
Liquid phase
AeRO = -556.51
c; =
So =
fltS°
-3.10
0.02
-1.34
C~l
-455.86
463.48
935.49
-1921.30
116.98
-47.19
fltS°
-1899.49
59.43
-23.97
-567.14
485.64
480.20
c;
fl.o° =
InKc =
-40.46
-506.90
559.68
flfHo
Reference
Solid phase
=
Reference
Gas phase
AfHo = -435.14
=
So =
fltS° =
fl.o°=
JnK( =
Odadecane
(2 x C-(H)3(C» + (16 x C-(H)2(C)2), 0' = 18
flJfO
C.tR.o
Solid phase
Solid phase
flJfO
Literature - Calculated = Residual
InKe
45PRO/RO~2
4. n -Alkanes (25) - Continued
Nonadecane
(2xC-(H)J(C»+(17xC-(H)2(C)2),0' = 18
Reference
833
=
-49.56
31.00
30PAR/HUF
30PAR/HUF
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
834
TABLE
Tetracosane
(2 x C-(H)3(C»
4. n-Alkanes (25) -
Continued
TABLE
Hexacosane
(2 X C-(H)3(C»
+ (22 x C-(H)2(C)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
c; =
Liquid phase
6.f Ho =
Liquid phase
t1fH o ==
c; ==
So ==
t1tS° =
-661.28
742.20
878.96
-2523.07
At<J" --
90.97
InKr ::::
-36.70
-712.74
803.04
943.72
-2730.94
101.49
C; =
So =
6.tS° =
6.1.<r =
InKf
Reference
-579.64
600.82
c; =
-538.38
555.04
Continued
+ (24 x C-(Hh(Ch)
Gas phase
6.fH o ==
Gas phase
6.JfO =
4. n-Alkanes (25) -
~40.94
-
Solid phase
Solid phase
=
C; =
So =
t1J-fO
730.94
651.03
6.fso =
t1/Jo=
InKf
=
Pentacos8ne
(2 X C-(Hh(C»
-740.50
617.14
619.60
-2782.44
89.08
-35.94
-799.32
AfH" -=
So =
c;
113.80
31.43
49PARIMOO
49PARIMOO
661.20
667.01
t1tS° =
6./Jo =
InKr =
Dotriacontane
(2 X C-(H)3( C»
660.98
665.62
-3009.04
97.82
-39.46
0.22
1.39
76AND/MAR
76AND/MAR
+ (30 X C-(H)2(C)2)
+ (23 X C-(Hh(C)2)
Literature - Calculated =Residual
LiteratUre - Calculated = Residual
Reference
Reference
Gas phase
6.rH o =
Gas phase
6.,}fO =
c;
-559.01
577.93
Cop
-703.42
738.16
=
Liquid phase
6. rHo =
Liquid phase
6.JfO =
Cop
So =
-687.01
772.62
911.34
-2627.01
96.23
-38.82
Cop -So =
6.rS° =
6./J o
InKc =
ArS" =
6. tGo =
InKr ==
-867.12
985.56
1138.00
-3354.52
133.03
-53.66
Solid phase
t1rHo
Solid phase
AJ{°=
c; =
So =
6.rS° =
A/Jo=
InKr ...
769.02
671.11
-769.91
639.06
642.61
-2895.74
93.45
-37.70
c;
129.96
28.50
30PARIHUF
30PARIHUF
=
=
So ==
6.tS° =
6.po =
InKr =
-968.34
877.38
851.44
-975.78
792.50
803.68
-3688.84
124.05
-50.04
7.44
84.88
47.76
31BEC
49PAR/MOO
49PARIMOO
J. Phy•• Cham. Raf. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
4. n-Alkanes (25) -
Continued
TABLE
5. I ~A1kanes (35)
2-Methylpropane
(3 x C-(H)3(C» + (1 x C-(H)(C)3) +
(3x-CH3 corr (tertiary», (J' = 81
Tritriacontane
(2 x C-(H)3(C» + (31 x C-(H)2(C)2)
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Gas phase
ll,Ro =
Gas Phase
!lfRo :;:
-134.18
c; =
96.65
So :;:
295.39
-724.05
c; =
761.05
Liquid phase
A.rHo =
=
So =
!ltS° =
d~o=
InKf =
-134.73
97.27
291.82
!liS o :;:
-383.99
=
-20.24
8.17
A~o
-892.85
1015.98
1170.38
-3458.45
138.29
-55.78
c;
835
InKr :;:
0.55
-0.62
3.57
Reference
72PIT/PIL
75CHE/wIL
75CHE/wIL
2-Methylbutane
(3 x C-(Hh(C» + (1 x C-(H)2(Ch) + (1 x C-(H)(Ch) +
(2x-CH3 corr (tertiary», (J' = 27
Solid phase
A.rll°=
c;
=
so =
!lese =
!l~o =
JnKe =
900.82
877.80
Literature - Calculated =Residual
-1005.19
814.42
86.40
30PARIHUF
8']J\.tl(}
51.11
~OPARJHUF
-3802.14
128.42
-51.80
Reference
Gas Phase
c;
=
so :;:
-152.93
118.78
~4~59
AtS°:;:
A~o
InKc
-153.10
120.16
0.17
-1.38
70000
69SW/WES
340.12
3.47
69STU/WES
-1.22
3.61
2.02
43GUTIHUF
43GUTIHUF
:;:
-472.01
-12.37
=
4.99
Liquid Phase
=
- 178.91
C; =
164.85
260.41
dfHo
So
AtS°
=
Af(;o
InK£ =
-177.69
161.24
258.39
-553.74
12.59
70000
5.0R
2-Methylpentane
(3 x C-(Hh(C» + (2 x C-(H)2(C)2) + (1 X C-(H)(C)3) +
(2x-CH3 corr (tertiary», 0' = 27
Literature - Calculated = Residual
Gas Phase
AeHo =
-174.77
C; =
144.18
So =
AtS° =
380.53
=
InKf =
!l~0
AeS° :::;
AtGo =
InK! =
-1.04
1.13
1.25
Reference
49WAD/SMI
69STU/WES
69STU/WES
-4.03
1.63
Uquid Phase
AfRo:::;
- 204.64
C; =
So =
-173.73
143.05
379.28
-569.16
C6 H 1,.
193.72
290.58
-203.42
191.66
290.77
-1.22
2.06
-0.19
41PRO/ROS
46DOU/HUF
46DOU/HUF
-657.67
-7.34
2.96
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
836
TABLE
5. t -Alkanes (35) - Continued
TABLE
2-Metbyloctane (Continued)
(3 x C-(H)3(C» + (5 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(2 x -CH3 corr (tertiary», 0' = 27
l-Metbylbexane
(3 x C-(Hh(C» + (3 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(2 X -cH3 corr (tertiary», 0' = 27
Literature - Calculated = Residual
Gas phase" ,
1111 0 = -194.64
165.98
c; =
So =
419.99
I1tS° =
I1rG° =
InKr =
LiqUid phase
l1eHo = -229.49
222.92
c; =
So =
323.34
lleS" =
11,.0°=
InKc =
Literature - Calculated = Residual
Reference
-194.36
165.94
418.44
-666.31
4.30
-1.73
-0.28
0.04
1.55
86TRC
69STU/WES
69STU/WES
-229.15
222.08
323.15
-0.34
0.84
0.19
41PRO/PRS2
61HUF/GRO
61HUF/GRO
Liquid phase
I1,Ho =
c; =
So =
I1tS° =
11,0° =
InKr =
Z-Methylnonane
(3 x C-(H)3(C» + (6 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(2x-CH3 corr (tertiary», 0' = 27
Literature - Calculated = Residual
-761.60
=
So =
I1tS° =
2-Methylheptane
(3 x C-(Hh(C» + (4 x C-(H)2(C)2) + (1 x C-(H)(Ch) +
(2 x -CH3 corr (tertiary», 0' = 27
tJ.,G0 =
-214.99
188.83
457.60
-763.46
12.64
-5.10
-0.36
0.04
-2.34
470SB/GIN
69STU/WES
69STU/WES
Liquid phase
I1Jr =
-255.01
C; =
252.00
So =
356.39
I1f So =
I1rG° =
InKc =
-254.88
252.50
355.53
-865.53
3.18
-1.28
-0.13
-0.50
0.86
45PRO/ROS
71MES/FIN
71MES/FIN
Liquid phase
I1rHo =
C; =
313.30
So =
420.07
tJ.tS° =
tJ.,G0=
InKe =
69STU/WES
69STU/WES
-306.34
313.34
420.29
-1073.39
13.69
-5.52
-0.04
-0.22
41PAR/WES
41PAR/WES
Literature - Calculated = Residual
2-Methyloctane
(3 x C-(H)3(C» + (5 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(2 x -CH3 corr (tertiary», a = 27
Literature - Calculated = Residual
Reference
C9H20
Reference
Liquid phase
l1eHo =
C;
=
So =
I1tS° =
tJ.rG° =
InKr
5.35
-0.87
CllHl-t
-276.88
257.50
C;
I1tS° =
I1rG°=
InK, =
7.48
-1.46
2-Methyldecane
(3 x C-(H)3(C» + (7 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(2 x -CH3 oorr ( tertiary»
Gas phase
l1eHo =
-235.62
211.72
4%.76
-860.61
20.97
-8.46
234.61
535.92
-957.76
29.31
-11.82
Reference
Gas phase
I1Jr =
- 215.35
C; =
188.87
So =
455.26
I1tS° =
11,0°=
InK, =
217.07
495.89
Reference
-256.25
242.09
534.46
InKe =
Literature - Calculated = Residual
=
So =
C.eHn
-2.08
0.84
c;
C;
Reference
-280.61
282.92
387.91
-969.46
8.43
-3.40
Gas phase
lleHu =
Gas phase
I1Jr =
5. t-Alkanes (35) - Continued
=
341.21
453.80
-332.07
343.76
452.67
-1177.32
18.95
-7.64
-2.55
1.13
71MES/FIN
71MES/FIN
69STU/WES
69STU/WES
J. Phy•• Chem. R.f. Data, Vol. 22, No.4, 1993
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837
ESTIMATION OF THERMODYNAMIC PROPERT:IES OF ORGANIC COMPOUNDS
TABLE
5. t-Alkanes (35) -
Continued
3-Methylpeotane
(3 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(1 X-CH3 corr (tertiary», a = 54
Literature - Calculated = Residual
Gas phase
dr/fO =
-172.09
C; = 143.09
So =
379.78
drS o =
drG°=
InKr =
Liquid phase
tlrHo =
- 202.38
C; =
190.66
So =
292.55
ArSo =
tlrG° =
InKf =
-171.47
143.05
373.51
-574.92
-0.06
0.02
-0.62
0.04
6.27
-201.24
191.66
290.77
-657.67
-5.16
2.08
-1.14
-1.00
1.78
Liquid phase
ArHo = -226.44
c; = 218.00
So =
309.60
ArS° =
AtG° =
InKf =
5. t-Alkanes (35) -
Continued
3-Methylheptane (Continued)
(3 x C-(H)J(C» + (4 x C-(H)2(C)z) + (1 x C-(H)(Ch) +
(1 x -CH3 corr (tertiary», (J'
27,
2
= ,,=
Literature - Calculated = Residual
49WAD/SMI
69STU/WES
69STU/WES ,
Liquid phase
AfRo =
- 252.34
C; =
250.20
So ~
362.63
ArS° =
A,G°=
InKf =
41PRO/ROS
73MES/FIN
73MESIFIN
-252.70
252.50
355.53
-865.53
5.36
-2.16
0.36
-2.30
7.10
-192.10
165.94
424.20
-660.55
4.84
-1.95
0.77
0.04
-0.07
-226.97
222.08
323.15
-761.60
0.10
-0.04
0.53
-4.08
-13.55
C,H lti
Reference
86TRC
69STUlWES
69STU/WES
Gas phase
!lrH o =
C; =
So =
212.59
501.66
ArS° =
!ltG°=
InKr =
45PRO/ROS
73FIN/MES
73FIN/MES
-233.36
211.72
502.52
-854.85
21.51
-8.68
0.87
-0.86
C9 HlO
Reference
69STU/WES
69STU/WES
Liquid phase
ArHo ==
-278.43
282.92
387.91
-969.46
10.61
-4.28
c; =
SO
tlrS°
A,G°
1nKe
41PRO/ROS2
30HUF/PAR2
30HUF/PAR2
Reference
3-Methyloctane
(3 x C-(H)3(C» + (5 x C-(Hh(C)Z) + (1 x C-(H)(C)3) +
(1 x -CH3 corr (tertiary», (J" = 27,,, = 2
Literature - Calculated = Residual
Literature - Calculated = Residual
ArS°=
tltG° =
InKf
CJl14
Reference
3-Methylhexane
(3 x C-(H)3(C» + (3 x C-(H)z(C)z) + (1 x C-(H)(C)3) +
(1 X-CH3 corr (tertiary», a = 27,,, = 2
Gas phase
AJr = -191.33
c; =
165.98
So =
424.13
TABLE
=
=
=
=
3-Methylnonane
(3 XC-(H)3(C» + (6 x C-(Hh(C)2) + (1 X C-(H)(C)3) +
(1 x-CH3 corr (tertiary», (J' = 27,,, = 2
Literature - Calculated =Residual
C1oH12
Reference
Gas phase
3-Methylheptane
(3 x C-(H)3(C»+ (4 XC-(H)2(C)2) +(1 x C-(H)(C)J)+
(1 x-cH3 corr (tertiary», (J" = 27,,, := 2
Literature - Calculated == Residual
C8H l8
Reference
tlrHo =
c; =
So =
tlrS°
AIG o =
InKe =
237.61
540.24
-253.99
234.61
541.68
-952.00
29.85
-12.04
3.00
-1.44
69STU/WES
69STUlWES
-4.35
6.90
41PARIWES
41PARIWES
Gas phase
AJfO
=
c; =
So =
A,So =
tl,G° =
InKf =
-212.51
188.87
461.58
-212.73
188.83
463.36
-757.70
13.18
-5.32
0.22
0.04
-1.78
470SB/GIN
69STUlWES
69STU/WES
Liquid phase
ArRo =
c;
So =
tl,s° ==
ArG°=
InKf
308.99
427.19
-304.16
313.34
420.29
-1073.39
15.87
-6.40
J. Phv8. Chern. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
838
TABLE
5. t -Alkanes (35) -
Continued
TABLE
4-Methylnonane (Continued)
(3 X C-(H)3(C» + (6 x C-(H)2(C)2) + (1 X C-(H)(C)3) +
(1 x-CH) corr (tertiary», CT = 27, " = 2
4-Methylheptane
(3 x C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(1 x -CH3 corr (tertiary», CT = 54
Literature - Calculated = Residual
Gas phase
AIr = -211.96
C; =
188.87
So =
453.34
ArSo =
A"G°=
InK,
Liquid phase
ArHo =
-251.63
C; = 251.09
So =
AfSo =
At<r
InK!
=
=
-212.73
188.83
451.83
-769.23
16.61
-6.70
0.77
0.04
1.51
-252.70
252.50
355.53
-865.53
5.36
-2.16
1.07
-1.41
5. t-Alkanes (35) - Continued
Literature - Calculated = Residual
Reference
470SB/GIN
69STU/WES
69STU/WES
Liquid phase
AeHo =
C;
=
So =
317.36
425.51
AcS° =
A"G° =
InK, =
45PRO/ROS
470SB/GIN
-304.16
313.34
420.29
-1073.39
15.87
-6.40
4.02
5.22
Reference
41PAR/WES
41PAR/WES
S-Methylnonane
(3 x C-(H»)(C» + (6 x C-(H)2(C)2) + (1 x C-(H)(C»)) +
(1 X-CH3 corr (tertiary», 0' = 54
Literature - Calculated = Residual
C1eH22
Reference
Gas phase
4-Methyloctane
(3 x C-(H)3(C» + (5 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(1 x -CH3 corr (tertiary)), 0' = 27. 11 = 2
Literature - Calculated = Residual
CgoHlO
At<r
Reference
InK,
237.61
534.46
=
=
-253.99
234.61
530.15
-963.53
33.29
-13.43
3.00
4.31
69STU/WES
69STU/WES
1.09
3.55
41PAR/WES
41PARIWES
Liquid phase
Gas phase
ArHo =
C; =
So =
ArSo =
A"G°=
InKf =
ArHo =
C; =
So =
ArSo =
212.59
501.66
-233.36
211.72
502.52
-854.85
21.51
-8.68
0.87
-0.86
69STU/WES
69STUlWES
ArHo =
Cop
So =
AcS° =
AtG°=
InKf =
314.43
423.84
-304.16
313.34
420.29
-1073.39
15.87
-6.40
Liquid phase
ArHo =
c; =
So =
AcS° =
A"G°=
InK, =
-278.43
3-Ethylpentane
(3 x C-(H);)(C)) + (3 x C-(H)::!(C):z) + (1 x C-(H)(C):,), rr = 54
282.92
387.91
-969.46
10.61
-4.28
Literature - Calculated =Residual
C7Hu;
Reference
Gas phase
4-Methylnonane
C 1oH z:
(3 x C-(H)3(C» + (6 x C-(H)2(C)2) + (1 x C-(H)(C)J) +
(1 x-CH) corr (tertiary», 0' = 27, "
2
Literature - Cnlculatcd - Residual
C; =
So =
AcS° =
&,0° -
InKc =
237.61
540.24
-253.99
234.61
541.68
-952.00
3.00
-1.44
29.85
189.33
165.98
411.50
189.84
165.94
0.51
0.04
470SB/GIN
69STU/WES
412.67
-1.17
69STU/WES
0.23
-2.50
-8.60
41PRO/ROS2
61HUF/GRO
61HUF/GRO
-672.07
to.54
-4.25
Reference
Gas phase
AiFr =
ArHo =
C;
So =
ArSo
AtG° =
InKc =
69STU/WES
69STUlWES
Liquid phase
ArHo =
-224.56
219.58
C; =
So =
314.55
ArSo =
AtG° =
InKf -
-224.79
222.08
323.15
-761.60
2.28
-0.92
-12.04
J. PhY8. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
5. t-Alkanes (35) -
Continued
3-Ethylhexsoe
(3 x C-(H)3( C» + (4 x C-(H)z(C)2) + (1 x C-(H)( C)3),
Literature - Calculated = Residual
Gas phase
/lJl o = -210.71
C; =
188.87
So =
458.19
/leSo =
/l,00 =
InKf
=
Liquid phase
/lJl o =
-250.41
C; =
So =
/ltS° =
/l,00=
InKf
=
TABLE
CSHlS
(J'
=
27
Literature - Calculated = Residual
Reference
-0.24
0.04
0.59
-250.52
252.50
355.53
-865.53
7.54
0.11
470SB/GIN
69STU/WES
69STU/WES
/leH o =
So
=
/ltS°
/l,00
=
=
45PRO/ROS
208.11
495.89
/lfSo ""
4,0° =
InK! ""
Liquid phase
/lfHo ""
C9H lO
(J'
= 27
Reference
-231.10
211.72
496.76
-860.61
25.49
-10.28
So
=
/ltS°
/l!;o
=
InK!
/liHo
-3.61
-0.87
69STU/WES
69STU/WES
208.11
495.89
=
=
So ""
=
=
=
So
InKf
=
=
=
Literature - Calculated = Residual
----_._---
Gas phase
/lfHo =
233.13
534.46
=
-3.61
4.90
69STU/WES
69STUlWES
---~
-251.73
234.61
535.92
-957.76
33.83
-13.65
CI.Un
x C-(H)(Ch). rr
Literature - Calculated = Residual
3· Ethyloctane
(3xC-(H)3(C»+(6xC-(H)2(C)2)+(1 xC-(H)(C)3),
'=
-231.10
211.72
490.99
-866.38
27.21
-10.98
4·Ethyloctane
(3 x C-(H),(C» + (6 x C-(H):,(C):]) + (1
Gas phase
/leH o
InKI
Reference
-276.25
282.92
387.91
-969.46
12.79
-5.16
Cop
/ltS°
IltG°
-276.25
282.92
387.91
-969.46
12.79
-5.16
c; =
/l,00
= 54
Liquid phase
C; ""
So =
SO
C,UlO
(J'
-3.04
Gas phase
4 rHo ""
ll,s°:
C...I111
27
Reference
4-Ethylheptane
(3 x C-(H)3(C» + (5 x C-(H)2(C)z) + (1 x C-(H)(C)3),
Literature - Calculated = Residual
Literature - Calculated = Residual
=
=
-301.98
313.34
420.29
-1073.39
18.05
-7.28
C; =
InK! =
3-EtbyJbeptane
(3 x C-(H)3(C» + (5 x C-(H)2(C)2) + (1 x C-(H)(C)3)'
C/~
(J'
Liquid phase
-210.47
188.83
457.60
-763.46
17.16
-6.92
C; =
InK,
Continued
3-Ethyloctane (Continued)
(3 X C-(H)3(C» + (6 x C-(H)Z(Ch) + (1 x C-(H)(Ch),
Gas phase
/l!Ho =
/lfSo
4tG°
5. t-Alkanes (35) -
839
0' ""
C,oH:!:!
27
Reference
C; =
SO =
/liSo =
/l,G0
InK! =
-1.46
-251.73
234.61
541.6R
-1.48
-7.22
27, "1 "" 2
Reference
69STU/WES
69STITIWES
-952.00
32.11
-12.95
~-
Liquid phase
/lIHo =
-1.48
233.13
534.46
""
69STU/WES
69STU/WES
Co
II
=
So =
Il,s° =
/ltG° =
InK,
=
-301.98
313.34
420.29
1073.39
18.05
-7.28
J. Phvs. Chern. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
840
TABLE
5. t -Alkanes (35) -
Continued
TABLE
4-Propylbeptaoe
CU,llll
(3 X C-(H)3(C» + (6 x C-(H)2(C)2) + (1 x C-(H)(C)3). u = 54
Literature - Calculated = Residual
5. t-Alkanes (35) - Continued
2,4-Dimetbylpentane (Continued)
(4 X C-(H)3(C» + (1 x C-(Hh(C)2) + (2 x C-(H)(C)3) +
(4 x-CH3 corr (tertiary», u = 162
Reference
Literature - Calculated = Residual
Reference
Gas phase
I1JfO
=
C; =
So =
233.13
525.34
I1rS° =
I1tG° =
InKr =
-251.73
234.61
530.15
-963.53
35.55
-14.34
-1.48
-4.81
69STU/WES
69STU/WES
Liquid phase
l1eHo = -234.60
C; =
224.22
So =
303.17
!leSo =
I1tG° ;::
InKe
=
-234.43
219.10
317.80
-766.95
-5.76
2.33
-0.17
5.12
-14.63
41PRO/ROS2
61HUF/GRO
61HUF/GRO
Liquid phase
I1JfO =
-301.98
313.34
420.29
-1073.39
18.05
C;
So =
I1rS°=
11r.(JO ;;:;
InK! =
2,4-DimetbyJbexane
(4 x C-(H)3(C» + (2 x C-(Hh(C)2) + (2 x C-(H)(C)3) +
(3 X-CH3 corr (tertiary», u = 81
Literature - Calculated = Residual
-7.28
4-Isopropylbeptane
(4 X C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(H)( C)3) +
(2x-CH3 corr (tertiary», u = 54
Literature - Calculated = Residual
CloHll
Reference
Gas phase
!leHo =
- 219.24
C; =
188.87
So =
445.64
I1rS° =
I1tG°=
InKr =
CsH.s
Reference
-219.42
188.86
449.63
-771.43
to.58
-4.27
0.18
0.01
-3.99
470SB/GIN
69STU/WES
69STU/WES
-257.98
249.52
350.18
-870.88
1.67
-0.67
0.96
45PRO/ROS
Gas phase
I1Jr =
C;=
So =
!lrS°
231.00
521.45
=
I1tG° =
InKf =
-258.42
234.64
525.55
-968.13
30.23
-12.19
-3.64
-4.10
69STU/WES
69STU/WES
Liquid phase
l1eHo =
- 257.02
C; =
So =
I1rS°
I1IGo
InKl
=
=
=
Liquid phase
!lJr
c;
=
-307.26
310.36
414.94
-1078.74
14.37
-5.80
=
So =
I1rS°=
I1tG° =
InK,. =
2,S-DimethyJbexane
(4 x C-(H)J(C» + (2 x C-(Hh(C)2) + (2 X C-(H)(C)3) +
(4x-CH3 corr (tertiary», C1 = 162
Literature - Calculated = Residual
C.,Hl4:
2,4-Dimethylpentane
(4 X C-(H)3(C» + (1 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(4x-CH3 corr (tertiary», u = 162
Literature - Calculated = Residual
Gas phase
!lfHo =
C; =
So ;::
I1 rSo =
I1tG° ;::
InKr =
- 201.71
165.98
396.64
-201.05
165.97
398.94
-685.81
3.42
-1.38
-0.66
0.01
-2.30
Reference
470SB/GIN
69STU/WES
69STU/WES
Gas phase
I1EHo =
-222.51
C; = 188.87
So =
439.03
I1rS° =
!ltG°=
InKe =
Liquid phase
!leHo = - 260.37
C; = 249.20
So =
I1rS° =
!ltG° =
InKe =
C8 B l8
Reference
-221.68
188.86
438.10
-782.96
11.76
-4.74
-0.83
0.01
0.93
470SB/GIN
69STU/WES
69STU{WES
-260.16
249.52
350.18
-870.88
-0.51
0.20
-0.21
-0.32
45PRO/ROS
470SB/GIN
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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841
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
5. I-Alkanes (35) -
Continued
TABLE
Literature - Calculated = Residual
c; =
So
ArSo
=
=
-178.28
140.54
365.77
A,G°=
InK! =
Liquid phase
ArHo =
- 207.40
c;
=
So =
ArSo
=
Atf;°=
InKe =
-180.42
143.08
359.78
-588.66
-4.91
1.98
2.14
-2.54
5.99
-208.70
188.68
285.42
-663.02
-11.02
4.45
1.30
Literature - Calculated = Residual
Reference
Gas phase
=
Continued
2,3-Dimethylhexane (Continued)
(4 x C-(H)3(C» + (2 x C-(Hh(C)2) + (2 x C-(H)(C)3) +
(3 x-CH3 corr (tertiary», (J' == 81
2,3-Dimethylbutane
(4 x C-(H)3(C» + (2 x C-(H)(Ch) +
(4x-CH3 corr (tertiary», (J' = 162
Arll°
5. t-A1kanes (35) -
470SB/GIN
69STU/WES
69STU/WES "
Liquid phase
ArHo = - 252.59
c;
So
==
=
lleS° =
A,(J° =
InKr =
41PRO/ROS
-257.98
249.52
350.18
-870.88
1.67
-0.67
5.39
Reference
45PRO/ROS
3,4.Dimethylhexane
(4 x C-(H)3(C» + (2 x C-(H)z(C)2) + (2 x C-(H)(C)3) +
(2 x-CH3 corr (tertiary», (J' = 81
Literature - Calculated = Residual
C8 H 18
Reference
Gas phase
2,3-Dimethylpentane
(4 x C-(Hh(C» + (1 x C-(H)2(C)z) + (2 x C-(H)(Ch) +
(3 x -CH3 corr (tertiary», (J' = 81
C,H 16
llrHo ==
- 212.84
=
188.87
448.32
C;
So
1l,(J0
Literature - Calculated = Residual
Reference
-198.79
-0.08
470SB/GIN
165.'.)8
165-')7
001
ll9STIJ/WFS
414.05
3.58
69STU/WES
Aler =
410.47
-674.28
2.25
InK, =
-0.91
AeS° =
=
JnKe =
4.32
0.01
-1.31
470SB/GIN
69STUlWES
69STU/WES
-255.80
3.97
45PROIROS
Liquid phase
Gas phase
AcHo =
-198.87
C; =
So =
=
AeS° =
-217.16
188.86
449.63
-771.43
12.84
-5.18
llJ-fO
- 251.83
r.; =
249.52
So =
350.18
-870.88
3.85
lleS° =
lll(r
InK,
==
-1.55
Liquid phase
AiJ/o =
==
So
ArSo =
c;
- 233J)()
-232.25
-0_R4
218.30
297.10
219.10
317.80
-766.95
-0.80
-20.70
AtG°=
-3.58
InKf =
1.45
41'PRO/ROS2
76FIN/GRO
76FIN/GRO
3-F.thyl-2-m,.thylpentane
(4 X C-(H)3(C» + (2 X C-(H)2(C)2) + (2 x C-(H)(C)3) +
(2 X -CH3 corr (tertiary», (J'
81
Literature - Calculated = Residual
C.B l •
Reference
Gas phase
ArHo
C;
2,3~DimethylheX8ne
(4 x C-(H)3(C»
+ (2 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(3 X -cH3 corr (tertiary»,
(J'
= 81
=
-211.04
-217.16
6.12
188.87
441.12
188.86
443.86
-777.20
0.01
-2.74
470SB/GIN
69STU/WES
69STUlWES
6.22
45PRO/ROS
So =
lleS° =
4,.G°=
Literature - Calculated = Residual
Reference
Gas phase
Arll°=
c; ==
So ==
A.rS° A,(;o =
InKc =
1-1.56
InKr
-5.87
Liquid phase
-213.80
188.87
443.96
-219.42
188.86
443.86
-777.20
12.30
-4.96
5.62
0.01
0.10
470SB/GIN
69STU/WES
69STU(WES
AcHo
-249.58
C; =
So
!::.,.B0
A,G°
InKf
=
=
=
=
-255.80
249.52
350.18
-870.88
3.85
-1.55
J. Phya. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
842
TABLE 6. q-Alkanes (16)
TABLE 5. I-Alkanes (35) - Continued
2,2-Dimetbylpropane
2,3,4-Trimetbylpentane
(4 x C-(Hh(C)} +(1 x C-(C)4}+
(4 x -CH3 corr (quaternary». <T = 972
(5 x C-(H)3(C}) + (3 X C-(H)(C)3) +
(5 x -CH3 corr (tertiary», <T = 243
Literature - Calculated = Residual
Reference
Gas phase
A,H o =
-217.32
188.87
c; =
So =
428.07
ArS° =
A,G° =
InKf =
-226.11
188.89
430.13
-790.93
. 9.71
-3.92
8.79
-0.02
-2.06
470SB/GIN
69STU/WES
69STU/WES
Liquid phase
AfH o = -255.01
c; = 246.23
-263.26
246.54
8.25
-0.31
-15.51
45PRO/ROS
41PIT/SCO
Sft __
!1{So =
A,G° =
InKc =
329.32
344.83
41PIT/SCO
Literature - Calculated = Residual
Gas phase
A,Ho = -167.94
c; =
121.63
So =
306.39
AeSo =
A,G°=
InKe =
-168.08
119.45
302.59
-509.53
-16.16
6.52
0.14
2.18
3.80
70000
69STU/WES
69STU/WES
Liquid phase
!1rHo = -190.33
c; =
153.09
-190.01
156.16
-0.32
-3.07
-17.74
70000
69STU/WES
S"
216.81
ArSo =
A,G°=
-876.23
-2.01
0.81
234.5.5
2,2-Dimetbylbutane
CloHu
(4 X C-(H}3(C» + (4 x C-(H}2(Ch) + (2 x C-(H)(C)3) +
(4x-CH3 corr (tertiary», <T = 162
CJI14
(4 x C-(H}3(C)} +(1 x C-(H}2(C)2) + (1 X C-(C)4) +
(3 x -CH3 corr (quaternary», <T = 243
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
HO=
-264.01
c; =
235.56
So =
515.68
AcSo =
A,G°=
InKf =
Liquid phase
A,H°=
c; =
So =
!1fSo =
!1,G0 =
InKf =
301.67
-262.94
234.64
516.42
-977.26
28.43
-11.47
-311.62
310.36
414.94
-1078.74
10.01
-4.04
-1.07
0.92
-0.74
-8.69
69STUlWES
-577.58
17.81
7.18
InKe
2,'·Dimetbyloctane
Reference
Reference
Reference
69STU/WES
69STU/WES
69STU/WES
Gas phase
AeHo = -186.10
141.88
c; =
So =
358.23
ArS° =
AtGo =
InKe =
-184.15
142.34
353.28
-595.16
-6.70
2.70
-1.95
-0.46
4.95
470SB/GIN
69STUlWES
69STU/WES
30PAR/HUF
Liquid phase
AcH o = -213.80
188.74
c; =
So =
272.00
AcS° =
AlGa =
InKe ==
-211.35
186.58
266.93
-681.51
-8.16
3.29
-2.45
2.16
5.07
41PRO/ROS
46DOU/HUF
46DOU/HUF
2,2·Dimetbylpentane
C,H 16
(4 x C-(H)3(C) +(2x C-(H)2(Ch} + (1 x C-(C)4}+
(3 x -CH3 corr (quaternary». <T = 243
Literature - Calculated = Residual
Gas phase
AcHo =
- 205.85
c; = 165.98
So =
392.88
!1cS o =
AtG° =
InKc =
-204.78
165.23
392.44
-692.31
1.63
-0.66
-1.07
0.75
0.44
Reference
470SB/GIN
69STU/WES
69STU/WES
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ESTIMATION OF THERMODYNAMIC PROPERT:IES OF ORGANIC COMPOUNDS
TABLE
6. q-Alkanes (16) -
Continued
2,2-Dimethylpentane
(4 x C-(H)3(C»+ (2x C-(H)z(C)z) +(1 x C-(C)4)+
(3x-CH3 corr (quaternary», (1 = 243
Literature
- Calculated"" Residual
,
\.1
Liquid phase
-238.28
4fHo ""
221.12
c;
So ==
300.29
I::..[so =
I::..rG°=
InKe
=
-237.08
217.00
299.31
-785.44
-2.90
1.17
-1.20
4.12
0.98
2,2-Dimethylhexane
(4x C-(H):J(C»+ (3 x C-(H)2(C)2) + (1 x C-(C)4)+
(3x-CH3 corr (quaternary», CT == 243
Literature - Calculated =Residual
TABLE
C,H 16
CSH 18
Reference
Literature - Calculated"" Residual
Gas phase
4[Ho == -219.99
c; =
188.87
SO =
438.06
4tS° =
I::..rG° =
InKf =
Liquid phase
o
IlfH = -257.53
246.60
==
So ==
I::..(So =
Ilpo =
c;
InKe ==
Gas phase
AfHo =
- 224.60
C; ""
188.87
SO =
431.20
I::..fS o =
I::..rG°=
InKr
=
-225.41
188.12
431.60
-789.46
9.97
-4.02
0.81
0.75
-0040
470SB/GIN
69STUlWES
69STU/WES
Continued
3,3-Dimethylhexane
(4 x C-(Hh(C» + (3 x C-(H)2(Ch) + (1 x C-(C)4) +
(2x-CH3 corr (quaternary», (1
81
Reference
41PRO/ROS2
61HUF/GRO
61HUF/GRO'
6. q -Alkanes (16) -
843
CSH1S
Reference
-220.85
188.12
440.73
-780.33
11.80
-4.76
0.86
0.75
-2.67
470SB/GIN
69STU/WES
69STU/WES
-258.42
247.42
331.69
-889.37
6.75
-2.72
0.89
-0.82
45PRO/ROS
470SB/GIN
2,2,3-Trimethylbutane
(S x C-(H)3(C» + (1 x C-(H)(C)3) + (1 X C-(C)4) +
(5 X-CH3 corr (tert/quat», CT == 729
Literature - Calculated = Residual
Reference
Gas phase
Liquid phase
I::..(Ho ==
-261.88
C; ==
So ==
IltS° =
I::..rG°=
InKf ""
-262.81
247.42
331.69
-889.37
2.36
-0.95
0.93
I::..rG° =
InKf ==
-2.09
Liquid phase
I::..(Ho ==
- 234.18
C; ==
214.80
So ==
305.60
IlfSo ""
IlrG°==
InKr =
-232.69
217.00
299.31
-785.44
1.49
-0.60
-204.47
So
164.56
383.60
C; =
InKf
Literature - Calculated == Residual
-200.22
165.23
395.81
-688.94
5.19
lleR '"
=
Il,s° =
IltG'" =
3,3-Dimethylpentane
(4x C-(H)3(C»+ (2 x C-(H)2(C)2) + (1 X C-(C)4) +
(2x-CH3 corr (quaternary», (1 == 162
Gas phase
IlfHo ==
-201.17
C; ==
165.98
So ==
399.70
IltS° ""
45PRO/ROS
-0.95
0.75
3.89
C,H 16
Reference
470SB/GIN
69STU/WES
69STU{WES
=
Liquid phase
IlfH'" =
- 236.52
C; =
213.51
SO ==
292.25
IltS° =
AtO°=
InKe ==
-202.27
165.26
378.70
-706.04
8.24
-3.32
-233.68
214.02
293.96
-790.79
-2.20
-0.70
4.90
470SB/GIN
69STU/WES
69STU/WES
-2.84
41PRO/ROS2
61HUF/ORO
61HUF/ORO
-0.51
-1.71
2.09
-0.84
2,2,3-Trimethylpentane
(5 x C-(H)J(C» + (1 x C-(H)z(C)z) + (1 x C-(H)(C)3) + (1 X C-(C)4) +
(4 X-CH3 corr (tert/quat», (J = 729,,, = 2
Literature - Calculated =Residual
-1.49
-2.20
6.29
45PRO/ROS
76FIN/GRO
76FIN/ORO
Gas phase
IlfR o = -219.99
C; =
188.87
So =
425.18
illS'" =
dtGo =
InKe
=
-221.10
188.15
423.63
-797.43
16.65
-6.72
1.11
0.72
1.55
Reference
470SB/GIN
69STUlWES
69STUlWES
J. PhVA. Chem. Ref. Data. Vol. 22. No.4. 1993
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844
E. S. DOMALSKI AND E. D. HEARING
TABLE 6. q -Alkanes (16) -
TABLE 6. q-Alkanes (16) -
Continued
Continued
2,2,3.Trimethylpentane (Continued)
2,3,3-Trimethylpentane (Continued)
(5 X C-(H)3(C» + (1 x C-(H)z(C)2) + (1 X C-(H)(C)3) + (1 X C-(C)4) +
(4 x -CH3 corr (terl/qUllt», (1 = 729, TJ = 2
(5 X C-(H)3(C» + (1 x C-(H)z(C)2) + (1 x C-(H)(C)3) + (1 X C-(C)4) +
(4 X-CH3 corr (terl/quat», a ::: 243
Literature - Calculated = Residual
Reference
Liquid phase
aJr:::
c; =
- 256.90
So =
/leSo
/l,.G0=
InKf
=
-257.64
244.44
326.34
-894.72
9.12
-3.68
0.74
45PRO/ROS
Literature - Calculated = Residual
Liquid phase
acHo =
-253.51
C; =
245.56
So =
acSo =
/ll(r =
InKr =
CSU18
2,2,4.Trimethylpentane
(5 XC-(H)3(C» + (1 X C--(H)2(C)z) + (1 X C-(H)(C)3) + (1 X C-(C)4) +
(5X-cH3 corr (teTt/quat», (1 = 729
-257.64
244.44
326.34
-894.72
9.12
-3.68
4.13
1.12
Gas pbase
/lrHo =
-224.01
188.87
C; =
So =
423.21
/leS° =
/l,.G0=
InKr =
Liquid phase
/leH o = -259.16
238.57
C; =
So =
328.03
/lrS° =
/ltG° =
InKf =
-222.90
188.15
417.86
-803.20
16.57
-6.69
-259.41
244.44
326.34
-894.72
7.35
-2.97
-1.11
0.72
5.35
470SB/GIN
69STU/WES
69STU/WES
45PRO/ROS
470SB/GIN
40PIT
CSU lS
(5 x C-(H)3(C» + (1 X C-(H)z(C)2) + (1 x C-(H)(C)3) + (1 X C-(C)4) +
(4x-CH3 corr (tert/quat», (1 = 243
Literature - Calculated = Residual
Gas phase
/l,Ho = -216.27
C/~ ~
So =
/leSo =
/l,.G0=
InKf =
Gas phase
arHo =
-225.22
C;
192.59
So =
389.36
acSo =
iltG°=
Liquid phase
/lrHo
C; =
So =
/leS° =
/l~o =
JnK{
2,3,3-Trimethylpeatane
Reference
Reference
InKf
0.25
-5.87
1.69
45PRO/ROS
470SB/GIN
2,2,3,3-Tetramethylbutane
(6 x C-(H)3(C» + (2 x C-(C)4) +
(6x-CH3 corr (quat/quat», (1 = 13122
Literature - Calculated = Residual
Literature - Calculated =Residual
Reference
-219.00
187.44
386.10
-834.96
29.94
-12.08
-6.22
5.15
3.26
470SB/GIN
69STU/WES
69STU/WES
0.33
0.00
0.00
45PRO/ROS
52SCOIDOU
52SCO/DOU
-253.52
239.36
302.50
-918.56
20.35
=
-8.21
Solid phase
/leHo = -268.61
237.44
C; =
SO =
273.76
aeS°=
/It(JD =
InKc =
-268.94
237.44
273.76
-947.30
13.50
-5.44
Reference
-221.10
4.83
470SB/GIN
188.87
188.1S
0.72
69STU/WES
431.54
427.00
-794.06
15.65
-6.31
4.54
69STUIWES
2,2,J,J-Tetramethylpentane
(6 x C-(H)3(C» + (1 x C-(H)2(C)2) + (2 x C-(C)4) +
(5 X-CH3 corr (qUIlt/quat)). (1 = 2187
Literature - Calculated = Residual
Gas phase
il(Ho = -237.11
C; =
212.09
So
=
/leS° =
/lK;o =
InKc =
446.::\Q
C,HlO
Reference
-238.99
210.33
1.88
1.76
61LAB/ORE
69STU/WES
440_16
6_2l
6QSTU/WES
-917.21
34.48
-13.91
J. Phy•. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
6. q-Alkanes (16) -
Continued
2,2,3,3-Tetramethylpentane (Continued)
(6x C-(H)J(C»+ (1 x C-(H)z(C)2)+ (2x C-(C)4)+
(5 x -CH3 corr (quat/quat», (J' = 2187
Literature - Calculated = Residual
Liquid phase
ArHo =
- 278.28
c; =
So
AeS o
=
Ap o
=
InKr
=
=
TABLE
C9HlO
6. q-Alkanes (16) -
845
Continued
C8 H18
3-Ethyl-3-methylpentane
(4 X C-(H)3(C) + (3 x C-(H)2(Ch) + (1 x C-(C)4) +
(1 X-CH3 corr (quaternary», 0' = 243
Literature - Calculated = Residual
Reference
Reference
Gas phase
-278.61
269.78
334.88
-1022.49
26.25
-10.59
0.33
47JOH/PRO
AeHo
=
C; =
So =
ArS o =
-214.85
188.87
432.96
Ap o =
InKr =
-216.29
188.12
431.60
-789.46
19.09
-7.70
1.44
0.75
1.36
470SB/GIN
69STU/wES
69STU/WES
-254.03
247.42
331.69
-889.37
11.14
-4.49
1.19
45PRO/ROS
Liquid phase
2,2,4,4-Tetramethylpentane
(6 x C-(H)3(C» + (1 x C-(H)2(C)2) + (2 x C-(C)4) +
(6x-CH3 corr (quat/quat», (J' = 13122
Literature - Calculated = Residual
C9HlO
AeHo =
C; =
-
252.84
So =
AeS o =
Reference
AtG°=
InKe
=
Gas phase
AfHo =
- 241.84
c; =
211.63
431.50
So =
AeSo =
AtG° =
InKr
=
Liquid phase
ArHo:; -279.99
c; =
So =
AeS o =
At(;o
InK!
=
=
-239.63
210.33
425.26
-932.11
38.28
-15.44
-279.25
269.78
334.88
-1022.49
25.61
-10.33
-2.21
1.30
6.24
61LAB/GRE
69STU/WES
69STU/WES
3,3-Diethylpentane
(4 x C-(H)3(C» + (4 x C-(H)2(C)z) + (1 x C-(C)4),
Literature - Calculated = Residual
-0.74
47JOH/PRO
Gas phase
ArHo =
C; =
So =
AeS°
- 232.34
204.18
461.54
=
AtG° =
InKr
2,2,3,4,4-PentmethyJpentane
(7x C-(Hh(C»+(1 X C-(H)(C)3)+ (2 x C-(C)4) +
(7 x -CH3 corr (quat/quat», (J' : ; 19683
C1oH22
Liquid phase
A,H o = -275.39
C; = 278.80
So =
333.40
A,s° =
AtG°
Literature - Calculated = Residual
Reference
=
InKf
=
(J'
= 972
C9 HlO
Reference
-232.36
211.01
459.23
-898.14
35.42
-14.29
0.02
-6.83
2.31
61LAB/GRE
69STU/WES
69STU/WES
-275.37
277.84
364.07
-993.30
20.78
-8.38
-0.02
0.96
-30.67
47JOH/PRO
76FIN/MES
76FIN/MES
Gas phase
AJr
=
C; =
So
ArSo
ArGo
InKc
=
=
=
=
Liquid phase
ArHo =
c; =
So
AeS° =
A1<:;o
InKe
=
234.43
462.83
-263.07
233.25
456.45
-1037.23
46.18
-18.63
1.18
6.38
69STU/WES
69STU/WES
-306.54
297.22
361.91
-1131.77
30.90
12.46
J. Phv8. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
846
TABLE 7. n -Alkenes (32)
TABLE 7. n-Alkenes (32) -
Ethylene
(2 x Cr (H)2),
0'
Continued
l·Pentene (Continued)
(1 X C--(H)3(C» + (1 X C--(H)2(C)2) + (1 X C--(Hh(C)(Cd» +
(1 X Cr(H)(C» + (1 X Cr(H)2), 0' = 3
== 4
Literature - Calculated == Residual
CSHIO
Reference
Literature - Calculated - Residual
Reference
Gas phase
tJ.,J-fO
c;
So
tJ.tS°
tJ.,G0
InK!
=
=
=
=
52.50
42.84
219.20
=
=
-0.14
0.08
-0.31
52.64
42.76
219.51
-53.11
68.47
-27.62
37ROS/KNO
75CHNZWO
75CHNZWO
Liquid phase
tJ.fHo =
-46.97
c; = 154.87
So =
262.60
tJ.tS° =
tJ.,.G0 =
InKr =
Propylene
(1 X C-(H)3(C» + (1 X CcrlH)2) + (1 X Cr(H)(C»,
0'
Literature - Calculated = Residual
=3
Reference
-46.27
149.16
262.12
-419.43
78.78
-31.78
-0.70
5.71
0.48
79GOO/SMI
9OMES/TOD
9OMESrrOD
I·Hexene
(1 x C-(H)3(C» + (2 x C-(Hh(Ch) + (1 x C--(H)2(C)(Cd» +
(lxCr (H)2)+(lxCd--{H)(C»,a = 3
Literature - Calculated =Residual
C,"12
Reference
Gas phase
tJ.Jr =
c; =
So =
tJ.rSo =
tJ.,.G0 =
InKc =
19.76
64.31
266.60
-0.62
-1.54
-0.16
20.38
65.85
266.76
-142.18
62.77
-25.32
37ROS/KN0
75CHNZWO
75CHNZWO
Gas phase
=
c; =
So =
tJ.fHo
-41.51
132.34
384.64
-41.76
132.26
383.28
-434.59
87.81
-35.42
0.25
0.08
1.36
56CAM/ROS
69STU/WES
69STU/WES
tJ.fHo =
-72.22
C;
-72.00
179.58
294.50
-523.37
84.04
-0.22
183.30
295.18
59SKE/SNE
57MCC/FIN2
57MCC/FIN2
tJ.tS° =
tJ.,.G0=
InKc =
I·Butene
(1 X C--(H)J(C» + (1 X C~H)2) + (1 x CrlH)(C» +
(1 x C--(H)2(C)(Cu», 0' = 3
Liquid phase
Literature - Calculated =Residual
Reference
-0.54
85.65
305.60
51PRO/MAR
69STU/WES
69STU/WES
Gas phase
tJ.,Jr
=
c; =
So =
tJ.rS° =
tJ.,G0=
InK! =
-0.50
86.48
304.96
-240.29
71.14
-28.70
-0.04
-0.83
0.64
So
tJ.tS° =
tJ.,.G0=
InKf =
3.72
0.68
-33.90
I·Heptene
(1 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(H)2(C)(Cu» +
(1 x Cr(H)2) + (1 x Cr(H)(C», 0' = 3
Literature - Calculated =Residual
l·Pentene
(1 x C--(H)3(C» + (1 x C--(H)2(Ch) + (1 x C--(H)2(C)(Cu» +
(1 x C..-(H)(C»
+ (1 x C..-(H)l).
(J'
=
c; =
so =
tJ.rso =
tJ.f(;o =
InKr =
-21.50
109.58
345.81
-21.13
109.37
344.12
Gas phase
-£l2_n
-£l2_1Q
-W'~~
155.23
423.59
0.08
1.15
=
155.15
422.44
-531.74
atG° =
InKe =
-38.79
Arllo =
=
c;
Reference
Gas phase
tJ.tlfO
-0.37
0.21
1.69
-337.44
79.48
-32.06
Reference
CSHIO
= 3
Literature - Calculated = Residual
C.,H14
86TRC
69STU/WES
69STU/WES
So
tJ.tS°
SOFOR/CAM
69STU/wES
69STU/WES
96.15
Liquid phase
=
C; =
tJ.fHo
So =
- 98.37
211.79
327.65
-97.73
210.00
326.88
arS° -
-627.30
tJ.,.G0 =
InKr =
89.30
-36.02
-0.64
1.79
0.77
76GOO
57MCC/FIN2
57MCC/FIN2
J. Phya. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 7. q-Alkanes (16) -
Continued
TABLE 7. q-Alkanes (16) -
CsH 16
1·0ctene
(1 x C-(H)3(C» + (4 x C-(H)2(C)z) + (1 x C-(Hh(C) (Cd) +
(1 x C o (H)2) + (1 x Co(H)(C)), <T = 3
Literature - Calculated = Residual
847
Continued
I-Decene (Continued)
(1 X C-(H)3(C) + (6 x C-(H)2(C)2) + (1 x C-(H)2(C)(Cd» +
(1 x Cd-(H)(C) + (1 x Cd-(H)2), <T = 3
Reference
C 1oH 20
Literature - Calculated;:::: Residual
Reference
173.80
300.83
425.01
57MCC/FIN2
57MCC/FIN2
Liquid phase
!l,Ho
Gas phase
!lrHo =
-82.93
178.07
462.54
c; =
so ;: :
1:1,,51° ;::::
!l1(J° =
InKr
=
-83.02
178.04
461.60
-628.89
104.48
-42.15
0.09
0.03
0.94
-123.46
240.42
359.26
-731.23
94.56
-38.14
-0.34
0.79
1.19
50FOR/CAM
69STU/WES
69STU/WES
c;
=
-
=
So =
!lrS o
!l1(J°
123.80
241.21
360.45
=
InKe =
So ;::::
!lISo:
!J.1G O
InKr =
Liquid phase
~IHo
=
c; :
61ROC/ROS
57MCC/FIN2
57MCC/FIN2
Literature - Calculated = Residual
C9H l8
I-Hexadecene
C16H 32
(1 x C-(H)3(C» + (12 x C-(H)Z(Ch)+ (1 x C-(H)zCC)(Cd)) +
(1 x Co(H)(C) + (1 x Cd-(Hh), <T = 3
Gas phase
!J.tH
-249.16
C; =
361.04
So =
774.12
!:ltS° =
!:lIG o =
InKl' =
C;
=
So =
!lISo =
AIG o =
InKr =
0.14
0.03
0.73
149.19
270.84
391.64
-835.16
99.81
-40.26
0.16
-0.48
0.90
69STU/WES
69STU/WES
69STU/WES
c;
=
So =
AlSO
Ar(;a
InKe
149.03
270.36
392.54
=
Liquid phase
AfHo = -329.24
483.34
c; =
So =
613.88
!:l.So =
I:1 j(Jo =
InKl
Liquid phase
!lrHQ
86TRC
90MESrrOD
90MESrrOD
=
l·Decene
(1 x C-(H)3(C» + (6 x C-(H)Z(C)2) + (1 x C-(H)Z(C)(Cd» +
(1 x Co(H)(C» + (1 x Co (H)2), (1 = 3
Gas phase
!lrHo =
-123.34
=
223.80
So =
540.45
C;
ArSo
=
!l1(J° =
tnKe
=
-124.28
223.82
539.92
-823.19
121.16
-48.87
0.94
-0.02
0.53
-248.06
361.16
774.88
-1406.10
171.17
-69.05
-1.10
-0.12
-0.76
70ZWO/WIL
69STU/WES
69STV/wES
-329.30
483.78
618.30
- ]562.68
136.61
-55.11
0.06
-0.44
-4.42
55FRAIPRO
90MESrrOD
90MESrrOD
CLOHzo
Reference
C4HS
cis-2-Butene
(2 x C-(Hh(C)) + (2 x Cr(H)(C)) +
(1 x cis (unsat) corr) , <T = 18
Gas phase
!:lIH o =
Literature - Calculated = Residual
Reference
Reference
Gas phase
-103.65
200.93
500.76
-726.04
112.82
-45.51
61 RO(;JROS
lOS.07
Literature - Calculated = Residual
I·Nonene
(1 x C-(H)'\(C)) + (5 x C-(H),(C)') + (1 x C-(H)'(C)(Cd)) +
(1 x Cd-(H)(C» + (1 x Co(H)z), <T
3
-103.51
200.96
501.49
1.12
-0.43
0.99
-42.38
O
AIH o =
-174.92
301.26
424.02
-939.09
c;
=
So =
!:lISo =
!:lIG o =
1nKI" =
Literature - Calculated::::: Residual
Reference
-7.57
78.91
300.83
51PRO/MAR
69STU/WES
69STU/WES
-7.03
80.91
301.77
-243.48
65.56
-26.45
-0.54
-2.00
-0.94
50FOR/CAM
69STU/WES
69STU/WES
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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848
E. S. DOMALSKI AND E. D. HEARING
TABLE 7. n-Alkenes (32) - Continued
TABLE 7. n-Alkenes (32) - Continued
trans -l-Butene
(2 x C-(H)3(C» + (2 x Co(H)(C»,
0'
cis-l-Hexene
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) +(1 X C-(H)2(C)(Cd» +
(2xCo (H)(C»+(lxcir(unsat) corr), 0' = 9
= 18
Literature - Calculated = Residual
CJlu
Reference
Literature - Calculated = Residual
Reference
Gas phase
AIr
c;
So
=
=
=
-10.97
87.82
296.48
AtS° =
A.o° =
InKe =
-11.88
88.94
296.71
-248.54
62.22
-25.10
0.91
-1.12
-0.23
51PRO/MAR
69STU/WES
69STU/WES
Gas phase
4eHo =
c;
So
4rS°
4.0°
-52.34
125.69
386.48
=
=
=
=
InKe =
cis-l-Pentene
(2 x C-(H)3(C» + (1 x C-(H)2(C)(Cd» + (2 x Ca(H)(C» +
(1 x cis (unsat) corr), 0' = 9
Literature - Calculated = Residual
Gas phase
AeHo =
c;
=
So =
A(So =
-26.67
101.75
346.27
A.o°=
InKe =
-27.91
101.54
345.73
-335.82
72.22
-29.13
1.24
0.21
0.54
CSHIO
Reference
86TRC
69STU/WES
69STUJWES
Liquid phase
AeHo =
-83.89
c; =
178.36
So =
291.86
4rS° =
4.0° =
InKe =
-48.54
124.43
384.89
-432.97
80.55
-32.49
-3.80
1.26
1.59
56CAM/ROS
69STU/WES
69STU/WES
-79.31
181.87
287.81
-530.06
78.73
-31.76
-4.58
-3.51
4.05
6OBARlROS·
9OMES/TOD
9OMES/TOD
trans-2-Hexene
(2 X C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(Hh(C)(Cd» +
(2xCa (H)(C», (J' = 9
Literature - Calculated = Residual
Liquid phase
AIr =
-53.49
c; = 151.71
8" =258.61
lltS°=
A.o°=
InKe
=
-53.58
151.45
0.09
0.26
79GOO/SMI
47TOD/OLI
255.43
3.18
4TfOD/OLl
Gas phase
AeHo
=
C; =
- 53.89
-53.39
-0.50
132.38
132.46
-0.08
69STUIWES
380.62
379.83
-438.03
77.21
0.79
69STU/WES
-0.94
6OBAR/ROS
So =
licS° =
litG°=
-426.13
73.47
-29.64
InKe =
trans-l-Pentene
CSH10
(2 x C-(H)3(C» + (1 x C-(H)2(C)(Cd» + (2 x Cd-(H)(C»,
Literature - Calculated = Residual
0'
= 9
Reference
Gas phase
AIr =
c; =
s·
=
-32.76
108.45
109.57
1.47
-1.12
86TRC
69STU/WES
340.67
-0.26
69STU/WES
340.41
llrS°=
l:t.tG° =
InKe =
-340.88
68.87
-27.78
-31.15
AcHo
c;
-8.5 ..52
=
-84 ..58
181.87
287.81
-530.06
So =
licS° =
AtG" =:=
73.46
=
-29.63
cis-3-Hexene
(2 x C-(H)3(C» + (2 x C-(H)2(C)(Cd» + (2 x Ca(H)(C» +
(1 x cis (unsat) corr), (J' = 18
Literature - Calculated =Residual
Liquid phase
AIr =
-57.98
(:; =
156.98
So =
256.52
4rS° =
AtG°=
InK! =
-58.85
151.45
255.43
-426.13
68.20
-27.51
56CAM/ROS
Liquid phase
InKe
- 31.29
Reference
0.87
5.53
1.09
79GOO/SMI
47TOD/OLI
47TOD/OLI
Gas phase
licHo =
c; =
So =
lieS o =
A.o° =
InKe =
-47.61
123.64
379.61
-48.79
122.17
378.17
-439.70
82.31
-33.20
1.18
1.47
1.44
C,Hu
Reference
56CAM/ROS
69STUlWES
69STUlWES
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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849
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
7. n-Alkenes (16) - Continued
TABLE
cis-3-Hexene
(2 x C--(H)3( C» + (2 x C--(H)2(C)(Cd» + (2 x C~H)( C» +
(1 x cis (unsat) corr). a = 18
Literature - Calculated = Residual
Liquid phase
ArH° =
-78.95
c;
=
So =
lltS° =
AtG°=
InK! =
-79.31
180.74
287.10
-530.77
78.94
-31.84
0.36
CJIll
Literature - Calculated = Residual
Gas phase
ArHo =
c; =
So
llrS°
Literature - Calculated = Residual
CJIll
C7
= 18
c; =
So
=
-54.43
132.84
374.84
ArS° =
AtG°=
InKf =
-53.64
130.20
373.11
-444.76
78.96
-31.85
-0.79
2.64
1.73
=
=
AtG°=
InK! =
56CAM/ROS
69STU/WES
69STU/WES
t1rS°
AtG°
InKe
=
=
-74.02
155.35
0.48
86TRC
-110.31
212.29
320.19
-633.99
78.71
-31.75
0.77
76GOO
Literature - Calculated = Residual
CIIB l6
Reference
Gas phase
=
-89.80
170.21
c; =
-84.58
180.74
287.10
-530.77
73.67
-29.72
Reference
cis -l-Octene
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(H)2(C)(Ct» +
(2xC~H)(C»+(1 x cis (unsat) corr)
AeB o
Liquid phase
AeHo =
- 86.06
c; =
so =
C7Hl4
Reference
Gas phase
ArHo =
-73.54
c; =
Liquid phase
ArHo = -109.54
trans-3-Hexene
(2xC--(H)J(C»+(2xC--(H)2(C)(Cd»+(2xCo (H)(C».
Continued
trans-2-Heptene
(2 x C--(H)J(C» + (2 x C--(H)z(C)z) + (1 x C--(H)2(C)(Cd» +
(2 x Co(H)(C»
Reference
6OBAR/ROS
7. n-Alkenes (32) -
-1.48
6OBAR/ROS
Liquid phase
=
c; =
ArB°
135.69
So =
t1tS°
A,G°:::
lnKe =
cis·l-Heptene
(2 x C-(H),,(C)) + (2 x C--(H)1(C)2) + (1 x C-(H)2(C)(CA)) +
(2x Cr(H)(C»+ (1 xcu(unsat) corr)
Literature - Calculated = Residual
-130.77
242.71
352.57
-737.92
89.24
-36.00
-4.92
RilPF.O/NAV
C 7H 14
Reference
lrans·2·0ctene
(2 X C-(H)3(C» + (3 x C-(Hh(C)2) + (1 X C-(H)2(C)(Cd» +
CaRli
(2xC~H)(C»
Literature - Calculated = Residual
Reference
Gas phase
AtHo
c;
=
-69.14
-69.17
0.03
86TRC
147.32
=
Gas phase
AcHo
-94.65
178.24
c;
Liquid phase
AJlo=
=
c;
So =
llrS° =
ArGO
=
InKf
=
-105.14
-105.04
212.29
320.19
-633.99
83.98
-33.88
-0.10
76GOO
Liquid phase
135.69
ArH°
c; =
So
=
t1rS° =
AtG° =
InKc =
-136.04
242.71
352.57
-737.92
83.97
-33.87
0.35
86PED/NAY
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND
850
TABLE
7. n-Alkenes (32) -
Literature - Calculated =Residual
C; =
Liquid phase
!lJfO = -104.35
C; =
So =
!lrS° =
!It(;o =
InKf =
TABLE 7. n-Alkenes (32) - Continued
-69.42
145.06
0.67
-105.04
211.16
319.48
-634.70
84.19
-33.96
0.69
C,H14
C; =
-74.27
153.09
Literature - Calculated =Residual
Gas phase
!l(Ro =
86TRC
C;
=
So =
!l(So =
!l,00 =
InKe =
76GOO
c;; =
0.54
C,H14
Reference
So =
!lrS°
Il,o°InKl =
So
!leS o
=
=
!l~o=
InKf
=
0.98
(J'
CsHs
Reference
-1.50
3.10
2.22
55FRAlPRO
69STU/WES
69STU/WES
2.05
0.84
7OTOD/MES
70TOD/MES
114.14
148.78
244.13
-306.85
205.63
-82.95
»,
= 2
Literature - Calculated = Residual
Reference
108.82
79.54
278.74
49PRO/MAR
69STUIWES
69STUIWES
86TRC
c;
-110.31
211.16
319.48
-634.70
78.92
-31.84
150.83
244.97
142.17
102.34
331.24
-219.75
207.69
-83.78
l,3-Butadiene
(2 x Co(Hh) + (2 x Cd-(H)(Cd
Gas phase
!lrHo =
Liquid phase
!l(Ho =
109.33
Cop
140.67
105.44
333.46
Liquid phase
Il f Ho
Literature - Calculated =Residual
- 73.73
l,2-Pentadiene
(1 x C-(H)3(C» + (1 x C-(Hh(C)(Cd» + (1 x Co(H)(C» +
(1xCa )+(1 xCd-{Hh), (J' = 3
Reference
trans-3-HepteDe
(2 X C-(H)3(C» + (1 x C-(Hh(Ch) + (2 x C-(H)2(C)(~» +
(2x Co(H)(C»
Gas phase
!lIfO =
D. HEARING
Continued
cis-3-Heptene
(2 X C-(H)3(C» + (1 X C-(H)2(C)2) + (2 X C-(H)2(C)(Cd» +
(2xCr(H)(C»+(1 x cis (unsat) corr)
Gas phase
!l(Ho = "~68.75
E~
SO
76GOO
!lrS°
!l,00=
InKe =
109.20
79.84
280.76
-133.92
149.13
-60.16
-0.38
-0.30
-2.02
cis-l,3.Pentadiene
l,l-ButadieDe
(1 x C-(H)3(C»+ (1 xC~H)(C»+(1 xCa )+(1 XCo(H)2),
Gas phase
AfRo =
C; =
So =
IlrS° =
ArGO =
InKe =
(J'
C4 H6
= 3
Literature - Calculated =Residual
Reference
162.26
163.05
-0.79
49PRO/MAR
80.12
293.01
81.71
293.04
121.64
1.59
-0.03
69STUIWES
69STU/WES
199.32
-80.40
(1 x C-(H)J(C» + (1 x Co(H)(C» + (2 x Co(H)(Cd» + (1 x Cr(H)2)
+ (1 x cis (unsat) corr), (J' = 3
Literature - Calculated - Residual
Gas phase
AfRO =
c;
=
So =
IlrS° =
AtG° =
InKe =
Liquid phase
Il fHo =
C; =
So =
AcS
Q
IltG°
InKf
-
=
=
Reference
82.76
81.79
0.97
55FRAIPRO
94.56
324.26
94.90
327.30
-223.69
-0.34
-3.04
69STUIWES
69STU/WES
148.48
-59.90
54.82
152.79
224.67
-326.31
152.11
-61.36
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTJES OF ORGANIC COMPOUNDS
TABLE
7. n-Alkenes (16) -
tnms·l,3·Pentadiene
(1 x C-(H)3(C» + (1 x Ca(H)(C»
(1 x Ca(H)2), (J' = 3
Continued
TABLE
Literature - Calculated = Residual
7. n-Alkenes (32) - Continued
2,3-Pentadiene (Continued)
(2 X C-(H)3(C» + (2 x Ca(H)(C» + (1 x Ca),
+ (2 x Ca(H)(Ct» +
851
(J'
= 18
Literature - Calculated = ResiduaJ
Reference
103.55
152.34
237.32
70MESrrOD
70MESrrOD
70MESrrOD
Reference
Liquid phase
Gas phase
/l,JfO =
c; =
So =
AeS°=
AtG°=
InKr =
~fHo
75.81
103.34
319.66
76.94
102.93
322.24
-228.75
145.14
-58.55
-1.13
0.41
-2.58
55FRNPRO
69STUlWES
69STUIWES
c;
49.55
152.79
224.67
-326.31
146.84
-59.23
=
So =
ArS° =
IlrG°=
InKe
=
=
=
So =
AeS° .,;,
AtG°=
InKe =
101.56
152.20
238.15
-312.83
194.83
-78.59
Allene
(1 x Ca ) + (2 x Co (H)2),
Liquid phase
AcH°=
c;
(J'
1.99
0.14
-0.83
=4
Literature - Calculated = Residual
Reference
191.25
58.99
243.93
36K1S/RUH2
69STU/WES
69STU/WES
Gas phase
AfHo =
c; =
1,4-Pentadiene
(2 x Ca(Hh) + (2 x Ca(H)(C» + (1 x C-(H)2(Cd h),
Literature - Calculated = Residual
(J'
So =
AeSe =
ArGO =
InKr =
=2
195.31
58.62
245.79
-32.57
205.02
-82.70
-4.06
0.37
-1.86
Reference
Gas phase
AfHo =
c; =
So =
AeS° =
106.36
105.02
333.46
106.36
105.01
333.46
-217.53
171.22
-69.07
81.17
146.82
248.86
81.17
146.82
248.86
-302.12
171.25
-69.08
~rG°=
InKe =
0.00
0.00
55FRA/PRO
69STUlWES
69STUlWES
0.00
0.00
0.00
86TRC
70MESrrOD
70MESrrOD
0.01
Liquid phase
AfHo =
c; =
So =
!leS°
=
!lrG° =
InKe =
2,3.Pentadiene
(2 x C-(H)3(C» + (2 x Co.{H)(C» + (1 x Ca ),
CsHs
(J'
Literature - Calculated = Residual
Gas phase
!leHo =
c; =
So =
=
!lrG° =
InKr =
~rS°
133.05
101.25
324.68
130.79
104.80
322.99
-228.00
198.77
-80.18
= 18
Reference
2.26
-3.55
55FRAIPRO
69STUIWES
1.69
69STUlWES
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E. S. DOMALSKI AND E. D. HEARING
852
TABLE 8. s-Alkenes (34)
TABLE 8. s-Alkenes (34) - Continued
C..Ha
l-Metb)'lpropene
(2 x C-(H)3(C» + (1 x Cr(H)2) + (1 x Ca(C)2) +
(2x-cH3 corr (tertiary», a = 18
Literature - calculated =Residual
Gas phase
aJ/o=
c; =
so =
arSo
=
-17.87
89.12
293.59
IltG° =
InKr =
-18.58
87.94
295.29
-249.96
55.94
-22.57
0.71
1.18
-1.70
1.Methyl.l.butene
(3 X C-(H)3(C» + (1 x Ca(H)(C»
(2x-CH3 corr (tertiary», a = 9
LiteratUre - Calculated =Residual
Reference
51PRO/MAR
69STUJWES
69STU/WES
Gas phase
afHo =
C;
=
So =
Il rSo =
Ilpo
-41.00
105.02
338.57
=
InKr =
l-Meth),l-l-butene
(2 x C-(H)3(C» + (1 x Ca(H)2) + (1 x Ccr(C)2) +
(1 xC-(H)2(C)(CcJ»+(1 x-CH.l corr (tertiary», a = 9
CSHIO
Liquid phase
AfHo =
- 68.07
C; =
152.80
So =
251.04
arSo =
Literature - Calculated =Residual
Reference
CSHIO
+ (1 x Ca(C)2) +
Ilpo=
InKf =
Reference
-50.84
111.03
345.90
-335.65
49.24
-19.86
9.84
-6.01
-7.33
49SCOIWAD
69STUJWES
69STUJWES
-76.98
157.26
248.65
-432.90
52.09
-21.01
8.91
-4.46
2.39
79000/SMI
47TOD/OLI
47TOD/OLI
Gas phase
aIr =
c; =
so =
-35.10
111.63
339.53
1lr.S0 =
IltG°
InKr
=
=
Liquid phase
Illr =
- 60.96
C;
157.19
So =
253.97
1lr.S0 =
IltG°
InK,
=
=
-37.20
108.57
339.25
-342.30
64.86
-26.16
2.10
3.06
0.28
-62.22
153.84
254.63
-426.92
65.07
1.26
3.35
-0.66
86TRC
69STUIWES
69STUlWES
2-Methyl-2-pentene
(3 x C-(H)3(C» + (1 x C-(H)2(C)(Cd» + (1 x Ca(H)(C»
(1 x Ccr(C)z) + (2 X -CH3 corr (tertiary», a ::;: 9
Literature - Calculated =Residual
79GOO/SMI
47TOD/OLI
47TOD/OLI
Gas phase
IlrRo
C;
=
So =
IltS°
-66.86
126.61
378.44
=
Il tGo =
InKE =
-26.2"
2-Meth)'l-l-pentene
(2 X C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(H)2(C)(CcJ» +
(1 X Ca(C)2) + (1 x Ccr(H)2) + (1 X -CH3 corr (tertiary»,
C~H12
Liquid phase
Il f Ho =
- 98.53
c;
So =
atS°
0'=9
Literature - Calculated =Residual
=
=
-71.72
131.66
384.10
-433.76
57.61
-23.24
-102.71
186.55
280.32
-537.55
57.56
-23.22
4.86
CJlu
+
Reference
-5.05
-5.66
56CAM/ROS
69STU/WES
69STUlWES
4.18
6OBARIROS
Reference
Ilpo =
InKr =
56CAM/ROS
69STUIWES
69STUIWES
2-Ethyl-l-butene
(2 x C-(H)3(C» + (2 x C-(H)2(C)(CcJ» + (1 x Ca(C)2) +
(1 x Ccr(H)z), 0' = 18
Gas phase
IlJfO
=
C; =
So =
~r.S0
-59.37
135.60
382.17
-
atG°=
InKr =
Liquid phase
4fHo =
- 89.96
C; =
so =
A,so =
A,(r =
InKr =
-57.83
131.46
378.41
-1.54
4.14
3.76
C,Hu
439.45
Literature - Calculated =Residual
73.19
-29.53
-87.95
184.26
-2.01
287.01
-530.86
70.32
-28.37
6OBAR/ROS
Oas phase
AfRO =
C; =
So =
ArS° -
Ilpo
InKf
=
=
-56.02
133.55
376.60
-55.82
129.20
371.69
-0.20
4.35
4.91
Reference
56CAM/ROS
69STU/WES
69STUlWES
-446.18
77.21
-31.15
J. PhYI. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
8. s-Alkenes (34) -
2-Ethyl-t-butene (Continued)
(2 x C-(H)3(C» + (2 x C-(H)Z(C)(Cd»
(1 x Cr(H)z), a == 18
Continued
c;
ArSo
=
A,(JO
=
-85.77
InKf =
Continued
C~12
-1.34
(3 x C-(H)3(C» + (1 x -CH3 corr (tertiary» +
(1 xC-(H)2(C)(~»+(1 X Cr(C)2) + (1 x cis (unsat) corr)+
(1 XCr(H)(C», a = 27
Reference
6OBAR/ROS
Literature - Calculated =Residual
-62.30
126.61
378.44
c; =
So
AcS° =
ArGO =
InKr =
-64.61
123.63
380.03
-437.84
65.93
-26.60
2.31
2.98
-1:59
56CAM/ROS
-95.26
186.55
280.32
-537.55
65.01
-26.22
0.79
6OBAR/ROS
69STU/WES
69STU/WES
Liquid phase
3-Methyl-l-butene
(2x C-(H)3(C)) + (1 x C-{H)(C)z(Cd » +
(2x-CH3 corr (tertiary» + (1 x Co(H)(C»+
(1 x Cr(H)2), a = 9
Literature - Calculated = Residual
Reference
Gas phase
AcHo =
183.13
286.30
-531.57
72.72
-29.33
=
So =
8. s -Alkenes (34) -
cis -3-Methyl-2-pentene
+ (1 x C~C)2) +
Literature - Calculated = Residual
Liquid phase
IltifO =
-87.11
TABLE
853
AcHo =
c;
Reference
- 94.47
=
So
AcS° =
ArGO =
InKr =
Gas phase
=
c; =
AcHo
So =
ArS° ==
A,o° =
InKr
-27.75
118.62
333.46
=
-28.03
119.07
334.56
-346.99
75.43
-30.43
0.28
-0.45
-1.10
86TRC
69STU/WES
69STU/WES
trans -3-Methyl-2-pentene
(3 X C-(H)3(C» + (1 x C-(H)2(C)(Cd » +
(1 X -CH3 corr (tertiary» + (1 x Cr (C)2) +
(1 x Cr(H)(C», a
27
Literature - Calculated = Residual
Reference
Liquid phase
ArHo
C;
=
- 51.60
==
156.06
253.30
So =
AcSo =
A,o° =
InK!
=
-51.80
156.05
253.30
-428.26
75.88
-30.61
0.20
79GOO/SMI
0.01
47TOD/OLI
47TOD/OLI
0.00
Gas phase
AcH o
c;
-63.14
126.61
381.83
=
So =
AeS° =
ArGO =
InKr =
3-Methyl-l-pentene
(2 x C-(H)J(C» + (1 x C-(H)2(C)Z) + (1 x C-(H)(C)2(~» +
(1 x -CH3 corr (tertiary» + (1 x ~H)(C» +
(1 ~ Cr(H)2), a = 9
Literature - Calculated =Residual
CJlll
Reference
-69.46
131.66
374.97
6.32
-5.05
6.86
56CAMIROS
5.97
6OBAR/ROS
69STU/WES
69STU/WES
-442.90
62.59
-25.25
Liquid phase
ArHo =
c;
- 94.56
=
So ;;::
AcS° ;;::
ArGO =
InKr =
-100.53
186.55
280.32
-537.55
59.74
-24.10
Gas phase
=
=
So =
AfS o =
-A.f()O =
InK! =
ArHo
C;
-49.50
142.42
376.81
-46.40
56CAM/ROS
141.Qil
ilQSTlJ/WRS
373.72
-444.14
86.02
-34.70
69STU/WES
3.Methyl-ci~ .3.hexene
C.,H 1-4
(3 X C-(H)3(C» + (1 x -CH3 corr (tertiary» +
(2 x C-(H)2(C)(Cd» + (1 x Cr(H)(C» + (1 x cis (unsat) corr) +
(1 xCr(C)z)
Literature - Calculated = Residual
Liquid phase
~rHo =
-78.16
C; =
=
o
-A.fS =
So
tJ.r.G 0
InKe
-
=
-75.35
186.47
285.68
-532.19
-2.81
6OBAR/ROS
Gas phase
ArHo =
=
c;
-79.41
-85.49
144.26
6.08
Reference
6OCAM/ROS.
83.32
-33.61
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854
E. S. DOMALSKI AND E. D. HEARING
TABLE
8. s-Alkenes (34) -
Continued
3-Metbyl-cis-3-bexene (Continued)
C 7H14
(3x C-(H)3(C»+ (1 X-CH3 corr (tertiary»+
(2xC-(H)2(C)(Cd» +(1 x Cr(H)(C»+ (1 x cis (unsat) corr) +
(1 x Co(Ch)
Literature - Calculated = Residual
TABLE
Literature - Calculated = Residual
5.05
61ROCIROS
So =
dfSo =
!J.,G0=
InKe =
-57.49
133.55
373.34
Liquid phase
AeHo =
-87.03
c;
3-Metbyl-trans -3-hexene
(3 x C-(H)J(C» + (1 x -CH3 corr (tertiary» +
(2 x C-(H)2(C)(~» + (1 x Ca(H)(C» + (1 x Cr(Ch)
=
So =
!J.fSo =
AIGo =
InKe =
Literature - Calculated = Residual
=
c; =
-76.82
-90.34
152.29
13.52
-55.44
134.13
375.34
-442.53
76.50
-30.86
-84.84
188.76
278.99
-538.88
75.83
-30.59
-2.05
-0.58
-2.00
56CAMlROS
69STU/WES
69STU/WES
-2.19
6OBARIROS
6OCAM/ROS
trans -4-Methyl-2-pentene
(3 x C-(H)3(C»+(2x-CH3 corr (tertiary»+
(1 X C-(H)(C)z(Cd» + (2 x Ca(H)(C», (f = 27
Literature - Calculated = ResiduaJ
Liquid phase
drFr =
-112.72
c; =
So =
!J.rS°=
/.).,.G0 =
InKf
=
126.26
215.84
311.99
-642.19
65.21
-26.30
13.54
So
=
=
-51.25
126.48
367.73
!:acSo =
!J.,.G0=
JnKf
=
Liquid phase
drHo =
- 80.04
c; So
=
!J.cS°=
arGo
=
InKr -
-60.29
141.42
142.16
368.28
!J.cS° =
!J.tGo =
370.28
-447.59
73.16
InKf =
-29.51
=
So =
Reference
Gas phase
C;
-61.50
c;
CJlu
4-Methyl-l-pentene
(2x C-(H)3(C»+ (1 x C-(H)(Ch)+ (2 X-CH3 corr (tertiary»+
(1 x C-(H):,!(C)(Cd » + (1 x C-.MH):,!) + (1 x C~(H)(C», (J' = 9
!J.Jl o
-48.45
132.29
-2.80
-5.81
56CAM/ROS
69STU/WES
369.54
-un
69STUlWES
Reference
Liquid phase
/irHo =
- 91.55
Cop
-90.11
!J.rS° ==
188.76
278.99
-538.88
/itG° =
InKf ==
-28.46
So
=
-1.21
-0.74
56CAM/ROS
-2.00
69STU/WES
-1.44
6OBAR/ROS
69STU/WES
70.56
cis -2,2-Dimethyl-3-hexene
-448.32
85.22
-34.38
CaRl6
(4 X C-(H)3(C» + (1 x C-(C)3(Cd») +
(3x-CH3 corr (quaternary» +(1 x C-(H)2(C)(Cd»+
(2 x Ca-(H) (C» I (1 x t-butyl cis corr)
Literature - Calculated == Residual
-77.28
CJl12
61ROCIROS
Gas phase
!J.(Ho
Literature - Calculated = Residual
Reference
Reference
Gas phase
dfHo
C~12
Reference
c; =
-120.99
215.84
311.99
-642.19
70.48
-28.43
Continued
cis -4-Methyl-2-pentene
(3 x C-(Hh(C» + (2 x Ca(H)(C» + (1 x C-(H)(C)2(Cd» +
(2x-CH3 corr (tertiary»+ (1 x cis (unsat) corr), (f = 27
Gas phase
dcHo =
Liquid phase
I1.fHo =
-115.94
c; =
So =
drS° =
df(;o =
InK! =
8. s-Alkenes (34) -
-2.76
Reference
6OBARIROS
176.60
289.15
-528.72
80.36
Gas phase
AfRO =
c;
=
-89.29
-91.59
170.19
2.30
6OCAM/ROS
-32.42
J. Phya. Chem. Raf. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
8. s-A1kenes (34) -
Continued
TABLE
(4xC-(H)3(C»+ (1 x C-(C)3(Cd » +
(3X-cH3 corr (quaterncuy»+(l x C-(H)2(C)(Ci» +
(2 x Co(H)(C» + (1 x t-butyl cis corr)
Liquid phase
!lIfO = -126.44
c; =
So =
!J..cS° =
!It<]0 =
InKe =
-128.97
253.15
313.83
-776.66
102.59
-41.38
2.53
Literature - Calculated = Residual
61 ROC/ROS
CaR.,
trans -2,l-Dimetbyl-3.hexene
(4 x C-(H)3(C» + (1 x C-(C)3(Cd» +
(3 x-CH3 corr (quaternary» + (2 x Ccr(H)(C» +
(1 x C-(H)2(C)(Cd»
Gas phase
!lIfO =
-107.65
c;
Gas phase
!leHo =
c; =
So =
!lcS° =
-69.79
123.60
364.64
=
=
Liquid phase
-102.42
!lfRo =
174.68
c; =
So =
270.20
!1cS°
!J..tG°
=
=
lnKe =
-89.80
133.12
365.30
-452.57
45.13
-18.21
20.01
-9.52
-0.66
56CAN/ROS
69STU/WES
69STU/WES
-120.84
192.36
273.54
-544.33
41.45
-16.72
18.42
-17.68
-3.34
6OBARIROS
55SCO/FIN
55SCO/FIN
Reference
2,4-Dimetbyl-l-pentene
(3 x C-(H)3(C) + (1 X C-(H)(C)3) + (1 x C-(H)2(C)(Cd +
(1 x Ccr(C)2) + (1 x C cr (H)2) + (3 x -CH3 corr (tertiary»
»
-108.83
1.18
6OCAM/ROS
Literature - Calculated = Residual
Liquid phase
!J..rH° = -144.93
c; =
So =
!lfS o =
!It<]0 =
InKf =
-146.45
253.15
313.83
-776.66
85.11
1.52
61ROCIROS
!J..fHo
c;
-34.~3
=
-83.81
-85.15
154.38
1.34
6OCAMIROS
116.98
118.96
211.70
314.04
-640.14
71.90
1.98
61 ROC/ROS
=
Liquid phase
c;
2,3-Dimethyl-l-butene
(3X C-(H)3(C»+ (1 x C-(H)(Ch(Cd »+ (1 x C~C)2)+
(1 x C..(H)2) + (3 x -CH, corr (tertiary». f1 = 27
Literature - Calculated = Residual
CJlu
=
So =
!l,sQ =
!It<]Q
InKr
-29.clO
Reference
2.4..Dimethyl.2-penfen...
so
- 66.36
=
143.47
=
~6~L64
!l,s0 =
!It<]0=
InKf =
-64.73
141.16
~68.86
-1.63
2.31
-3.22
56CAMIROS
69STUlWES
69STUIWES
-449.01
69.14
-27.89
(4 x C-(H)3(C» + (1 x C-(H)(C)2(Cd» +
(4 X-CH3 corr (tertiary» + (1 x Ccr(H)(C» +(1 XCcr(C)2)
IJterature - Calculated = Residual
c;
C,? =
So =
!J..cS =
!J..t<]0 =
Q
loKe -
-93.48
191.15
278.19
-539.68
67.42
-27.20
e,.H,..
Reference
Gas phase
l:1 eHo
Liquid phase
!J..rHo =
- 95.60
Reference
Gas phase
!J..rHo
c;
C7R l ..
170.19
=.
Gas phase
!lIfO =
Reference
Reference
!J..tG°
InKe
Literature - Calculated = Residual
Continued
2,3-Dimethyl-2-butene
(4 x C-(H)3(C» + (2 x CMC)2) +
(4x-CH3 corr (tertiary», (T = 162
cis -2,l-Dimetbyl-3-bexeoe (Continued)
Literature - Calculated = Residual
8. s-A1kenes (34) -
855
-2.12
=
- 88.70
=
-99.25
10.55
6OCAM/ROS
10.88
61ROCIROS
164.25
6OBARIROS
Liquid phase
!lrHo
c;
S"
=
=
=
1:1.$0 ...
!It<]0 =
1nKe
=
-123.09
-133.97
223.86
303.88
-650.30
59.92
-24.17
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
856
TABLE
8. s-Alkenes (34) -
Continued
3,3-Dimethyl-l-butene
(3 x C-(H)3(C» + (1 x C-(C)3(Cd» +
(3x-CH3 corr (quatermuy»+ (1 x Co(H) (C»+
(1 x Cd-(Hh), (J' = 81
TABLE
CJIu
8. s-Alkenes (34) -
Continued
trans -4,4-Dimethyl-2-pentene (Continued)
(4 x C-(H)3(C» + (1 x C-(C)3(Cd» +
(3 X-CH3 corr (quaternary»+(2x Co(H)(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
&cHO =
c;
=
So =
arSo =
Liquid phase
/lrHo =
-121.71
-61.59
126.48
343.76
&tG° =
InK!
=
-55.69
126.47
343.76
-474.10
85.66
-34.56
-5.90
-82.41
191.15
256.47
-561.40
84.97
-34.28
-5.87
0.02
0.01
0.00
56CAM/ROS
69STU/WES
69STU/WES
=
c; =
-
88.28
191.17
256.50
S" =
/leSo =
/ltG" =
InK! =
0.03
6OBARIROS
38KEN/SHO
38KEN/SHO
-120.72
223.86
282.16
-672.02
79.64
-32.13
c;
=
So =
/leS o =
/ltG° =
InK!
Liquid phase
/lrH"
Reference
Reference
=
-0.99
61ROC/ROS
2,3,3-Trimethyl-l-butene
(4 x C-(H)3(C) + (1 x C-(C)3(Cd» +
(3 x -CH3 corr (quaternary» + (1 x Cr(Ch) +
(lx-CH3 corr (tertiary»+(1xCo (H)2)
Literature - Calculated = Residual
Reference
Gas phase
/lfH o =
c;
cis -4,4-Dimethyl-2-pentene
(4 x C-(H)J(C» + (1 x C-(C)3(Cd» +
(3x-CH3 corr (quaternary»+ (2 x Cd-(H) (C)+
(1 X t-butyl cis corr)
Literature - Calculated;;:: Residual
Liquid phase
/lfHo =
-117.70
Reference
Gas phase
/leHo
=
c; =
-72.63
-70.71
149.56
-1.92
6OCAM/ROS
-103.24
223.86
282.16
-672.02
97.12
-39.18
-2.07
61 ROC/ROS
c;
=
- 92.39
148.56
6.91
6OCAM/ROS
c; ;;::
-124.09
226.25
281.36
-672.82
76.51
-30.86
6.39
61 ROC/ROS
So =
/leS°
/ltGo ;;::
InKe =
cis -2,5-Dimethyl-3-hexene
Liquid phase
/lrHo
- 85.48
=
105.31
So
&eS" =
/It<]0 =
InKf =
(4 x C-(H)3(C) + (2 X C-(H)(C)2(Cd» +
(4 x -CH3 corr ( tertiary» + (2 x Co(H)( C» +
(1 x cis (unsat) corr)
Literature - Calculated;;:: Residual
Gas phase
/lfH o
c; =
trans -4,4-Dimethyl-2-pentene
Reference
103.85
187.35
(4 x C-(H)a(C»+ (1 x C-(C)3(Cd »+
(3 x-CH3 corr (quaternary» + (2 x Cr(H)(C»
Literature - Calculated = Residual
Reference
Liquid phase
&tHO =
-151.08
So =
/ltS° =
!:J.t<]0 =
-141.83
255.36
334.22
-756.27
83.65
InKe -
-33.74
C/~
Gas phase
/lrlfO =
c; =
- 88.78
-87.95
149.56
-0.83
6OCAM/ROS
"=
-9.25
73YAT/MCD
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
8. s-Alkenes (34) - Continued
c;
Gas phase
/lfHo = -100.29
-108.70
195.38
=
Liquid phase
/leBo =
-159.28
c;
SO
=
=
-147.10
255.36
c;
-12.18
73YAT/MCD
334.22
S'"
Literature - Calculated = Residual
=
c; =
A,Hg
- 11U.37
5.83
Liquid phase
AJr = -142.42
c; =
So =
A,sD =
AtG°=
InKl =
Reference
-101.47
186.94
1.18
6OCAM/ROS
-140.58
251.99
4.22
61ROC/ROS
342.95
-747.54
82.30
-33.20
3-Methyl-2-ethyl-l-butene
(3 x C-(H)3(C» + (1 X C'--(H)(C)2(Cd»
C,R l4
+
(2 x -CH3 corr (tertiary» + (I X C-(H)z{C){Cd » + (1 x Cd-{C)2) +
(1 x Co(H)z)
Literature - Calculated = Residual
6OCAM/ROS
-152.62
237.04
322.58
-767.91
76.33
-30.79
ArH'"
=
C; =
6.47
3.16
-10.87
61ROC/ROS
36PARffOD2
36PARffOD2
-164.58
258.96
307.05
-783.44
69.00
-27.83
79.54
Reference
So =
=
atG° =
InKr =
22.02
22.16
-83.35
3.ln
6UCAM/ROS
2.97
61ROC/ROS
161.79
C; =
-117.03
220.44
309.86
-644.32
75.07
-30.28
2-Methyl-l,3-butadiene
(1 x C-(Hh(C» + (2 x Cd-{H)z) + (1 x Ca(H)(Ct» +
(1 x Ca(C)(~» + (1 X -CH3 corr (tertiary», (J = 3
CsHa
Literature - Calculated =Residual
Reference
75,73
104.60
315.64
Reference
Gas phase
aeHo =
-126.91
171.65
-
Liquid phase
aeHo = -114.06
Jl.rS°
Literature - Calculated = Residual
c; =
CaRl'
+
Gas phase
-1l6.20
2,4,4-Trimethyl-2-pentene
CaR l6
(5 XC-(H)3(C» + (1 x C-(C)J(Cd» +
(3 X-CH3 corr (quaternary» + (1 x Ca(H)(C» + (1 x Ca(C)z) +
(2x-CH3 corr (tertiary»
Gas phase
/leHo = -104.89
=
Reference
176.56
Liquid phase
arHo = -146.15
C; = 240.20
So =
311.71
AcS°=
atG°=
InKr =
Liquid phase
aeHo = -136.36
/lcS° =
/ltG° =
InKr =
2,4,4-Trimethyl-l-pentene
Call 16
(4x C-(H)3(C» + (1 x C-(C).) + (3 X-CH3 corr (quaternary» +
(1 xC-(Hh(C)(Ct»+(1 xCo(C)2)+(1 X Co (H)2) +
(1 x-CH3 corr (tertiary»
Gas phase
=
c; =
-756.27
78.38
-31.62
/lcS° =
/ltG°=
InKc =
Literature - Calculated =Residual
Reference
Gas phase
AIr =
8. s-Alkenes (34) - Continued
2-Methyl-3-ethyl-l-pentene
(3 X C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(H)(C)2(Cd»
(1 X C.r(C)z) + (1 XC.r(H)z) + (1 X-CH3 corr (tertiary»
trans -2,5-Dimetbyl-3-bexene
(4 x C-(H)3( C» + (2 x C-(H)( C)2(Cd» +
(4x-CH3 corr (tertiary»+ (2 x Ca(H)(C»
Literature - Calculated = Residual
TABLE
857
6OCAM/ROS
61ROC/ROS
C; =
SD
AeSo
at<]°
InKf
=
=
=
=
Liquid phase
ArHo =
48.95
151.08
C; =
So =
228.28
acS D =
,AtG D =
InKc =
73.18
104.60
315.64
-235.35
143.35
-57.83
2.55
0.00
0.00
55FRAlPRO
69STUlWES
69STU/WES
46.31
151.08
227.06
-323.92
142.89
-57.64
2.64
0.00
1.22
36BEK/WOO
70MESrrOD
70MESrrOD
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858
E. S. DOMALSKI AND E. D. HEARING
TABLE 8. s-Alkenes (34) -
Continued
3-Methyl-l,l-butadiene
TABLE 9. Alkynes (28)
CsHs
(2x C-(H)3(C»+ (1 X Co(C)2) + (2x-CH3 corr (tertiary»+
(1 x Cr(H)2) + (1 x C.), ~ = 18
Literature - Calculated = Residual
Acetylene
(2 x C-(H».
0'
=
2
Literature - Calculated = Residual
Reference
228.19
43.93
200.83
39CON/KIS
69STU/WES
69STU/WES
Reference
Gas Phase
Gas phase
llrH°=
c; =
So =
llrSo =
l1,G0=
llrHo
129.08
105.44
319.66
124.09
103.80
321.57
-229.42
192.49
-77.65
4.99
1.64
-1.91
86TRC
69STUJWES
69STU/WES
101.17
152.42
231.79
96.01
154.59
237.35
-313.63
189.52
-76.45
5.16
-2.17
-5.56
69GOO2
70MESrrOD
70MESrrOD
InKr =
c;
=
So =
llrSo =
ll"G° =
InKr
So
=
lleS° =
lltG° =
InKr =
227.00
45.10
198.16
56.11
210.27
-84.82
1.19
-1.17
2.67
Propyne
Liquid phase
llrHo =
=
c; =
=
(1 x C-(H)3(C» + (1 x Ct-(C» + (1 x Ct-(H»,
0'
Literature - Calculated = Residual
Colli.
=3
Reference
Gas Phase
c;
=
So =
lleS° =
lltG°=
InKr =
2,3-Dimethyl-l,3-butadiene
(2 x C-(H)3(C)) + (2 x Co(H)2) + (2 x Ccr(C)(Cd » +
(2x-CH3 corr (tertiary»
Literature - Calculated = Residual
184.93
60.67
248.11
186.34
61.50
246.47
-31.90
195.85
-79.00
-1.41
-0.83
1.64
39CON/KIS
69STU/WES
69STU/WES
Reference
I-Butyne
(1 x C-(H)3(C» + (1 x C-(H)z(C)(C» + (1 x C-(C» +
(1 x Ct-(H». 0' = 3
Gas phase
ll;JO =
c; =
45.10
37.16
129.36
7.94
37DOUGRE
C..",
Literature - Calculated = Residual
Reference
165.23
81.42
290.83
51PRO/MAR
69STU/WES
69STU/WES
Gas Phase
Liquid phase
llrH° =
14.14
Cop
So
A.rso =
ll"G°=
InKr =
AcHo
4.76
182.08
255.14
-432.15
133.61
-53.90
9.38
55CUM/MCL
C;
=
=
So
ll,sQ =
lltG° =
InK! =
166.64
82.47
289.27
-125.41
204.03
-82.30
-1.41
-1.05
1.56
I-Pentyne
CsHs
(1 x C-(H»)(C» + (1 x C-(H)2(Ch) + (1 x C-(H)z(C)(C» +
(1 ~ Ct-(C» + (1 ~ C-t-(H», = 3
(J'
Literature - Calculated =Residual
Reference
Gas Phase
llfHo
=
c; =
sO -
lleS°
=
AIG o =
InKr
=
106.69
329.78
146.01
105.36
328.43
-222.56
212.37
-85.67
1.33
1.35
69STU/WES
69STU/WES
J. PhY8. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
9. Alkynes (28) -
Continued
TABLE
l-Octyne
(1 x C-(H)3(C» + (4 x C-(H)2(Ch) + (1 x C-(Hh(C)(C» +
(1 x C-(C» + (1 x C-(H», CT = 3
Reference
Literature - Calculated = Residual
CsHs
CSH I..
Reference
Gas Phase
Liquid Phase
llJ/o=
116.15
162.84
229.86
-321.12
211.89
-85.48
c; =
So =
IlfSo =
IlrG° =
InKf
Continued
+
I-Pentyne (Continued)
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(Hh(C)(Ct»
(1 x C-(C» + (1 x C-(H», CT = 3
Literature - Calculated = Residual
9. AJkynes (28) -
859
=
c; =
So =
SO.71
173.97
446.64
IlrS° =
IlrG° =
InKc =
I-Hexyne
(1 x C-(H)3(C» + (2 x C-(H)2(C)z) + (1 x C-(Hh(C)(C»
(1 x C-(C» + (1 x C,-(H», C1 = 3
Literature - Calculated = Residual
CJlIO
Liquid Phase
IlcHo =
+
c;
Reference
tlrS°=
IlrG°=
So
84.12
174.03
445.91
-514.01
237.37
-95.75
-3.41
-0.06
0.73
79ROG/DAG
69STU/WES
69STUlWES
38.96
254.10
327.00
-632.92
227.66
-91.84
=
=
InKc =
Gas Phase
c; =
So
=
122.30
128.24
368.74
IlrS° =
IltG° =
lnKf
=
-3.08
-0.01
1.15
79ROG/DAG
69STU/WES
69STU/WES
Literature - Calculated = Residual
90.42
193.26
262.24
-425.05
217.15
-87.60
=
So =
IlrS°=
IlrG°
InK, =
c;
So =
So =
IltS° =
il~o =
InKc =
103.76
104.75
151.08
407.69
151.14
406.75
-416.86
c; =
So =
AeS°~
arGo =
InKr
-0.99
-0.06
0.94
C.,H.,
Reference
Reference
63.49
196.92
485.07
1.24
-0.10
0.53
79ROG/DAG
69STUIWES
69STU/WES
245.71
-99.12
Liquid Phase
IlrHo =
arS° "'"
13.23
284.52
359.38
-736.85
!J.tG° =
InKc =
-93.96
c; =
So =
232.92
79ROG/DAG
69STU/WES
69STU/WES
I-Decyne
(1 x C-(H)3(C» + (6 x C-(H)2(C)2) + (1 x C-(Hh(C)(C» +
(1 x C-(C» + (1 x C-(H», C1 = 3
CloH l 8
229.04
Literature - Calculated = Residual
-92.39
Liquid Phase
llJ/o =
C,HUi
-611.16
InK, =
Literature - Calculated = Residual
c; =
62.25
196.82
485.60
tlrS°=
IlrG°=
I-Heptyne
(1 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(Hh(C)(C» +
(1 x C-(C» + (1 x C,-(H», C1 = 3
Gas Phase
ilfHo =
I-Nonyne
(1 XC-(H)3(C» +(5 x C-(Hh(Ch)+ (1 x C-(H)2(C)(C»+
(1 x C1-(C» + (1 x C,-(H», C1 = 3
Gas Phase
Liquid Phase
IlcHo =
c~
125.38
128.25
367.59
-319.71
220.70
-89.03
Reference
Gas Phase
64.69
223.68
294.62
-528.99
222.41
-89.72
IlcH o =
c;
So =
AeS°
~
IlrG°
InKr
=
41.88
219.70
524.51
42.86
219.81
524.23
-708.31
254.04
-102.48
-0.98
79ROGIDAG
-0.11
0.28
69STU/WES
69STU/WES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
860
TABLE 9. Alkynes (28) -
TABLE 9. Alkynes (28) - Continued
Continued
l-Decyae
(1 x C-(H)J(C» + (6 x C-(H)2(Ch) + (1 x C-(H)2(C)(C»
(1 x C-(C» + (1 x C-(H», a = 3
Literature - Calculated = Residual
C 1eH18
+
2-Butyne (Continued)
(2 x C-(H)3(C» + (2 x C-(C», a = 18
Literature - Calculated =Residual
Reference
118.53
124.14
195.10
50AST/MAS
50AST/MAS
50AST/MAS
Reference
Liquid Phase
ArHo =
Gas Phase '
A,JfO
=
c;
=
InKe
=
So =
!::t."s0 =
A,G°=
41.88
219.70
524.51
42.86
219.81
524.23
-708.31
254.04
-102.48
-0.98
-0.11
0.28
79ROG/DAG
69STU/WES
69STUlWES
-12.50
314.94
391.76
-840.78
238.18
-96.08
c; =
So =
A,so =
!::t.,G0
InK,
=
=
=
So =
A,s° =
A,G°=
InK, =
119.08
124.14
195.10
-219.57
184.55
-74.44
-0.55
0.00
0.00
2-Pentyne
(2 x C-(H)3(C» + (1 x C-(Hh(C)(C» + (2 x C-(C», a = 9
Liquid Phase
!::t.rHo =
C;
CsH
Literature - Calculated =Residual
Reference
128.87
98.70
331.79
69STU/WES
69STU/WES
69STU/WES
Gas Phase
!::t.rHo =
C;
I-Hexadecyne
C1dl30
(1 x C-(H)3(C» + (12 x C-(H)z(C)z) + (1 x C-(H)z(C)(C,» +
(1 x C-(C» + (1 x C-(H», a = 3
Literature - Calculated = Residual
=
So =
A(So =
!::t.,G0=
InKr :;;;
125.98
98.87
331.81
-219.17
191.33
-77.18
2.89
-0.17
-0.02
Reference
Liquid Phase
AeHo
c;
Gas Phase
!::t.,}{o=
C; =
So =
!::t."s0 =
!::t.,(]o=
356.94
758.22
InK, =
-80.92
357.15
759.19
-1291.22
304.06
-122.65
-0.21
-0.97
69STU/WES
69STU/wES
=
!::t.rSo =
!::t.,G0=
InK, =
2-Butyne
(2 x C-(H)3(C» + (2 x C-(C», a
=
3-MethyJ-l-butyne
(2 x C-(H).(C)) + (1 x C-(H)(C).,(C.)) +
(2 x -CH3 corr (tertiary» + (1 x C-(C» + (1 x C-(H», a == 9
-166.88
497.46
586.04
-1464.36
269.72
-108.80
c; =
So =
96.95
154.53
227.46
-323.52
193.41
-78.02
=
So
AlSO
1l,G0=
InKe
Liquid Phase
!::t.,Ho
=
Literature - Calculated = Residual
Reference
AfHo =
136.40
136.40
0.00
c; =
104.fl8
104."8
0.00
318.95
318.96
-232.02
205.58
-82.93
-0.01
69STU/WES
tl<}STIJ/WFS
69STU/WES
Gas Phase
C..H,;
18
Literature - Calculated =Residual
So =
A"s° =
A,G° =
InKc
=
Reference
Gas Phase
llfHo =
C;
So
tJ..s
=
=
0
-
145.14
77.95
283.30
145.68
77.90
283.25
-0.54
0.05
0.05
51PROIMAR
69STU/WES
69STU/WES
-131.43
1l,G0 =
184.86
InKe =
-74.57
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
9. A1kynes (28) -
Continued
TABLE
,L~terature - Calculated
= Residual
»
Literature - Calculated = Residual
Reference
liRo=
So
lifSo
=
=
=
Reference
Gas Phase
Gas Phase
C;
Continued
trans-3-»ecen-l-yne
C.eH.6
(1 x C-(Hh(C» + (4 x C-(Hh(C)2) + (1 x C-(Hh(C)(Cd » +
(1 x Ccr-(H)(C» + (1 x Ca(H)(C, + (1 x C-(Cd» + (1 x Cr-(H»
I-Buten-3-yne
(1 x C-(H» + (1 x C-(~» + (1 x Co(H)(C» +
(1 x Ca(H)2). (1 = 2
I
9. A1kynes (28) -
861
73.18
279.37
litJ°=
InKf =
289.52
73.18
279.38
-4.73
290.93
-117.36
0.00
-0.01
69STU/WES
69STU/WES
153.86
208.46
c; =
Liquid Phase
AcHo
C5H6
(1 x C-(H)3(C» + (1 x Co(H)(C» + (1 x Cr(H)(C» + (1 x Cr-(Cd»
+ . (1 x C-(H»+ (1 x cis (unsat) corr)
cis~3-Penten-l-yne
Literature - Calculated = Residual
=
100.75
96.21
4.54
59SKI/SNE
1-Octen-3-yne
CsIIu
(1 X C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(C» +
(1 x C1-(C»+ (1 x Cr-(Cd + (1 x Ccr-(H)(C»+ (1 XCa(H)2)
»
Literature - Calculated = Residual
Reference
Reference
Gas Phase
Gas Phase
262.11
88.24
c; =
Liquid Phase
liJfO =
226.35
230.13
187.90
156.33
c; =
-3.78
59SKI/SNE
trans -3-Penten-l-yne
(1 x C-(H)3(C» + (1 x Ca(H)(C» + (1 x Co(H)(C» + (1 x
+ (lxC-(H»
Literature - Calculated = Residual
C5~
C-(~»
Liquid Phase
lirHo =
140.71
144.65
-3.94
57FLI/SKI
Literature - Calcu'lated := Residual
Reference
472.79
73.64
250.04
69STU/WES
69STU/WES
69STU/WES
Butadiyne
(2xC,-(H»+(2XC-(C,».
(J
=
2
Reference
Gas Phase
lirHo =
c; =
Gas Phase
lirHo =
c; =
257.26
96.27
Liquid Phase
228.02
I1r/fD =
So
=
litS° =
litJ° =
InKf =
224.86
3.16
468.52
73.64
250.04
96.51
439.75
-177.39
4.27
0.00
O.~
59SKI/SNE
1,5-Hexadiyne
cis-3-Decen-l-yne
(1 x C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)2(C)(Cd» +
(1 x Cr(H)(C» + (1 x cis (unsat) corr) + (1 x Ca(H)(Ct» +
(1 x C-(Cd»+ (1 x C-(H»
Literature - Calculated = Residual
CUJI16
Reference
(2 x C,-(H» + (2 x Ct-(C» + (1 x C-(Hh(C)2)
Literature - Calculated == Residual
Reference
Gas Phase
ArHo
=
416.06
Gas Phase
c; =
Liquid Phase
l1r1fD =
99.50
Liquid Phase
158.71
200.43
101.48
ArHo
-1.98
=
384.09
384.16
-0.07
59SKI/SNE
59SKI/SNE
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E. S. DOMALSKI AND E. D. HEARING
862
TABLE
9. Alkynes (28) -
Continued
TABLE
1,7-Octadiyoe
CaH10
(2 x C-(H» + (2 x C-(C» + (2 x C-(H)z(C)(C» + (2 x C-(H)2(Ch)
Literature - Calculated = Residual
9. Alkynes (28) -
Continued
Cdll0
3,3-Dimethyl-l-butyne
(3 x C-(H)J(C» + (1 x C-(H» + (1 x C-(C» + (1 x C-(C)3(C» +
(3 x -eH3 corr (quaternary»
Reference
Literature-Calculated = Residual
Reference
Gas Phase
aIr
Liquid Phase
ofHo =
78.45
37654
159.26
=
c; =
Liquid Phase
afHo =
334.72
327.52
c; =
252.72
0.0°=
InKr =
293.12
-405.65
448.47
-180.91
So =
OfSo =
7.20
57FLI/SKI
78.45
0.00
3,3-Dimethylpenta-l,4-diyne
C7Ha
(2 x C-(H)3(C» + (2 x C-(H» + (2 x C-(C» + (1 x C-(C)2(C)2)
Literature-Calculated = Residual
Liquid Phase
orH o =
348.69
3,9-Dodec:adiyne
(2 x C-(H)3(C» + (4 x C-(H)2(C)(C» + (4 x C-(C» +
(2 x C-(H)2(C)2)
Literature - Calculated = Residual
348.69
0.00
3,3,6,6,-TetramethyJocta-l, 7-djyne
Reference
234.00
Liquid Phase
ll.fHo =
196.61
So
77KUP/SHI
CUBI.
(4 X C-(H)3(C» + (2 x C-(H)2(C)2) + (2 x C.-(H» + (2 x C-(C» +
(2XC-(C)3(C»+(4x-eH3 corr (quaternary»
Reference
255.82
c; =
C~
Reference
CU H18
Literature-Calculated = Residual
Gas Phase
ll.fH o =
77KUP/SHI
=
=
Il.rS° =
ll.r<:;o =
InK =
f
193.40
357.72
417.80
-826.22
439.74
-177.39
Liquid Phase
orHo =
211.08
3.21
209.44
1.64
77KUP/SHI
57FLI/SKI
2.2.7,7-T~tramE'thylocta-:J7~-diyne
CuRle
(6 X C-(H)3(C» + (2 x C-(C)3(C» + (2 x C.-(C»
(6x-cH3 corr (quaternary»
Literature-Calculated = Residual
+ (2 x C-(c.» +
Reference
Liquid Phase
~.7-1lndH".diY"'"
CURlS
AJlo
=
157.56
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(Hh(C)(C» +
(2 x C-(C» + (2 x Ct-(C»
Solid Phase
Literature - Calculated = Residual
Reference
AfRO =
156.10
156.10
0.00
77KUP/SHI
Gas Phase
c;
=
Liquid Phase
ll.fHo =
180.29
265.28
239.94
181.50
-1.21
57FLI/SKI
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 10. Aromatic CH-01 (42) -
TABLE 10. Aromatic CH-Ol (42)
Benzene
(6 x CB-(H)(CB)2),
(J'
=
863
Continued
C.H10
l,2-Dimethylbenzene
(2 x C-(H)3(C» + (4 x CB-(H)(CB)2) + (2 x C B-(C)(CB)2) +
(1 xortho corr), CT = 18
12
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Reference
19.08
133.26
352.75
Gas phase
dJr =
c;
=
So =
drSo =
82.80
81.67
269.20
dtG° =
InKr =
82.86
81.66
269.20
-156.95
129.66
-52.30
-0.06
0.01
0.00
48.96
136.08
173.22
-252.93
124.37
-50.17
-0.01
-0.02
0.04
39.18
120.78
136.50
-289.65
125.54
-50.64
-0.10
470SB/GIN
69STU/WES
69STU/WES
Gas phase
dfRo =
c;
=
So
Il.rS°
=
=
dtG°=
InKr =
19.26
131.80
350.13
-348.65
123.21
-49.70
-0.18
1.46
2.62
470SB/GIN
69STU/WES
69STU/WES
-21.00
187.38
243.08
-455.69
114.87
-46.34
-3.35
0.44
45PRO/GIL
43PIT/SCO
Liquid phase
dJr =
c;
=
So =
flrSo =
48.95
136.06
173.26
dtG°=
InKr =
Solid phase
fllRo =
39.08
c; =
So
drS"
=
=
dtG° =
InKr =
69GOO/SMI
480LI/EAT
480LI/EAT
Liquid phase
flfRo =
-24.35
c; =
187.82
So =
246.02
flrS° =
fltG°=
loKe =
l,3-Dimethylbenzene
(2 x C-(H)3(C» + (4 x Cs-(H)(CB)z) + (2 x C B-(C)(CB)2) +
(1 x meta carr), C1 = 18
Literature - Calculated = Residual
C,Hs
(1)£ C-(H),(C» + (5)£ Cn-(H)(Cn )2) + (1)( Cn-(C)(Cn )2),
Literature - Calculated = Residual
0'
=6
Reference
Gas phase
IlrRo
c; =
So =
drS°=
so
=
drSo =
dtG° =
50.00
103.64
50.43
103.53
-0.43
0.11
470SB/GIN
32066
31836
2.30
69STU/WES
69STU/WES
-244.10
123.21
-49.70
InKe =
12.35
-0.34
69GOO/SMI
157.23
159.98
-2.75
62SCO/GUT
220.96
208.15
-354.31
117.99
12.81
62SCO/GUT
drS" =
Il f(r =
InK, -
47.60
c; So =
Reference
17.32
17.37
-0.05
126.11
1.46
69STU/WES
357.69
352.63
-346.15
120.57
5.06
69STU/WES
470SB/GIN
-4864
Liquid phase
AfRO =
-25.36
c; =
183.18
So =
253.80
drS° =
.t1tG° =
InKr
Liquid phase
Il rRo =
12.01
C.H 10
127.57
dtG° =
InKr =
c; =
43PIT/SCO
480LI/EAT
Toluene
Gas phase
drR"
2.94
-24.26
-1.10
4SPRO/GIL
183.88
243.08
-455.69
-0.70
10.72
43PIT/SCO
43PIT/SCO
111.61
-45.02
1,4-Dimethylbenzene
(2 X C-(H)3(C»+ (4 x Cg-(H)(CBh) + (2x CB-(C)(CBh),
Literature
Calculated - Residual
(J'
C.H1o
= 18
Reference
Gas phase
aIR" -
c;
=
So =
IlcSo
=
Af<r
InKf =
18.03
18.00
0.03
470SD/OIN
126.86
352.42
125.40
352.63
-346.15
1.46
69STU/WES
69STUlWES
-0.21
121.20
-48.89
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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864
E. S. DOMAlSKI AND E. D. HEARING
TABLE to. Aromatic CH-Ol (42) -
TABLE 10. Aromatic CH·01 (42) - Continued
1,4-Dimethylbenzene
(2xC-(H)3(C»+(4xCu-{H)(CB)2)+(2xCB-(C)(CB)2),
Literature - Calculated = Residual
CsH10
IJ'
= 18
Continued
c,Hu
1,3,5-Trimethylbenzene
(3 x C-(H)3(C» + (3 x Cr(H)(CB)z) + (3 x CB-(C)(CB)2) +
(3 x meta corr), 0' = 162
Reference
Literature - Calculated = Residual
Reference
Liquid phase
~fHo
= ,. ,- 24.35
c; =
183.76
243.51
So =
~!So
=
~"G0=
InK! =
-24.26
183.88
243.08
-455.69
111.61
-45.02
-0.09
-0.12
0.43
45PRO/GIL
43PIT/SCO
43PIT/SCO
Gas phase
~fHo
-15.94
150.25
385.30
-16.32
149.40
377.76
-457.33
120.03
-48.42
0.38
0.85
7.54
470SB/GIN
69STU/WES
69STU/WES
- 63.43
-60.87
207.78
-2.56
1.75
-4.46
45JOHIPRO
55TAY/KIL
=
c; =
So =
IltS° =
~"G0=
InKf
1,l,3-Trimethylbenzene
(3 x C-(H)3(C» + (3 x Cg-(H)(CB)2) + (3 x CS-(C)(CB)2) +
(2xortho corr)+(1 x meta corr),O' = 54
C,H u
Liquid phase
~rHo
=
C;
$'"
Literature - Calculated =Residual
=
209.53
=
273.55
IltS° =
Reference
1l"G0=
InKe
Gas phase
~rHo =
-9.46
154.18
c; =
SO =
384.84
-12.54
160.78
381.89
ArS" =
-4.53.19
IlIG o =
InKe =
122.58
-49.45
3.08
-6.60
2.95
470SB/GIN
69STU/WES
69STU/WES
278.01
55TAY/KIL
-557.08
105.22
-42.45
=
1,2,3,4-Tetramethylbenzene
(4 x C-(H)3(C»
+ (2 x CB-(H)(CB)2) + (4 x CB-(C)(CB)2) +
(3xortho corr)+(2xmeta corr),
0'
C1eH.oI
= 162
Literature - Calculated = Residual
Reference
Liquid phase
Il rHo
C;
So
IltS
IltG D
D
InKI
=
- 58.53
=
216.44
267.94
=
=
=
=
-54.35
214.78
278.01
-557.08
111.74
-45.08
-4.18
1.66
-10.07
45JOHIPRO
55TAY/JOH
55TAY/JOH
Gas phase
~eHo
=
C; =
So
~tS°
1l"G0
=
=
-41.92
189.58
416.52
Literature - Calculated =Residual
C,H u
Liquid phase
Il rHo =
- 90.21
C; =
235.98
So =
290.79
IltS° =
Reference
1l"G0=
JnKe =
Gas phase
~rHo =
C; =
So
IlrS o
=
=
-13.85
154.01
395.76
~"G0=
InKr =
-13.80
154.38
390.16
-444.93
118.86
-47.95
-0.05
-0.37
5.60
470SB/GIN
69STU/WES
69STU/WES
2.42
-0.18
2.86
69STU/WES
69STU/WES
69STU/WES
-2.51
-6.20
-22.15
75 GOO
31HUF/PAR
31HUR/PAR
-49.19
InKe =
1,2,4-Trimethylbenzene
(3 x C-(Hh(C» + (3 x Cs-(H) (CB)2) + (3 x Cs-(C)(CB)2) +
(1 xortho corr)+(1 xmeta corr), 0'
27
-44.34
189.76
413.66
-557.74
121.95
-87.70
242.18
312.94
-658.46
108.62
-43.82
1,2,3,5-Tetramethylbenzene
(4 x C-(H)3(C» +(2x Cs-(H)(CBh) + (4 x Cr(C)(CBh)+
(2xortho corr)+ (2 x meta corr), 0' = 162
Literature - Calculated = Residual
Reference
Liquid phase
Il(Ho
=
C; =
So =
~fSO
=
1l"G0
InKr =
-61.80
214.97
283.38
-57.61
211.28
278.01
-557.08
108.48
-43.76
-4.19
3.69
5.37
45JOH/PRO
57PUT/KIL
57PUT/KIL
Gas phase
AfRO
=
c; =
SO =
IltS° =
1l"G0 =
InKe =
--
-44.81
185.73
422.54
-45.60
183.36
416.16
-555.24
119.94
-48.38
0.79
2.37
6.38·
69STU/WES
69STU/wES
69STUIWES
-------
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 10. Aromatic CH-Q1 (42) -
1,2,3,5-Tetramethylbenzene (Continued)
(4 X C-(H)J(C» + (2 x Cg-(H)(CS)2) + (4 x CB-(C)(CS)z)+
(2xorlho corr) + (2 x meta corr), C1 = 162
p~erature -
TABLE 10. Aromatic CH-Ol (42) -
Continued
C loH l4
Calculated = Residual
Reference
75000
31HUF/PAR
31 HUF/PAR
Liquid phase
4rH° =
- 96.36
-90.96
=
240.16
310.03
238.68
312.94
-658.46
105.36
-42.50
C;
So
=
4,s° =
4.<1° =
InK,
=
-5.40
1.48
-2.91
865
Continued
Pentamethylbenzene (Continued)
(5 X C-(H)3(C» + (1 x Cs-(H)(CS)2) + (5 x Cs-(C)(Cs)z) +
(4 x ortho corr) + (4 x meta corr), (1 = 486
Literature - Calculated = Residual
Liquid phase
4fBo =
- 122.97
C; =:
So
=
4,s° =
4.<1°=
InKr
=
CUHI ..
Reference
-121.05
269.58
347.87
-759.84
105.50
-42.56
-1.92
33FER(fHO
-129.67
241.08
278.70
-829.01
117.50
-47.40
-3.97
29.21
15.44
64BON/COL
44EIB
31HUF/PAR
Solid phase
1,2,4,5-Tetramethylbenzene
(4 x C-(H)3(C» + (2 x Ca-{H)(CS)2) + (4 x Cs -(C)(CS)2) +
(2 x ortho corr) + (2 x meta corr), C1 = 324
Literature - Calculated = Residual
CloH 14
4cHo
=
C; =
So =
Reference
-133.64
270.29
294.14
4,s° =
4.<1° =
InKr =
Gas phase
4r/r =
C; =
So =
-45.27
186.52
418.53
4 1So =
4.<1°=
InKr
=
-45.60
183.36
410.40
-561.00
121.66
-49.08
0.33
3.16
8.13
-90.96
-8.03
69STUlWES
69STU/WES
69STUlWES
Literature - Calculated = Residual
=
C; =
So =
4,s° =
- 98.99
So
4,s°
=
=
=
=
-86.82
248.61
452.37
A~o=
105.36
-104.30
217.02
250.26
-721.14
110.71
-44.66
=
C; =
-42.50
Solid phase
4fHo = -119.87
C; = 220.08
So =
245.60
4 rSo =
InKr
4rB o
75000
238.68
312.94
-658.46
A,G°=
InKr =
4.<1°
CUBII
Reference
Gas phase
Liquid phase
4rH°
Hexamethylbenzene
(6 X C-(H)3(C» + (6 x Cs-(C)(Cs)z) + (6 x ortho corr) +
(5 x meta corr), (1 = 8748
InKl
-15.57
3.06
-4.66
75GOO
44EIB
31HUF/PAR
=
Liquid phase
4 rHo = -139.14
c; =
So =
4,s° =
4.<1°=
InKc =
-107.31
254.83
459.79
-784.23
126.51
-51.03
20.49
-6.22
-7.42
67FRAlAST
-151.14
300.48
382.80
-861.22
105.63
-42.61
12.00
32SPA!I'H0
-157.04
265.14
307.14
-936.88
122.29
-49.33
-4.50
-19.50
-0.83
64BON/COL
65FRAlAST
65FRAIAST
69STUIWES
69STUlWES
Solid phase
Pentamethylbenzene
(5 X C-(H)3(C» + (1 x Cs-(H)(Cs)z) + (5 x CS-(C)(CB)2) +
(4 x ortho corr)+(4xmela corr), C1 = 486
Literature - Calculated = Residual
CnHUi
Reference
ArHo
=
c; =
So =
A,s° =
4.<1°=
InKc =
-161.54
245.64
306.31
Gas phase
4,H°=
C; =
So =
4,s° =
4.<1° =
InKf
=
-74.48
216.48
443.88
-76.77
219.45
445.42
-662.28
120.69
-48.69
2.29
-2.97
-1.54
69STU/WES
69STU/wES
69STU/WES
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E. S. DOMALSKI AND E. D. HEARING
866
TABLE 10. Aromatic CH-01 (42) -
TABLE 10. Aromatic CH-01 (42) -
Continued
CaIIIO
Etbylbenzene
(1 X C-(H)3(C» + (1 X C-(H)2(C)(CB» + (1 X Cg-(C)(CBh) +
(5 X Cs-(H)(CB)2), 0' = 6
Literature - Calculated =Residual
c;
so
=
=
=
Butylbenzene (Continued)
(1 X C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(CB»
(1 X CB-(C)(CB)2) + (5 x Cg-(H)(CB)z), 0' = 6
Literature - Calculated = Residual
Reference
+
C 1olil4
Reference
Liquid phase
Gas phase
aJfO
Continued
29.92
128.41
360.45
arS° =
atO° =
InKe =
Liquid phase
afHo =
-12.34
C; =
185.81
So =
arSo =
atO°=
InKf =
255.01
29.09
129.14
360.95
-337.82
129.81
-52.37
0.83
-0.73
-0.50
470SB/GIN
69STU/WES
69STU/WES
-12.46
182.88
255.55
-443.22
119.69
-48.28
0.12
2.93
-0.54
45PRO/GIL
44GUT/SPI
44GUT/SPI
afHo =
- 63.85
C; =
243.34
321.21
So =
arS° =
atO°
InK! =
-63.92
243.72
320.31
-651.09
130.20
-52.52
0.07
-0.38
0.90
46PRO/JOH
65MES{fOD
65MESrrOD
Pentylbenzene
(1 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(H)2(C)(CB» +
(1 X CR-(C)(CR)") + (5 X CR-(H)(CR)"). 0' = 6
Literature - Calculated = Residual
CuB
I'
Reference
Gas phase
arHo
C9 Hll
Propylbenzene
(1 )( C-(H)3(C» + (1 )( C-(H)2(C.h) + (1 )( C.-(H)2(C)(C.S » +
(1 x CB-(C)(CB)2) + (5 x CB-(H)(CB)2),
0'
=6
Literature - Calculated =Residual
Reference
Gas phase
afHo
C;
7.91
152.34
=
So =
afSo =
atOll =
400.66
8.46
152.03
400.11
-434.97
138.15
-0.55
0.31
0.55
470SB/GIN
69STU/WES
69STU/WES
-55.73
InK, -
-34.43
197.99
c;
So -_
arS° =
47R.Q4
1.63
0.18
69STU/WES
69STU/WES
47R.4~
0.51
tlQ~TIJ/WF.S
-629.28
154.82
-62.45
atO°InK! =
Liquid phase
aeH o =
c;
-32.80
197.81
-89.65
274.14
352.69
-755.02
135.46
-54.64
=
So =
arS° =
atGo =
InKc -
Liquid phase
ArlI°
C;
~
- 38.33
-38.19
-0.11
15PRQ/GIL
=
214.72
287.78
213.30
287.93
-547.16
124.94
-50.40
1.42
-0.15
65MESrrOD
65MESrrOD
So ;::;:
afSo =
atO°=
InKf =
Hexylbenzene
CuHle
(1 X C-(H)3(C» +(4 X C-(H)2(C)2) + (1 X C-(H)z(C)(CB» +
(1 x CB-(C)(CB)2) + (5 x CB-(H)(CBh), 0' = 6
Literature - Calculated =Residual
Reference
Gas phase
~flIo
Butylbenzene
C 1oH l 4
(1 x C-(H)3(C» + (2 X C-(H)2(C)z) + (1 x C-(H)z(C)(CB» +
(1 x CB-(C)(CB)2) + (5 x CB-(H)(CB)2), 0' = 6
...
C;
So _
-55.02
220.87
517.90
arS° =
At<]'"
Literature - Calculated = Residual
Reference
Gas phase
=
C; =
So =
drHo
=
atOll =
AtS
G
InKr
=
InKc =
-53.43
220.70
517.59
-726.43
163.1'
-65.82
1.59
69STU/WES
0.17
0.31
69STU/WES
69STU/WES
Liquid phase
-13.05
175.10
439.49
-12.17
174.92
439.27
-0.88
0.18
0.22
-.532.12
146.48
-59.09
46PRO/JOH
69STU/WES
69STUlWES
arH o =
c;
=
So =
At,S"
=
arGo =
InKr =
-115.38
304.56
385.07
-8.58.9.5
140.72
-56.76
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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867
ESTIMATION OF THERMODYNAMICPROPERl:IES OF ORGANIC COMPOUNDS
TABLE
10. Aromatic CH-01 (42) -
Continued
Heptylbenzene
(1 x C-(Hh(C» + (5 x C-(H)2(C)z) + (1 x C-(H)2(C)(CB »
(1 x C,,(C)(CBh) + (5 x CB-(H)(CB)2), (1' = 6
Literature - Calculated = Residual
Gas phase
/lIBo =
c; =
So =
!leSo =
IltG°=
InKe =
-75.65
243.72
556.85
-74.06
243.59
556.75
-823.58
171.49
-69.18
-1.59
0.13
0.10
TABLE
C13H lO
+
Continued
Nonylbenzene (Continued)
(1 x C-(Hh(C» + (7 x C-(H)2(C)z) + (1 x C-(H)2(C)(CB»
(1 x CB-(C)(CB)2) + (5 x C B-(H)(CB)2), C1 = 6
Literature - Calculated = Residual
Reference
69STU/WES
69STU/WES
69STU/WES "
10. Aromatic CH-Ol (42) -
LiqUid phase
o
/lIB =
c; =
C15H14
+
Reference
-192.57
395.82
482.21
-1170.74
156.49
-63.13
So =
IlrS° =
IltG° =
InKe =
Liquid phase
lleBo
=
.SO =
lleS o =
IltG°=
InK,
Decylbenzene
(1 x C-(H)3(C» + (8 x C-(H)2(C)2) + (1 x C-(H)2(C)(CB»
(1 x C B-(C)(CB )2) + (5 x CB-(H)(CBh), (1' = 6
-141.11
334.98
417.45
-962.88
145.97
-58.88
c; =
=
Literature - Calculated = Residual
Octylbenzene
(1 x C-(Hh(C» + (6 x C-(Hh(C)2) + (1 x C-(H)2(C)(CB»
(1 x CB-(C)(CBh) + (5 x C B-(H)(CB)2), (1' = 6
Literature - Calculated = Residual
C ...H 11
+
IlrS° =
Reference
=
c; =
So =
lleSo =
Il~o =
InKe =
/l,(;o
=
InKe
=
-135.95
312.26
674.23
-1115.03
196.50
-79.27
-1.54
0.08
-0.52
Reference
69STU/WES
69STU/wES
69STU/wES
Liquid phase
Gas phase
IlIH o
Gas phase
/leHo =
-137.49
C; =
312.34
So =
673.71
C.~Ui
+
-96.23
266.60
595.80
-94.69
266.48
595.91
-920.73
179.83
-72.54
-1.54
0.12
-0.11
69STU/WES
69STU/WES
69STU/WES
lleHo
c;
=
-218.30
426.24
514.59
-1274.67
161.74
-65.25
=
SO =
IlrS° =
Il~o =
JnKe =
Liquid phase
Il,JfO
c;
=
-166.84
365.40
449.83
-1066.81
151.23
-61.01
=
So =
ll eSo =
Il~o
=
InK, =
Undecylbenzene
(1 X C-(H)3(C» + (9 x C-(H)2(C)2) + (1 x C-(H)Z(C)(CB»
(1 x C B-(C)(CB)2) + (5 x CB-(H)(CBh), (1' = 6
Literature - Calculated = Residual
Gas phase
AeHo
Nonylbenzene
(1 x C-(H)3(C» + (7 x C-(Hh(Ch) + (1 x C-(Hh(C)(CB»
(1 x C B-(C)(CB)2) + (5 x C B-(H)(CB)2), (1' = 6
Literature - Calculated = Residual
C15H14
+
Reference
Gas phase
il.eB o =
C;
So
IlrS°
=
=
=
=
JoKe =
·Il~o
=
C; =
- 158.07
So =
IlrS° =
AtG° =
InKf
=
335.22
712.62
-156.58
335.15
713.39
-1212.18
204.83
-82.63
-1.49
0.07
-0.77
+
C 1,H18
Reference
69STU/WES
69STU/WES
69STUlWES
Liquid phase
-116.86
289.45
634.75
-115.32
289.37
635.07
-1017.88
188.16
-75.90
-1.54
0.08
-0.32
69STU/WES
69STU/WES
69STU/WES
AeHo =
C; =
So =
IlrS° =
Il~o =
InKe =
-244.03
456.66
546.97
-1378.60
167.00
-67.37
J. PhV8. Chem. Ref. Data. Vol. 22. NO.4. 1993
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868
E. S. DOMALSKI AND E. D. HEARING
TABLE
10. Aromatic CH-01 (42) - Continued
Gas phase
AfHo =
-178.70
C; = 358.07
So =
751.57
I1fSo =
I1tG°=
InKf
=
10. Aromatic CH-Ol (42) - Continued
»
t-Methyl-3-ethylbenzene (Continued)
(2 x C-(H)3(C» + (1 X C-(H)z(C)(CB + (2 x Cu-{C)(CB)z) +
(4XCB-(H)(CB)z)+(1xmeta corr), CJ' = 9
Rcfcacncc
LitcTatuTc - Calculated - Re3idual
Dodecylbenzene
C laHlO
(1 X C-(H)3(C» + (10 X C-(H)z(C)z) + (1 X C-(H)2(C)(CB +
(1 X Cu-(C)(CB)2) + (5 X Cu-{H)(CB)2), CJ' = 6
Litc::rciturc: - Calculatc::u .... Rc::~iuual
TABLE
»
~Hll
RefeTence
Liquid phase
-177.21
358.04
752.55
-1309.33
213.17
-1.49
0.03
-0.98
69STU/WES
69STU/WES
69STU/WES
-85.99
ArHo =
- 48.70
c; =
So =
AeS o =
AtG°=
InKr =
-49.07
206.78
290.48
-544.61
113.30
-45.71
0.37
45JOH/PRO
Liquid phase
I1 tHo =
c;
So
I1fS o
-269.76
487.08
579.35
-1482.54
172.26
-69.49
=
=
=
I1tG°=
InKt
=
I-Methyl-4-ethylbenzene
(2 X C-(H)3(C» + (1 x C-(H)z(C)(CB» + (2 x CB-(C) (CB)z) +
(4 x CB-(H)(CBh), CJ' = 18
~H12
Literature - Calculated =Residual
Reference
-3.26
151.54
398.90
3.68
69STU/WES
69STUlWES
69STUIWES
-0.72
45JOHIPRO
Gas phase
AeHo
I-Methyl-2-ethylbenzene
C,Hll
(2 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (2 X Cs-(C)(CB)z) +
(4 X CB-(H)(CB)2) + (1 xortho ·corr), CJ' = 9
Literature - Calculated = Residual
Reference
C;
So
11,s°
=
1.21
157.90
399.24
=
=
=
I1tG°=
InKc
A,s° =
A,G°=
-3.34
151.01
395.22
-439.87
127.81
InKc =
-51.56
0.08
0.53
Liquid phase
Gas phase
AfHo
=
=
SO =
c;
=
-2.08
157.41
398.48
-436.60
128.09
-51.67
3.29
0.49
0.76
-45.81
210.28
290.48
-544.61
116.56
-47.02
-0.59
69STU/WES
69STUlWES
69STUlWES
I1tHO
=
-49.79
c; =
So =
AeS° =
A,G° =
InK, =
-49.07
206.78
290.48
-544.61
113.30
-45.71
Liquid phase
=
c; =
So =
A,s° =
I1JIo
- 46.40
Af(r =
InK,
=
45JOHJPRO
I-Methyl-2-propylbenzene
(2 x C-(H)3(C» + (1 x C-(H)z(C)2) + (1 x C-(H)2(C)(CB» +
(2 x CS-(C)(CB)Z) + (4 x CB-(H)(CB)2) + (1 xortho corr)
Literature - Calculated = Residual
Cu.l1.4
Reference
Gas phase
=
c; =
-22.71
180.30
I1JIo
I-Methyl-3-ethylbenzene
C,Hll
(2x C-(H)3(C»+ (1 X C-(H)2(C)(CB»+ (2 X Cs-(C) (CB)z) +
(4xCu-(H)(CB)2)+(lxmeta corr) , CJ' = 9
Liquid pha!Ole
Literature - Calculated =Residual
Reference
So =
ArS° AtG°=
InK, =
-1.92
152.21
404.17
-3.97
151.72
400.98
2.05
0.49
3.19
=
C; =
Gas phase
AJIo=
Cop --
ArHo
69STUlWES
69STUlWES
So =
A,sQ =
AtG°=
InKf =
-72.47
-71.54
240.70
322.86
-648.54
121.82
-49.14
-0.93
73GOO
69STUlWES
-434.10
125.46
-50.61
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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869
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
10. Aromatic CH-01 (42) -
Continued
I-Methyl-3-propylbenzene
(2 x C-(H)3(C» + (1 x C-(Hh(Ch) + (1 x C-(H)2(C)(CB» +
(2x Cs-{C)(CB)2)+ (4x Cs-{H)(CB)2) +(1 x meta corr)
Literature - Calculated = Residual
TABLE
C uJI 14
10. Aromatic CH-01 (42) -
Continued
I-Methyl-3-isopropylbenzene
(3 x C-(Hh(C» + (1 x C-(H)(C)2(CB» +
(2 X -CH3 COIT (tertiary» + (2 x Cs-{C)(CB)2) +
(4xCB-(H)(CB)2)+(1 x meta COIT)
Reference
Literature - Calculated = Residual
Reference
Gas phase;
!lJfO
=
Gas phase
!leH o =
-24.60
174.61
c; =
Liquid phase
-76.23
!lcH°=
c; =
so =
D.rS o =
IltG°=
InKr =
-74.80
237.20
-1.43
Liquid phase
!leHo =
-78.62
CDP So =
!lrS o =
!ltG° =
InKe =
73GOO
322.86
-648.54
118.56
-47.83
I-Methyl-4-propylbenzene
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(H)2(C)(CB» +
(2 x CB-(C)(CB)2) + (4 x Cr(H)(CB)2)
Literature - Calculated = Residual
Gas phase
!lrHo =
Reference
c; =
So =
!lrS o =
-74.80
237.20
322.86
-648.54
~
-33.30
c; =
173.58
fI.rlfD
-0.26
73GOO
Liquid phase
IlrH o =
- 78.03
c; = 236.40
So =
306.69
D
118.56
fI.tS
-47.83
!ljGo
InKr
I-Methyl-2-isopropylbenzene
(3 x C-(H)3(C»+ (1 x C-(H)(C)2(CB»+
(2 x -CH3 COIT (tertiary» + (2 x CS-(C)(CB)2) +
(4 x Cs-{H)(CB)2) + (1 x ortho corr)
Literature - Calculated = Residual
c; =
Liquid phase
!lrlfO =
- 73.30
4.02
-1.46
-5.79
73GOO
31HUF/PAR
31 HUF/PAR
114.41
-46.15
=
Literature - Calculated =Residual
Reference
Gas phase
IlrHo =
73GOO
Liquid phase
!lrHD =
- 80.50
241.36
c; =
So =
312.48
-658.92
117.67
-47.47
IlrS o =
IltG° =
InKr =
So =
Reference
-33.88
186.39
c; =
5.49
-82.05
237.86
312.48
-658.92
-
=
c; =
D.,s0=
IltG° =
loKr =
Reference
3-Ethyl-l,2-dimethylbenzene
C1eH14
(3 X C-(H)3(C» + (1 x C-(H)z(C)(CB» + (3 x Cs-{C)(CB)2) +
(3 x Cs-(H)(CB)2) + (2 x ortho COIT) + (1 x meta corr)
-32.04
179.98
-78.79
312.48
-658.92
114.41
. -46.15
(3 x C-(H)3( C» + (1 x C-(H)( C)2(CD» +
(2x-CH3 corr (tertiary»+(2xCB-(C)(CBh)+
(4 x CB-(H)(CB)2)
Literature - Calculated = Residual
=
Gas phase
!lrHo =
73GOO
l-Methyl-4-ilmpropylben;,.ene
6rG"=
InKf
3.43
237.86
Gas phase
173.90
Liquid phase
IlrHo =
-75.06
-82.05
C UJI14
-23.97
C; =
-33.93
174.29
c; =
-79.16
-1.34
75GOO
237.68
325.41
-645.99
113.44
-45.76
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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870
E. S. DOMALSKI AND E. D. HEARING
TABLE
10. Aromatic CH-Ol (42) -
Continued
TABLE
4-Etbyl-l,l-dimetbylbenzene
C l oHI4
(3 X C-(H)3(C» + (1 x C-(H)2(C)(CB» + (3 X CB-(C)(CBh) +
(3xCs-{H)(CB)2)+(lxortho corr) + (1 x meta corr)
Literature - Calculated = Residual
-35.14
c; =
179.99
Liquid phase
-86.02
AIr =
c; =
So =
-82.42
234.18
325.41
=
-645.99
=
110.18
-44.45
=
ArB'"
-3.60
So
-85.68
230.68
325.41
AcS"
-645.99
=
=
A~:;o =
InKr =
eloH I4
-2.10
75GOO
106.92
-43.13
2-Etbyl-l,4-dimethylbenzene
CIeRI..
(3 x C-(Hh(C» + (1 x C-(H)z(C)(CB» + (3 x CS-(C)(CB)2) +
(3 x CB-(H)(Cs )2) + (1 x ortho corr) + (1 X meta corr)
Literature - Calculated = Residual
Reference
Reference
Gas phase
=
11(H o =
-33.88
186.39
c; =
Liquid phase
-80.12
11c1r =
c; =
So =
ArSo =
ArGO =
=
-79.16
237.68
325.41
-645.99
113.44
-0.96
75GOO
Liquid phase
-84.10
AIr =
=
=
Reference
Literature - Calculated = Residual
c; =
75000
-2.39
75GOO
l,2-Diethylbenzene
CleH I ..
(2 X C-(H)3(C» + (2 x C-(H)2(C)(CB» + (2 x CB-(C)(CB)2) +
(4 x CB-(H)(CBh) + (1 xortho corr)
Gas phase
AfH o =
-1.68
-82.42
234.18
325.41
-645.99
110.18
-44.45
1nKr =
-35.14
179.99
-82.42
234.18
325.41
-645.99
110.18
-44.45
O
c;
ArSo
IlrG°
Literature - Calculated = Residual
c; =
Liquid phase
-84.81
AtH =
=
So =
-45.76
Gas phase
AfHo =
-35.14
179.99
c; =
4-Etbyl-l,3-dimethylbenzene
C loH I4
(3 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (3 x Co-(C)(CB)2) +
(3 x Cs-{H)(CB )2) + (1 x ortho corr) + (1 x meta corr)
So =
Il,s° =
1l,G0=
InK, =
175.01
Liquid phase
AfHo =
-87.78
75GOO
Gas phase
c; =
Reference
-37.66
c; =
Literature - Calculated = Residual
1nKr
=
c; =
2-Etbyl-l,3-dimethylbenzene
(3 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (3 x Co-(C)(CBh) +
(3 x CB-(H)(CB)2) + (2 x ortM corr) + (1 X meta corr)
11;r
Literature - Calculated = Residual
Gas phase
ArH" = \'
ArGO
InKr
S-Ethyl-l,3-dimethylbenzene
CIeRI..
(3 X C-(H)3(C» + (1 x C-(Hh(C)(CB» + (3 x Cr(C)(CB)2) +
(3 x CB-(H)(CB)2) + (3 X meta corr)
Reference
Gas phase
A,s"
10. Aromatic CH-Ol (42) - Continued
Liquid phase
ArHo =
-68.49
c; =
So =
A,s° =
Il f(;o =
InKe =
Reference
-23.42
183.02
-70.62
233.18
337.88
-633.52
118.26
-47.71
2.13
75GOO
J. PhYI. Chem. Ref. Data. Vol. 22. No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
10. Aromatic CH-Ol (42) -
Continued
l,3-Dietbylbenzene
C1;.H ...
(2 x C-(H)3(C» + (2 x C-(H)2(C)(CB» + (2 x CB-(C)(CB)2) +
(4xCg-(H)(CB)2) +(1 x meta corr)
Literature - Calculated = Residual
=
Liquid phase
t:..fHo =
-73.51
So
t:..eSo
t:..,G0
InKe
Literature - Calculated = Residual
Reference
Gas phase
ArHo =
-25.31
177.33
Aclr =
c;
11. Aromatic CH-02 (SO)
1,2,3-Triethylbenzene
CuR.I
(3 x C-(H)3(C» + (3 x C-(H)2(C)(CB» + (3 x Cg-(C)(CB)2) +
(3 x C B-(H)(CB)2) + (2 x orlho corr) + (1 x meta corr), 0' = 54
Reference
Gas phase
c;
TABLE
871
=
=
=
=
=
-73.88
229.68
337.88
-633.52
115.00
-46.39
-67.99
228.11
507.23
c; =
SO,=
0.37
73GOO
t:..rS° =
A,G° =
InKf =
Liquid phase
AcHo =
1,4-Diethylbenzene
C.oH...
(2 x C-(Hh(C» + (2 x C-(H)2(C)(CB» + (2 x Cg-(C)(CB)2) +
(4 x CB-(H)(CB)z), 0' = 18
Literature - Calculated = Residual
Reference
8.57
-9.50
-2.43
69STU/WES
69STU/WES
69STU/WES
-128.78
283.48
420.21
-823.81
116.84
-47.13
c; =
So
-76.56
237.61
509.66
-734.36
142.39
-57.44
=
t:..rSo =
A,G° =
InK, =
1,l,4-Triethylbenzene
CURII
(3 x C-(H)3(C» + (3 x C-(H)z(C)(CB» + (3 x Co-(C)(CB)z) +
(3 x CB-(H)(CBh) + (1 x ortho corr) + (1 x meta corr), 0' = 27
Gas phase
AfHo =
C; =
So ::::
176.15
434.01
dfSo ::::
t:..,G0::::
InKr ::::
-24.68
176.62
437.81
-533.59
134.41
-54.22
Literature - Calculated = Residual
-0.47
-3.80
Gas phase
ArHo =
C; =
So
Liquid phase
t:..f1JO ::::
-72.84
c; : :
So ::::
t:..rS° ::::
A"G° :;;:
InKf ::::
-73.88
229.68
337.88
-633.52
115.00
-46.39
Reference
69STU/WES
69STU/WES
1.04
73GOO
=
-71.09
227.94
518.15
ArS° =
AtG°=
InKe =
Liquid phase
dlHo =
-77.82
231.21
517.93
-726.09
138.66
-55.94
6.73
-3.27
0.22
69STU/WES
69STU/WES
69STUJWES
-132.04
279.98
420.21
-823.81
113.58
-45.82
c; =
So =
t:..rS° =
t:.."GD =
InKf =
1,3,5-Triethylbenzene
CuR.I
(3 x C-(H)3(C» + (3 x C-(H)2(C)(CB» + (3 x Cr{C)(CB)2) +
(3 x CB-(H)(CB)2)+(3 x meta corr), 0' = 162
Literature - Calculated =Residual
Reference
Gas phase
ArHo =
C;
So =
t:..rS Q =
AtG°=
InKr
-74.73
224.18
507.69
-80.34
226.23
505.53
-738.49
139.84
-56.41
5.61
-2.05
2.16
69STU/WES
69STUIWES
69STUlWES
J. PhY8. Chem. Ref. Data. Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
872
TABLE
11. Aromatic CH-02 (SO) - Continued
CUHIS
l,3,s-Triethylbenzene (Continued)
(3 x C-(H)3(C» + (3 x C-(H)2(C)(CB» + (3 X CB-(C)(CBh) +
(3 x CB-(H)(CB)2) + (3 x meta corr). (J' = 162
Literature - Calculated = Residual
Literature - Calculated =Residual
I1fHo
-135.30
276.48
420.21
-823.81
110.32
-44.50
So =
I1(So =
InKc
Continued
Reference
Solid phase
=
c; =
I1tG°
11. Aromatic CH-02 (80) -
Hexaethylbenzene
C UIH 30
(6 x C-(H)3(C» + (6 x C-(H)2(C)(CB» + (6 x Cs-(C)(CB)2) +
(6xortho corr)+(5xmeta corr), (J' = 8748
Reference
Liquid phase
I1fHo
TABLE
=
=
-289.64
561.42
468.54
-1593.34
185.42
-74.80
=
C;
=
SO =
11,s° =
I1tG°=
InKe =
Pentaethylbenzene
C IJl16
(5 x C-(H)3(C» + (5 x C-(H)2(C)(CB» + (5 x CB-(C)(CBh) +
(1 x CB-(H)(Cs)2) -t (4 x onho eorr) + (4 x mela eorr), (J' = 486
Literature - Calculated =Residual
Isopropylbenzene; Cumene
(2 x C-(H)3(C» + (1 x C-(H)(Ch(Cs +
(2 x -CH3 eorr (tertiary» + (1 x Cr(C)(Cs)2) +
(5 x CB-(H)(CB)z). (J' = 18
»
Reference
Literature - Calculated = Residual
Reference
Gas phase
I1(Ho =
c; =
s· =
I1cS° =
-175.18
339.70
-183.47
347.50
8.29
-7.80
69STU/WES
69STU/WES
647.89
6:58.37
-10.48
69STU/WES
I1f Ho =
4.02
-0.87
4.89
470SB/GIN
=
=
=
1.51.71
1.51.71
0.00
69STU/WES
388.57
388.55
-446.54
132.27
-53.35
0.02
69STU/WES
-45.44
213.96
277.55
-557.54
120.79
-48.73
4.31
1.44
0.02
4SJOHIPRO
73KIS/SUG
73KIS/SUG
c;
So
AeS o
-1130.89
153.70
-62.00
At(JO =
InKc =
Gas phase
I1tG°=
InKf =
Liquid phase
l1f1fO =
I1tG°=
InK!
Liquid phase
l1eHo =
- 41.13
C; =
215.40
So =
277.57
11,s° =
-245.10
384.08
584.87
-1204.39
113.99
-45.98
c; =
So =
I1f So =
=
I1tG° =
InKe
Hexaethylbenzene
C Is H30
(6 x C-(H)3(C» + (6 x C-(H)2(C)(CS» + (6 x Cs-(C)(Csh) +
(6xortho corr)+(5xmeta corr), (J' = 8748
Literature - Calculated = Residual
Reference
=
(l-Methylpropyl)benzene; sec-Butylbenzene
(2 x C-(H)3(C» + (1 x C-(Hh(C)2) + (1 x C-(H)(C)2(CB»
(1 x -CH3 corr (tertiary» + (1 x Cs-(C)(CS)2) +
(5 x CB-(H)(CB)Z)
Literature - Calculated = Residual
CUMI"
+
Reference
Gas phase
I1fHo =
C;
So
I1 fSo
=
=
=
- 224.26
396.48
697.14
I1tG°=
InKc
=
-235.35
408.49
715.33
-1346.55
166.12
-67.01
11.09
-12.01
-18.19
69STU/WES
69STU/WES
69STU/WES
Gas phase
I1(Ho =
-17.36
C; =
-19.24
174.60
1.88
46PRO/JOH
-68.99
244.38
309.93
-661.47
128.23
-51.73
2.59
46PRO/JOH
Liquid phase
I1(Ho
C; =
Liquid phase
AeRo =
C;
=
So =
I1cS° =
I1tG°
InKf
=
=
-300.00
437.88
667.20
-1394.68
115.83
-46.72
So =
11,s° =
AtG°=
InKr =
- 66.40
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873
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 11. Aromatic CH-02 (SO) -
(2-Methylpropyl)benzene; lsobutylbenzene
C 1oH14
(2 x C-(H)3(C» + (1 x C-(H)(C)3) + (2 x -CH3 corr (tertiary» +
(1 x C-(H)2(C)(CB» + (1 x Ca-(C)(CB)2) + (5 x Ca-(H)(CB)2)
Literature - Calculated = Residual
TABLE 11. Aromatic CH-02 (SO) -
Continued
Continued
oTtho-Methylstyrene
(1 x C-(H)3(C» + (1 x Ca(H)2) + (1 x Co(H)(CB» +
(1 x CB-(Cd)(CB)2) + (1 x Ca-{C)(CB)2) + (1 x onho corr) +
(4 x C B-(H)(CB)2). (J" = 3
C,H,o
Reference
Literature - Calculated = Residual
Reference
118.41
145.18
383.67
69STU/WES
69STU/WES
69STU/WES
Gas phase
AfH o =
c; =
- 21.51
Liquid phase
ArHo =
-69.79
C; =
So =
ArS°=
AtG° =
InKr =
-18.86
174.95
-69.20
240.74
314.96
-656.44
126.52
-51.04
-2.65
46PRO/JOH
c;
-0.59
46PRO/JOH
Reference
-15.81
173.27
-6.78
So =
ArSo =
-70.71
-64.17
-6.54
46PRO/JOH
238.11
278.65
238.11
278.65
-692.75
0.00
0.00
30HUF/PAR
30HUF/PAR
InKe =
C,HJO
Literature - Calculated = Residual
Reference
~fHD -
Cop
So =
tl.rS° =
115.48
114.76
0.72
69STU/WES
145.18
389.53
144.67
385.23
-319.29
0.51
4.30
69STU/WES
69STUlWES
209.96
JnKe =
-84.69
Liquid phase
147.82
147.82
122.09
345.10
122.09
345.20
-223.01
=
tnKr "'"
LiqUid phase
A'}r =
103.47
C; =
182.88
So =
237.57
.fl~'u =
A,G°=
InKf =
meta -Methy.styrene
(1 x C-(H)3(C» + (1 x Co (H)2) + (1 x Co(H)(CB» +
(1 x CB-(Cd)(CBh) + (1 x Cu-(C)(CBh) + (1 x meta corr) +
(4 x C B-(H)(CB)2), (J" = 3
!;,.t<J" --
Litc::ratun::: - Calculalc::d ; ; ; ; Rc::~juuaJ
AtG"
So =
ArS° =
AtG°=
tnKc =
142.37
(1 x Co(H)2) + (1 X Co(H)(CB» + (1 x CB-(Cd)(CB)2) +
(5 x CB-(H)(CB)2), (J = 2
==
==
tl.rS° ==
70.50
210.28
269.73
-434.78
200.13
-80.73
=
-57.43
StYRne
C;
sa
1.76
-5.18
0.94
Gas phase
t.1t<J"
Gas phase
t.1tH"'==
116.65
150.36
382.73
-321.79
212.59
-85.76
46PRO/JOH
Liquid phase
C; =
D
c;
Gas phase
t.1rH" "'"
So =
ArS° =
AtG =
InKr =
ArHo =
Literature - Calculated = Residual
-22.59
=
Liquid phase
teTt-Duty.benzene
(3 x C-(H)3(C» + (1 x C-(CB)(Ch) + (1 x Ca-(C)(CB)2) +
(5 x CB-(H)(CB)2)
tl.rHo =
c; =
Gas phase
AcH o =
0.00
0.00
-0.10
Rc::Cc::rc::m:c::
=
C; =
So =
tl.rH o
67.24
206.78
269.73
=
-434.78
AtG°=
InKf =
196.87
-79.42
t.1rS
n
46PIT/OUT
69STUlWES
69STU/WES
para-Methylstyrene
(1 x C-(H)3(C» + (1 x Co(H)z) + (1 x Co(H)(CB» +
(1 x CB-(Cd)(CBh) + (1 x CB-(c)(CBh) +
(4 x Ca-(H)(CB)2), (J" = 6
214.31
-86.45
103.85
182.88
234.80
-333.40
203.25
-81.99
-0.38
0.00
2.77
45PRO/GIL
46PIT/GUT
46PIT/GUT
Gas phase
AcH o
c; =
SO
=
AcS°
AtG° =
loKr =
Literature - CaJcuJated = Residual
Reference
114.64
115.39
143.96
-0.75
1.22
69STV/WES
145.18
383.67
379.46
4.21
69STUlWES
69STUIWES
-325.05
212.30
-85.64
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
874
TABLE
11. Aromatic CH-02 (SO) -
Continued
11. Aromatic CH-02 (SO) - Continued
trans .1-Propenylbenzene; trans -~-Metbylstyrene
(1 x C-(H)3(C» + (1 x Ca(H)(C» + (1 x Ca(H)(CB» +
(1 x CB-(Cd)(CB )2) + (5 x CS-(H)(CB)2), 0' = 6
para-Metbylstyrene (Continued)
(1 x C-(H)3(C» + (1 x Ccr(H)2) + (1 x Ca(H)(CB» +
(1 x C"(Ct)(CB)2) + (1 x C.,(C)(CB)2) +
(4 x CB-(H)(CB)2), 0' = 6
Literature - Calculated = Residual
TABLE
Literature - Calculated = Residual
Reference
117.15
146.02
380.33
69STUlWES
69STUlWES
69STUlWES
Reference
Gas phase
dfH o =
Liquid phase
dfHo
c;
=
c;
67.24
206.78
269.73
-434.78
196.87
-79.42
=
So =
dtS° =
dtG°=
InKf =
=
So =
dtS° =
dtG°=
InKf =
115.56
145.18
380.91
-323.60
212.04
-85.54
1.59
0.84
-0.58
Liquid phase
dfH
Reference
112.97
145.18
383.67
69STUlWES
69STU/WES
69STU/WES
c; =
So =
dfS o =
dtG° =
InKf =
0.00
0.00
0.00
65.54
215.59
=
260.49
-444.02
197.93
-79.84
dtG°=
InKf =
Literature - Calculated = Residual
112.97
145.18
383.67
-320.84
208.63
-84.16
=
So =
dtS°
Gas phase
dfHo =
o
c;
Isopropenylbenzene; 0-Methylstyrene
(1)( C-(H)3(C» + (1 )( Cr(C)(Cn» + (1)( Cr(Hh) +
(1 x Cs-(Ct)(CB)2) + (5 x C.,(H)(CB)2) +
(1 x -CH3 corr (tertiary», 0' = 6
2-Propenylbenzene
(1 x Ca (H)2) + (1 x Ca(H)(C» + (1 x C-(H)2(Cd)(CB » +
(1 x CB-(C)(CB )2) + (5 x CB-(H)(CB)2)
Literature-Calculated = Residual
<:,H10
Reference
Liquid phase
dfHo =
88.03
88.03
0.00
71ROC/MCL
Liquid phase
dfHo =
70.46
70.46
0.00
51ROB/JES
cis-l-Propenylbenzene; cis-~-Methylstyrene
C9 H 10
(1 x C-(H)3(C» + (1 x Ccr(H)(C» + (1 x cis (unsat) corr) +
(1 x Ca(H)(CB» + (1 x CS-(~)(CB)2) + (5 x CB-(H)(CB)2), cr = 6
I-Methyl-2-propenylbenzene
(1 x C-(H)3(C» + (1 x Ca(H)2) + (1 x Ca(H)(C» +
(1 X C-(H)(C)(Cd)(CB + (1 x -CH3 corr (tertiary» +
(1 x CB-(C)(CB)2) + (5 x CB-(H)(CB)2)
»
Literature-Calculated - Residual
Literature - Calculated = Residual
Oali
Liquid phase
Il.fllo 56.07
pha~
dfHo
=
c; =
So =
121.34
145.18
383.67
120.41
137.15
385.97
Il.fS" =
-318.54
dtG° =
InKf =
215.38
-86.88
0.93
8.03
-2.30
Reference
Reference
56.07
0.00
71ROClMCL
69STU/WES
69STUlWES
69STUlWES
Ethynylbenzene
C s",
(1 x Ct-(H» + (1 x Ct-(CB»
(5 x CB-(H)(CB)2), 0' = 2
+ (1 x CB-(C)(CB)2) +
Literature - Calculated = Residual
Reference
327.27
114.89
321.67
69STUlWES
69STUIWES
69STUlWES
Liquid phase
dfH o =
c; =
So =
dtS° =
dtG° =
InKf
=
70.81
215.59
260.49
-444.02
203.20
-81.97
Gas phase
dfH o =
c; =
So
=
dfS o =
d1G o =
InKf =
327.48
114.89
321.67
-115.97
362.06
-146.05
-0.21
0.00
0.00
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
11. Aromatic CH-02 (80) -
Continued
TABLE
Literature - Calculated = Residual
Reference
282.88
58FLI/SKI
Liquid phase
283.39
-0.51
Dipbenylmethane
(1 x C-(H)Z(CBh) + (2 x CB-(C)(CBh) + (10 x CB-(H)(CB)2)
Literature - Calculated = Residual
11. Aromatic CH-02 (SO) - Continued
2,S-Dimethyldiphenylmethane
(2 x C-(H)3(C» + (4 x Ca-{C)(CBh) + (1 x C-(H)2(CB)2) +
(8 x CB-(H)(CB)2)+ (1 xortho corr) + (2 X meta corr)
Ethynylbenzene (Continued)
(1 x C-(H» + (1 x C-(CB» + (1 x CB-(C)(CBh) +
(5 x Cs-(H)(CB)2), (J' = 2
tlrHo =
875
C13H~1
Reference
Literature - Calculated =Residual
Gas phase
AfHo =
CuB.,;
Reference
74.09
Liquid phase
AfHo =
24.69
23.46
c; =
331.21
So =
A,s° =
A,G°=
InKf =
371.53
-759.14
249.80
-100.77
1.23
76GOO/LEE
Gas phase
4Jr
=
138.95
Liquid phase
ArHo =
89.66
c; = 279.91
So =
301.67
tl{So =
tl,(J°=
InKr =
138.95
93.42
279.91
301.67
-556.38
259.30
-104.60
0.00
-3.76
0.00
0.00
59AIH
50PARIMOS2
50KUR
30HUF/PAR
1,1-Diphenylethane
(1 x C-(H)3(C» + (1 x C-(H)(C}(CB)2) +
(1 x -CH~ corr (tertiary» + (2 x C_(C)(CB)l) +
(lOX CB-(H)(CB)2)
Literature-Calculated = Residual
Reference
Liquid phase
!ltHO
C;
Solid phase
AIr
=
c; =
So =
4fSo =
A,G° =
InKf
71.09
223.84
239.32
=
71.66
223.84
239.35
-618.70
256.12
-103.32
-0.57
0.00
-0.03
30HUF/PAR
30HUF/PAR
30HUF/PAR
Literature - Calculated =Residual
C l4 H 14
48.66
294.97
SO =
6.cS° =
4,0°=
InK,
4-Methyldiphenylmethane
(1 x C-(H)3(C» + (3 x C B-(C)(CB)2) + (9 x Cs -(H)(CB)2) +
(1 x C-(Hh(CBh)
=
=
=
48.66
294.98
361.12
-633.24
237.46
-95.79
0.00
-0.01
53COO/MUL
31SMI/AND
1,1-Diphenyldodecane
C:U H3-4
(1 X C-(H)3(C) + (10 x C-(H)2(C)2) + (1 x C-(H)(C)(CBh) +
(2 x C B-(C)(CB)2) + (10 x C a-(H)(Ca)2)
Literature-Calculated =Residual
Reference
Reference
Liquid phase
!lfHo
Gas phase
4cHo
=
C; =
So =
ArSo =
4,0°=
106.52
Liquid phase
AfHo
=
c; =
So =
tlfS o =
A,G°=
InKr =
InKt
61.55
56.81
303.81
336.60
-657.76
252.92
-102.03
4.74
593.71
684.92
-206.46
599.18
684.92
-1672.55
-5.47
0.00
6OKAR/STR2
6OKAR/STR2
292.21
==
-117.88
76GOO/LEE
l,l-Diphenylethylene
(1 x Ca (H)2) + (1 x Ca (CB)2) + (2 x CB-(Cd)(CBh) +
(10 x Ca-(H)(CB}a)
Gas phase
4 fH o =
Literature - Calculated == Residual
Reference
245.64
56HOLffYR
245.64
0.00
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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876
E. S. DOMALSKI AND E. D. HEARING
TABLE
11. Aromatic CH-02 (SO) - Continued
TABLE
l,2-Diphenylethane; Bibenzyl
C1.H14
(2 XC-(H)2(C)(CB» + (2 XC B-(C)(CO)2) + (10 XC B-(H)(CO)2)
l,l-Diphenylethylene
(1 X Ccr(H)2) + (1 X Ccr(CB)2) + (2 X CO-(Cd)(CBh) +
(10 X Co-(H)(CO)2)
Literature - Calculatp.d =
Liquid phase
tJ.Jl o =
172.42
C; = 299.16
172.42
299.15
Re~idtlal
0.00
0.01
Literature - Calculated =Residual
Reference
142.93
59AIH
Reference
5OCOO/HOI
31SMI/AND
cis-Stilbene
C 14H ll
(2 X Ca(H)(CB» + (2 X Cr(Cd)(CB)2) + (10 x Co-(H)(CO)2) +
(1 x cis (unsat) corr)
Literature - Caleulated - Residual
11. Aromatic CH-02 (80) - Continued
Reference
Gas phase
tJ.fHo =
C; =
Liquid phase
tJ.fHo =
0.23
70.30
292.80
344.50
-649.86
C; =
So ==
tJ.,s0 =
~IGo -
InKf
142.70
206.82
264.05
=
-106.52
Gas phase
ArH'" -==
C;
2520$5
4.70
52DRA/PLJ:::
193.39
Liquid phase
tJ.fHo =
183.51
C; =
So =
afS·
247.85
=
tJ.f(r =
JnKe =
Solid phase
tJ.fHo =
c; =
So =
tJ.,.s0
169.47
309.02
297.22
-566.57
338.39
-136.50
14.04
5OCOO/HOI
51.51
253.55
270.29
tJ.!J 0 =
InKf =
48.90
253.54
270.30
-724.06
264.78
-106.81
2.61
0.01
-0.01
Triphenylmethane
(1 x C-(H)(CB)3) + (3 x Co-(C)(CO)2) + (15 XCB-(H)(CB)2)
Literature - Calculated =Residual
trans-Stilbene
(2 X Ca(H)(CB»
239.70
Liquid phase
tJ.fH o =.
243.00
201.42
-3.30
Reference
Gas phase
tJ.fHo =
72MOR2
Solid phase
tJ.fHo =
Cop
So
a,s"
=
So =
=
=
InKf =
tJ.fSo
0
tJ.!J
=
271.21
295.39
312.13
174.13
295.81
312.13
-0.42
0.00
425.02
-171.45
Tetraphenylmethane
(1 x C-(CB)4) + (4 x CB-(C)(CB)2) + (20 x CS-(H)(CB)2)
Literature - Calculated = Residual
140.50
232.60
251.00
140.90
232.60
251.00
-612.79
323.60
-130.54
31SMI/AND
30HUF/PAR
-H41.5U
tJ.!J0 =
InKf =
164.20
309.02
297.22
-566.57
333.12
-134.38
C;
C; =
So =
tJ.fS o =
tJ.!J 0 =
InKf =
Reference
+ (2 X Cr(Cct)(CB)2) + (10 X CO-(H)(CB)2)
Cop
Solid phase
tJ.fHo =
CJ,HJ6
C14H 12
Literature - Calculated =Residual
Gas phase
tJ.fHo =
66COlJPIL
31SMI/AND
3OHUF/PAR
-0.40
0.00
0.00
CZ5Hze
Reference
5OCOO/HOI
31SMI/AND
30PAR/HUF2
Gas phase
tJ.rHo =
397.80
Solid phase
tJ.(H o =
C;
=
368.19
251.09
368.30
-0.11
31SMI/AND
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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877
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 11. Aromatic CH-02 (80) -
TABLE 11. Aromatic CH-02 (80) -
Continued
C~18
1,1,2-Tripbenyletbane
(1 x C-(H)2(C)(CB» + (1 x C-(H)(C) (CBh) + (3 x CB-(C)(CBh) +
(15 x Cs-(H)(CB)2)
Literature-Calculated = Residual
=
c; =
Solid phase
AeHo =
C; =
473.63
404.90
=
=
ArP°=
So
llrSo
450.07
-839.87
384.01
-154.91
InKf =
(25 x Cs-(H)(CB )2)
Literature-Calculated = Residual
133.60
llJ-fO
Pentaphenyletbane
C3lHu;
(1 x C-{CB)3(C» + (1 x C-(H)(C)(CB)z) + (5 x CB-(C) (CB)z) +
Reference
Liquid phase
Continued
365.40
470.33
Reference
3.30
31SMI/AND
Triphenylethylene
(1 x C a (CB)2) + (1 x Cd-{H)(CB» + (3 x C B-(Cd)(CB)2) +
CzoHu;
(15 x CS-(H)(CB)z)
Solid phase
AfH o =
C; =
Literature - Calculated == Residual
Reference
133.95
-5.44
325.10
319.66
31SMI/AND
Gas phase
1,1,1-Tripbenyletbane
C2oH 18
(1 x C-(H)3(C))+ (1 x C-(CB)3(C))+(1 X-CH3 corr (tertiary)+
(3 x CB-{C)(CB)2) +(15 x C B-{H)(CB)2)
Literature-Calculated = Residual
aeHo
340.82
Liquid phase
AfH o =
c; =
425.29
232.77
Reference
Solid phase
=
C; =
AeHo
Solid phase
AfHo =
=
316.73
206.82
339.45
C;
226.20
7.18
310.10
-0.90
5OCOO/HOI
31SMI/AND
31SMI/AND
-22.72
1,1,1,2-Tetrapbenyletbane
C26Hll
(1 x C-{CB)3(C» + (1 x C-(H)z(C)(CB» + (4 x CB-(C)(CB}z) +
(20 x CB-{H)(CBh)
Literature-Calculated =Residual
233.38
309.20
Dipbenylacetylene
(2xC-(CB»+ (2 x C B-(C)(CB)2) + (lOx Cu-(H)(CB)2)
Literature - Calculated = Residual
Gas phase
IlrHu =
=
Reference
Ct..B IO
Reference
427.96
C;
184.68
Solid phase
!leHo ==
C;
280.35
398.77
395.39
=
31SMI/AND
-3.38
C:Z~2:Z
1,1,2,2-Tetraphenyletbane
(2 x C-{H)(C)(CB)2) + (4 x CB-(C)(CB)2) + (20 x CI r(H)(CB)2)
Literature-Calculated = Residual
Solid phase
arH o =
c;
=
517.00
312.40
225.90
312.00
225.90
0.40
0.00
53COO/HOI
31SMI/AND
555.64
(1
8
Literature - Calculated = Residual
Reference
182.03
0.00
89CHI(KNI
69STU/WES
0.00
69STU/WES
-1029.88
503.96
Gas phase
-203.29
Solid phase
=
=
357.84
(2 x CB-(CB}J) + (10 x CB-(H)(CB)2),
196.90
!l.eS o =
ArGO =
InKf =
C;
=
Biphenyl
=
C; =
so =
-AJr
AeHo
Reference
Liquid phase
!l.fH o
Liljuid phase
219.00
396.64
396~66
-0.02
31SMI/AND
!l.rHo =
Cop
So
lleS o =
AtG o =
InKe =
162.34
392.67
181.42
162.34
392.67
-329.06
279.53
-112.76
0.61
J. Phya. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
878
TABLE
11. Aromatic CH-02 (80) - Continued
Bipbenyl (Continued)
(2 XCB-(CB)3) + (10 X CB-(H)(CB)2),
(J'
TABLE
2-Metbylbipbenyl (Continued)
(1 x C-(H)3(C» + (1 X Cs-(C)(CB)2) + (1 x ortho corr) +
(2 x Cr(CB)3) + (9 x Cs-(H)(CB)2)
= 8
Literature - Calculated = Residual
11. Aromatic CH-02 (80) - Continued
C13H U
Reference
Literature
Calculated .... Residual
Reference
Liquid phase
AfHo
c;
=
119.12
=
116.02
260.94
3.10
89CHI/KNI
Liquid phase
!:afHo =
108.16
c; =
82.67
288.34
25.49
35BRU
Solid phase
AfHo
=
c; =
So =
!:afS o =
100.54
198.39
209.38
ArGO:;:
InKc
99.36
197.86
215.50
-506.23
1.18
0.53
-6.12
66COUPIL
89CHI/KNI
89CHI/KNI
2.50.29
=
-100.97
Literature - Calculated = Residual
C 10HS
Naphtbalene
(2 X Cor(CSF)(Ca)2) + (8 x Cs-(H)(Co) 2) +
4
(2 x naphthalene 0 sub), a
Literature - Calculated == Residual
Gas phase
!:afHo =
c; =
So =
!lfSo =
3-Metbylbiphenyl
(1 x C-(H)3(C» + (1 x Cr(C)(CB)2) + (1 x meta corr) +
(2 x CB-(CB)3) + (9 x CB-(H)(CB)2)
Gas phase
!:acHo =
Liquid phase
!:afHo =
85.56
c; =
150.63
132.55
335.64
150.68
132.54
335.63
-0.05
0.01
0.01
79.41
284.84
6.15
223.44
-90.14
4-Methylbiphenyl
(1 x C-(H)3(C» + (1 x CB-(C)(Cs)2) + (2 x CU-(CB)3) +
(9 x CB-(H)(CBh)
Literature - Calculated:;: Residual
Liquid phase
!:afHo =
95.97
c; =
So
!lrSo
!:atG°
=
=
=
InKf =
Solid phase
!:af}r =
c; =
So =
!:afSo =
!:arGo =
InKf =
96.94
200.48
219.88
-359.80
204.22
-82.38
-0.97
57MCC/FIN
80.44
165.64
170.00
-409.68
202.59
-81.72
!lfHo
=
Liquid phase
!lrHo =
0.05
-2.60
66COUPIL
57MCC/FIN
57MCC/FIN
Literature - Calculated == Residual
Gas phase
!:afHo =
c; =
79.41
284.84
Solid phase
!:afHo =
c; =
S'" =
!:acS° =
!:at.G 0 =
InKc :;:
2·Methylbiphenyl
(1 x C-(H)3(C» + (1 x CB-(C)(CO)2) + (1 x ortho corr) +
(2 x CB-(CB)3) + (9 x CB-(H)(CBh)
Reference
148.99
184.21
c; :;:
-2.70
C13Hu
Gas phase
c; =
77.74
165.69
167.40
35BRU
63MIL
69STU/WES
69STU/WES
-244.05
!:atG°=
InKf =
Reference
148.36
184.92
c; =
Reference
C13HU
55.44
59.99
221.92
243.94
-614.11
243.09
-98.06
-4.55
35BRU
C13HU
Reference
150.25
190.61
J. Phya. Cham. Raf. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 11. Aromatic CH-02 (SO) -
Continued
TABLE 11. Aromatic CH-02 (SO) -
Continued
ortho·Terphenyl
(4 x CB-(CBh) + (14 x Cs-{H)(CBh)
Isopropylbiphenyl
(2 x C-(H)3(C» + (1 x C-(H)(Ch(CB » +
(2 x -CH3 corr (tertiary» + (1 x C,,(C) (CB) 2) +
(1 x ortho corr) + (9 x C ..(H)(CBh) + (2 x CB-(CB)3)
Literature - Calculated = Residual
879
Literature - Calculated = Residual
Reference
Reference
Gas phase
AfB o =
Gas phase
AJr =
c;
98.95
238.79
=
Liquid phase
/lfH o =
Liquid phase
dfBo =
C;
=
279.98
243.02
C; =
338.49
24.88
342.32
c;
-3.83
183.08
385.80
=
64VUKlRAS
Solid phase
CuH lo
1.Metbylnaphthaleoe
(1 x C-(H)3(C» + (1 x Cs-{C)(Cah) + (2 X CBr(CBF)(CB)2) +
(2 x naphthalene 1 sub) + (7 x Cs-{H)(CB)z), (J
3
Literature - Calculated =Residual
Reference
AfH o
C;
SO
/lfS
o
/l~o
~
274.34
298.82
=
=
InKf =
Gas phase
/l,H o =
c; =
SO =
ArS° =
116.86
159.54
377.44
118.25
159.53
377.75
-1.39
0.01
-0.31
69STU/WES
69STUlWES
69STUlWES
-338.25
/l,0 0 =
1nKr =
159.54
274.94
294.50
-722.82
375.05
-151.29
-0.60
4.32
1~,5-Triphenylbenzene
72CHA/BES
72CIIA/Dl3S
CJ4H18
(6 x CU-(CD ):,) 4- (18 x C!)-(H)(C8 h)
219.10
. -88.38
Literature - Calculated
=Residual
Reference
Gas phase
Liquid phase
/l,}{o=
c; =
So =
AfS o =
A,o°=
InKe =
56.19
224.39
254.81
60.33
224.38
254.81
-461.18
197.83
-79.80
-4.14
0.01
0.00
6OSPE/ROS
57MCC/FIN
57MCC/FIN
250.14
510.66
C; =
Literature - Calculated = Residual
C 14H I4
Reference
Gas phase
=
C; =
378.54
323.70
C; =
Liquid phase
AfHo =
4,4' -Dimethylbiphenyl
(2 x C-(H)3(C» + (2 x CB-(C)(CB)2) + (2 x CB-(CB)3) +
(8 x Cg-(H)(CB)2)
dcHo
AfB o =
Solid phase
I1 fH o =
C; =
SO =
/lcS o =
1110 0 =
InKe =
358.32
367.36
219.72
352.02
373.50
-939.40
499.80
-201.62
6.30
-6.14
36PARffOD
36PARffOD
116.56
206.08
2-Methylnaphthalene
CUHIO
(1 x C-(Hh(C»+(1 x Cs-{C)(CB)2) +(2x CBr(CBF)(CB)2)+
(2 x naphthalene 1 sub) + (7 x CB-(H)(CB)2), 0' = 3
Liquid phase
/leBO =
42.80
308.74
c; """
Literature - Calculated = Residual
Reference
Solid phase
ArR°~
c; =
So =
/lfS o =
ArGO '=
InKf =
14.14
20.62
245.98
272.38
-721.98
235.88
-95.15
~6.48
3SBRU
Gag phase
/lfH o =
c; =
So =
Af~o =
A~o=
InKf
=
116.11
159.79
380.03
118.25
-2.14
159.53
377.75
-338.25
219.10
-88.38
0.26
2.28
69STU/WES
69STUlWES
69STU/WES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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880
E. S. DOMALSKI AND E. D. HEARING
TABLE
11. Aromatic CH-02 (SO) - Continued
2-Methylnaphthalene. (Continued)
CUH IO
(1 X C-{H)3(C»+ (1 X Cs-{C)(CB):Z)+ (2x CBr(CBF)(CB)2)+
(2 X naphthalene 1 sub) + (7 x Cr(H)(CB)2), (J' == 3
Literature - Calculated == Residual
TABLE
11. Aromatic CH-02 (80) - Continued
2-Ethylnaphthalene (Continued)
CuHu
(1 x C-(H)3(C» + (1 X C-(H)2(C)(CB + (1 X C,,(C)(CB)2) +
(2 X CBrlCBF)(CB)Z) + (2 X naphthalene 1 sub) +
(7 X CB-(H)(CBh), (J' == 3
»
Reference
Literature - Calculated == Residual
Liquid phase
I1rHo =
62.58
c; =
\'
,
So =
flrS° =
I1po =
InKr ==
Solid phase
I1 rHo =
c;
==
So ==
AcSo
I1po ==
InKf ==
44.85
195.98
219.99
60.33
224.38
254.81
-461.18
197.83
-79.80
2.25
41.07
189.70
198.44
3.78
6.28
21.55
57MCCIFIN
Liquid phase
tJ.rHo =
35.52
247.28
302.21
-550.10
199.53
-80.49
c;
=
So =
I1rS° =
I1po=
InKf =
6OSPE/ROS
57MCC/FIN '
57MCC/FIN
-517.55
I-Propylnaphthalene
(1 X C-(H)3(C» + (1 X C-(H)z(C)2) + (1 X C-{H)z(C)(CB»
(1 X CB-(C)(CB)2) + (2 X CBr(CBF)(CBh) +
(2)( naphthalene 1 sub) + (7)( CD-(H)(CD)z), 0' = 3
195.38
-78.81
1.Ethylnaphthalene
CUHll
(1 X C-(H)3(C» + (1 X C-(H)Z(C)(CB» + (1 X CIJ(C)(CB}z) +
(2 X CDr(CBF)(CB)z) + (2 x naphthalene 1 sub) +
(7 x CB-(H)(Cu)z), a - 3
Literature - Calculated == Residual
Reference
Gas phase
I1 rHo ==
c;
=
So "'"
I1fSo
I1po=
c; =
So =
I1rS° =
11.0°=
InKe ==
96.65
184.18
418.15
Liquid phase
I1 rHo =
96.91
185.14
420.34
-431.97
225.70
-91.05
-0.26
-0.96
-2.19
69STU/WES
69STU/WES
69STU/WES
35.52
c; =
So =
302.21
-550.10
199.53
-SO.49
Reference
74.68
208.11
458.36
Literature - Calculated == Residual
So =
fl,s° ==
I1po
InKr =
95.90
184.43
420.74
96.91
185.14
420.34
-431.97
225.70
- 91.05
1.60
0.08
69STU/WES
69STU/WES
459.50
-1.14
69STUIWES
-529.12
234.04
-94.41
Liquid phase
I1 rHo =
So =
I1cS° =
l1,<r =
9.79
277.70
334.59
-654.03
204.79
InKr -
-62.61
C; =
Reference
Gas phase
lJ.rHo Cop
So ==
I1rS° =
-1.01
-0.71
0.40
69STU/WES
69STU/WES
69STU/WES
73.85
76.28
2.43
69STUI\VES
208.03
459.50
-529.12
0.33
1.49
69STU/WES
69STU/WES
234.04
=
-94.41
Liquid phase
I1fHo ==
c; =
So ==
ArS
11.0° =
InKf =
D
-
Reference
208.36
460.99
AtG"--
InK!
C; =
76.28
208.03
Literature - Calculated = Residual
2-EthyJoaphthaJene
CuBu
(1 x C-(H)3(C» + (1 x C-(H)Z(C)(CB» + (I X CIJ{C){CB)z) +
(2 X CBr(CBF)(CB)2) +(2 x naphthalene 1 sub) +
(7x CB-(H)(CB}2), (J' = 3
Gas phase
I1fH o ==
C13B14
2.Propylnaphthalene
CUBI"
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)z(C)(CB» +
(1 XCB-(C)(CB)z) + (2 x CBr(CBF)(CB)2) +
(2 x naphthalene 1 sub) + (7 X Cs-(H)(CB)2). C1 == 3
247.28
I1f So ==
I1po=
InKf ==
+
Literature - Calculated = Residual
InK! =
Gas phase
I1 rHo =
Reference
9.79
277.70
334.59
-654.03
204.79
-82.61
J. PhYI. Chern. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 11. Aromatic CH-02 (80) -
Continued
TABLE
I-Butylnaphthalene
C I4H lI;
(1 x C-(H)3(C» + (2 x C-(Hh(C)2) + (1 x C-(H)2(C)(CB» +
(1 X Cg-{C)(CB)2) + (2 X CBr(CBF)(CB)2)+
(2 x naphthalene 1 sub) + (7 x CB-(H)(CB)2), a = 3
Literature - Calculated = Residual
Gas phase
A,}{o ==
c;
So
AcS°
Apo
InK,
==
==
==
=
==
53.05
230.87
497.18
55.65
230.92
498.66
-626.27
242.37
-97.77
-2.60
-0.05
-1.48
c;
=
=
+
C14H u.
Reference
Gas phase
So =
AfS o =
ArGO ==
InKl =
52.30
231.12
499.82
Liquid phase
AeHo =
55.65
230.92
498.66
-626.27
242.37
-97.77
-3.35
0.20
1.16
69STUlWES
69STUlWES
69STU/WES
So =
AlSO ==
ArGO =
InKr =
=
Gas phase
AcHo =
C; =
SU =
!leSo =
AtG°
t-Pentylnaphthalene
CUHI8
(1 x C-(H)3(C» + (3 x C-(Hh(C)2) + (1 x C-(Hh(C)(Cs » +
(1 x CB-(C)(CB)2) + (2 x CBrlCBF)(CS)2) +
(2 x naphthalene 1 sub) + (7 x CB-(H)(CB)2), a = 3
Literature - Calculated = Residual
Reference
Gas phase;
c; =
So =
o
AcS =
ArGO ==
InKf =
32.43
253.76
536.64
35.02
253.81
537.82
-723.42
250.71
-101.13
Reference
31.67
254.01
69STU/WES
69STU/WES
69STU/WES
.5.3~.2H
=
InKe =
Liquid phase
ArHo ==
c; =
So =
AeS° =
!It<r =
InKe =
Gas phase
ArHo =
Aclr =
Literature - Calculated = Residual
35.02
253.81
537.82
-723.42
250.71
-101.13
-3.35
0.20
1.46
-41.67
338.54
399.35
-861.89
215.30
-86.85
l,l-Dimethylnaphthalene
CU H12
(2 x C-{H}3{C» + (2 x CJr(C)(CB)z) + (2 X CBr(CBF)(CS)z) +
(2 x naphthalene 2 sub) + (6 x CJr(H)(CBh), 0' = 9
-15.94
308.12
366.97
-757.96
210.05
-84.73
c; =
Reference
2-Pentylnaphthalene
CuB ls
(1 X C-(H)3(C» +(3 X C-{H)2(C)2) + (l XC-(H)2(C)(CB»+
(1 x Co-(C)(CBh) + (2 X CBr(CBF)(CB)2) +
(2 x naphthalene 1 sub) + (7 x Co-(H)(CB)l), rT -= 3
Literature - Calculated = Residual
=
c; =
So
C1sB1S
-41.67
338.54
399.35
-861.89
215.30
-86.85
c; =
JnKe =
2-Butylnaphthalene
(1 x (;-(H)3(C» + (2 X C-(H)2(C)2) + (1 x C-(Hh(C)(CB»
(1 x Cg-{C)(CB)Z) + (2 X CBr(CSF)(CB)2) +
(2 x naphthalene 1 sub) + (7 x Cs-(H)(CBh), 0' = 3
AfHo
Liquid phase
AfHo ==
=
!ltG° =
-15.94
308.12
366.97
-757.96
210.05
-84.73
So =
AcS° ==
Apo.
InKe •
Literature - Calculated == Residual
a~'f)
Liquid phase
AJr
11. Aromatic CH-02 (SO) - Continued
I-Pentylnaphthalene (Continued)
(1 X C-(H)3(C» + (3 x C-{H)2(C)2) + (1 x C-(H)2(C)(CB» +
(1 x CB-(C)(CB)z) + (2 x CBrlCBF)(CB)z) +
(2 x naphthalene 1 sub) + (7 x CB-{H)(CB)z), rT = 3
Reference
69STUlWES
69STUlWES
69STUlWES
881
-2.59
-0.05
-1.18
69STUlWES
69STU/WES
69STUlWES
c;
==
So
!leS° =
!ltG° =
InKe
Liquid phase
AeHo =
C; =
So
AeS°
ArGO
InKr
=
=
=
=
Literature - Calculated = Residual
Reference
83.55
184.85
406.81
69STUlWES
69STU/WES
69STUlWES
85.82
185.58
409.01
-2.27
-0.73
-2.20
-443.29
217.99
-87.94
23.72
248.28
289.74
-562.57
191.45
-77.23
J. Phys. Chem. Ref. Data, Vo•• 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
882
TABLE 11. Aromatic CH-Q2 (80) -
Continued
l,3-Dimethylnaphthalene
C12H12
(2x C-(H)3(C» + (2x Co-(C)(Cs)z)+ (2 X C Br(CBF)(CB)2)+
(2xnaphthalene 2 sub) + (6x CB-(H)(CB)2), (J' = 9
Literature - Calculated = Residual
=
c; =
So =
11. Acomatic CH-02 (80) -
Continued
l,s-Dimethylnaphthalene (Continued)
C U H12
(2 X C-(H)3(C» + (2 X Co-(C)( CB)2) + (2 X CBr(C BF)(C B)2) +
(2 x naphthalene 2 sub) + (6 x CB-(H)(CB)z), a i:: 9
Literature - Calculated = Residual
Reference
Reference
Liquid phase
Gas phase
IlJ-fO
TABLB
81.80
185.10
409.45
ll eSo =
IltG° =
InKe =
85.82
185.58
409.01
-443.29
217.99
-87.94
-4.02
-0.48
0.44
69STU/WES
69STU/WES
69STU/WES
lleHo =
23.72
248.28
289.74
-562.57
191.45
-77.23
c; =
So =
lleS° =
IltG°=
InKe =
Liquid phase
IlfHo =
=
So =
23.72
248.28
289.74
-562.57
191.45
-77.23
c;
a,s° ""
IltG°=
InKe
=
1,6-Dimethylnaphthalene
CuHu
(2 x C-(H)3(C» + (2 X CB-(C)(CBh) + (2 X CBr(CBF)(CB)2) +
(2 X naphthalene 2 sub) + (6 x CB-(H)(CB)2), (J' = 9
Literature - Calculated = Residual
Reference
82.51
185.10
409.45
69STU/WES
69STU/WES
69STU/WES
Gas phase
lleH o
1,4-Dimethylnaphthalene
C12H12
(2 X C-(H)3(C» + (2 X Co-(C)(CB)z) + (2 X CBr(CBF) (CB)2) +
(2xnaphthalene 2 sub)+(6xCB-(H)(CB)z), (J' = 18
Literature - Calculated = Residual
Reference
=
c; =
So =
lleSo =
IltG°=
=
=
So =
lleS° =
IltG° =
InKe =
85.82
185.58
409.01
-443.29
217.99
-87.94
-3.31
-0.48
0.44
Liquid phase
Gas phase
Iltlr
c;
82.51
184.85
401.08
InKr =
85.82
185.58
403.25
-449.06
219.71
-88.63
-3.31
-0.73
-2.17
69STU/WES
69STU/WES
69STU/wES
lleH o =
c; =
So =
1lt,S0 =
IlIGo =
InKr =
23.72
248.28
289.74
-562.57
191.45
-77.23
Liquid phase
lleH o =
23.72
c;
248.28
=
So =
ll eSo =
IltG° =
289.74
-562.57
191.45
InKe =
-77.23
1,7-Dimethylnaphthalene
C12HU
(2 x C-(H)3(C» + (2 x Co-(C)(CB)z) + (2 x CBr(CBF)(CB)2) +
(2xnaphthalene 2 sub)+(6xCB-(H)(CB)2), (1 = 9
Literature - Calculated =Residual
Reference
Gas phase
=
c; =
So =
AeSo =
lleHo
I,S-Dimethylnaphthalene
C12H12
(2 x C-(Hh(C»+ (2 x Co-(C)(CB)2) + (2 x CBr(CBF)(CB)z)+
(2xnaphthalene 2 sub) + (6x CB-(H)(CB)z), (J' = 9
Literature - Calculated = Residual
Reference
Gas phase
lleH o =
c; =
So =
1lt,S0 =
lleG° =
InKe =
81.80
184.85
401.08
85.82
185.58
409.01
-443.29
217.99
-87.94
-4.02
-0.73
-7.93
69STU/WES
69STU/WES
69STU/WES
81.80
85.82
-4.02
185.10
185.58
-0.48
69STU/WES
409.45
0.44
69STU/WES
IltG°=
InKe =
409.01
-443.29
217.99
-87.94
Liquid phase
lleH o =
c; =
So =
lleS° ==
IltG° =
23.72
248.28
289.74
-562.57
191.45
InKe =
69STU/WES
-77.23
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
11. Aromatic CH-02 (SO) - Continued
CllHll
1,S-Dimetbylnapbtbaleoe
(2 x C-(H)3(C» + (2 x CU-(C)(CBh) + (2 x CBrlCBF)(CB)2) +
(2 x naphthalene 2 sub) + (6 x Co-(H)(Co)z)
Literature - Calculated = Residual
Gas phase
Air =
c; =
108.66
Liquid phase
41.76
Air =
c; =
So =
AeSo =
AtG°=
InKe =
Solid phase
AcH o =
c; =
So =
AcS°=
AtG°=
InKe =
26.10
242.SO
224.72
85.82
185.58
22.84
23.72
248.28
289.74
-562.57
191.45
-77.23
18.04
1.70
213.76
226.88
-625.43
188.17
-75.91
24.40
29.04
-2.16
74MAN
Gas phase
AfHo =
74MAN
So :::;:
AtS° =
AtG°=
tnKe =
74MAN
77FIN/MES
77FIN/MES
RefeTcnce
c; =
c;
So
AlSO
1l.t<J"
InKr
=
=
=
=
85.82
185.58
403.25
-449.06
-2.27
0.23
7.70
69STU/WES
69STUlWES
Solid phase
AcHo =
-5.73
203.55
c; =
So =
227.86
AtS° =
AtG°=
tnKe =
1.70
213.76
226.88
-625.43
188.17
-75.91
-7.43
-10.21
0.98
2,7-Dimethylnaphthalene
CuHu
(2 x C-(II)J(C» + (2 x Co-(C)(CBh) + (2 x CBr(CBF)(CB)2) +
(2xnaphthalene 2 sub) + (6XCB-(H)(C Bh), C1 = 18
Reference
Gas phase
AcHo =
82.51
85.82
-3.31
187.07
185.58
1.49
69STUlWES
-88.63
So =
A,s° =
AtG° =
408.69
403.25
-449.06
219.71
5.44
69STUlWES
1.70
213.76
226.88
-625.43
188.17
-75.91
=
23.72
c; =
248.28
289.74
-562.57
So =
4cS° =
~tG° _
InK! =
-4.04
69STU/WES
-88.63
Liquid phase
ArH'" =
191.45
-77.23
-2.34
73 G002
77FIN/MES
77FIN/MES
c; =
-562.57
Af(;o =
InKI =
=
=
=
=
-3.31
1.49
-0.32
219.71
23.72
248.28
289.74
ll.rS°=
S"
69STU/WES
69STU/WES
69STU/WES
85.82
185.58
409.01
-443.29
217.99
-87.94
23.72
248.28
289.74
-562.57
191.45
-77.23
luKf
=
c; =
So =
AIr
AlSO
AtO°
InKe
82.51
187.07
408.69
69STU/WTIS
Liquid phase
c; =
Reference
Literature - Calculated = Residual
83.55
185.81
410.95
=
Solid phase
A,Ho =
Literature - Calculated = Residual
Liquid phase
AfHo =
c; =
So =
AfSo =
AtG°=
InKe =
Gas phase
A(H"
11. Aromatic CH-02 (SO) - Continued
2,6-Dimethyloaphthaleoe
CuHu
(2 x C-(Hh(C» + (2 x Cs-(C)(CB)2) + (2 X CBr(CBF)(Cah) +
(2 x naphthalene 2 sub) + (6 x CS-(H)(CB)2), 0' = 9
Reference
CUHll
2,3-Dimethyloaphtbalene
(2x C-(H)3(C» + (2 x Cs-(C)(CBh) + (2 x CBrlCBF)(CB)2)+
(2xnaphthalene 2 sub) + (6x CB-(H)(CB)z), C1 = 18
LitcTatuTc - Calculated .... Re15idual
TABLE
883
191.45
-77.23
73G002
Solid phase
4rHo =
-5.44
c; =
204.39
SO =
228.57
illS'"
=
AtO°
=
InK!
=
1.70
213.76
226.88
-625.43
188.17
-75.91
-7.14
-9.37
1.69
730002
77FIN/MES
77FIN/MES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
884
TABLE
11. Aromatic CH-02 (80) - Continued
2-Etbyl-3-metbylnapbtbalene
CuB14
(2 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (2 x CB-(C)(CB)z) +
(2 x CBrlCBF)(CB)2) + (2 x naphthalene 2 sub) +
(6 x CB-(H)(CB)2), a = 9
Literature - Calculated = Residual
Gas phase
4fHo =
c; =
So =
65.77
210.46
457.44
llrS° =
drG°=
InKf =
64.48
211.19
451.60
-537.02
224.59
-90.60
1.29
-0.73
5.84
TABLE
2-Ethyl-7-methylnaphtbalene
C U H14
(2 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (2 x Cs-(C)(CS )2) +
(2 X CBr( ~F)(CS)2) + (2 x naphthalene 2 sub) +
(6xCB-(H)(CB)2), CT = 9
Reference
69STUlWES
69STUlWES
69STU/WES
11. Aromatic CH-02 (80) - Continued
Gas phase
llfHo =
c; =
So =
Literature - Calculated = Residual
Reference
61.30
211.71
455.18
69STU/WES
69STU/WES
llrS° =
dtG°=
InK! =
64.48
211.19
451.60
-537.02
224.59
-90.60
-3.18
0.52
3.58
69STU/WES
Liquid phase
Liquid phase
ll!Ho =
c; =
So =
drHo
-1.09
271.18
337.14
-651.48
193.15
-77.91
drS° =
ArGo =
InKr =
c;
=
-1.09
271.18
337.14
-651.48
193.15
-77.91
=
So =
drS° =
lltG°=
InKr =
2-Ethyl-6-methylnapbthalene
CU H14
(2 x C-(H)3(C» + (1 x C-(H)2(C)(CB + (2 x CB-(C)(CB)2) +
(2XCBr(CBF)(CB)2)+ (2X naphthalene 2 sub) +
(6 x Cs-(H)(CB)2), CT = 9
»
Literature - Calculated = Residual
Tetraphenylethylene
(2 x C a (CB)2) + (4 x Cr(Cd)( CS)2) + (20 x Cs-(H)( CB)z)
Literature - Calculated = Residual
CuB»
Reference
Reference
Gas phase
ArHo
phase
AfHo =
=
=
438.64
GIlS
c;
So
=
6.r,S0 -
ll,G°
InK!
=
=
61.30
211.71
455.18
64.48
211.19
451.60
-3.18
0.52
3.58
-537.02
69STU/WES
69STU/WES
69STU/WES
Liquid phase
=
c; -
AfH o
301.34
541.56
224.59
-90.60
Solid phase
6.,H o
Liquid phase
llfHo =
c; =
8
A,s° =
ft
--
AtG°=
InKf =
Solid phase
AfHo =
c; =
So =
311.50
311.50
0.00
:;OCOO/HOI
387.60
387.60
0.00
31SMI/AND
-1.09
271.18
337.14
-651.48
193.15
-77.91
-20.40
263.14
253.78
=
-734.84
AtG°=
InKf =
-80.15
A,s°
-
C; =
Anthracene
(4 x CBrlCBF)(CB)2) + (10 x CB-(H)(CB)Z)
Gas phase
ArH" =
C; =
Literature - Calculated = Residual
Reference
230.96
12.46
64KELJRIC
13.65
7000U/GIR
2HS.5U
136.10
198.69
LiqUid phase
t:.rHo ==
158.57
C; =
So =
IlrS° ==
144.92
264.88
266.54
-466.67
1l."G0=
284.06
InK! =
-114.59
J. Phv•• Cham. Raf. Data. Vol. 22. No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 11. Aromatic CH-02 (80) - Continued
TABLE 11. Aromatic CH-02 (SO) - Continued
Triphenylene
Anthracene (Continued)
(6 X CBr(Cs )(CBF)2) + (12 x CB-(H) (CB)2)
(4 X CBr(CBF)(CB)2) + (1Ox CB-(H)(CB)2)
Literature - Calculated = Residual
c; =
So =
AcSf:>=
4.rG u =
Reference
Gas phase
129.20
121.70
7.'0
66COLIPIL
210.50
207.15
210.50
203.50
-529.71
0.00
3.65
70GOU/GIR
7OGOU/GIR
279.63
269.80
261.72
ROR
5RHOYJPEP
Liquid phase
176.52
lifH o =
166.92
9.60
71WON/WES
150.36
276.18
285.00
601.75
329.77
1.44
-16.98
-30.32
78000
71WON/WES
71WON/WES
lifHo =
-112.80
InKe =
C18H U
Naphthacene
(6 X CBr(CBF)(CB)2) + (12 x CB-(H)(CBh)
Literature - Calculated = Residual
Gas phase
AJlo =
c; =
Literature - Calculated = Residual
Reference
Solid phase
IlrH"=
885
283.50
286.32
-2.82
Reference
67WAKIINO
163.32
Solid phase
ArHo =
151.80
259.20
c; =
So =
254.68
ArS° =
IJJ.,G0 =
-JnKe =
-133.03
C l eH n
Chry",ne
(2 x CBr(CBF)(Cuh) + (4 x CBr(CB)(CBF)2) +(12 x CB-(H)(CB)2)
Literature - Calculated = Residual
Reference
276.30
SOKRU
Liquid phase
IlfH"
=
192.90
c; =
So
AcS°
A,G°
InKe
329.28
313.20
-573.55
363.90
-146.80
=
=
=
=
Solid phase
AJlo =
158.78
236.56
c; =
So =
215.39
6.cS"=
A,G° =
InKf
=
162.96
255.36
237.00
Gas phase
IJJ.rHo =
Liquid phase
IJJ.fHo =
-4.18
-18.80
-21.61
51MAGIHAR
BOWONIWES
80WON/WES
-649.75
=
S" =
356.68
-143.88
ArS°=
A,(J° =
InKe =
ClotH I.
(2 XCB.--(CBF)(CB)2) + (2 XCB.--(CB)(CSFh) + (10 x Cs-(H) (CB)2)
Phenanthrene
209.10
210.30
-1.20
59A1H
Gas phase
ArHo ==
Liquid phase
132.66
AtH°=
136.26
-3.60
77FIN/MES
117.50
217.44
219.50
-513.71
270.66
-109.18
-1.30
3.18
-4.44
66COUPIL
77FIN/MES
77FIN/MES
AtH° =
c; =
So =
ArSo =
IJJ.,G0 =
JnKf =
116.20
220.62
215.06
-9.26
51MAGIHAR
(2 X CBr(CBF)3) + (4 X CBr(CBF)(CB)2) + (10 x Cr(H)(CtJ)2)
Reference
Solid phase
154.56
269.24
269.00
-617.75
338.74
-136.65
Pyrene
Literature - Calculated = Residual
Gas phase
IJJ.rHo =
6.38
175.58
Solid phase
IJJ.rHo =
145.30
c;
269.92
C1Jfl0
Literature - Calculated = ResiduaJ
Reference
225.68
225.68
0.00
SOSMI/STE
Liquid phase
AeBo =
143.13
143.12
0.01
71WON/WES
Solid phase
125.48
AeHo =
c; = 227.65
So =
224.89
ArS° =
IJJ.,G0=
InKe =
125.58
226.50
217.50
-527.20
282.76
-114.06
-0.10
1.15
7.39
71WON/WES
71WON/WES
SOSMI/STE
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARINn
886
TABLE
11. Aromatic CH-02 (SO) - Continued
l,l-Benzantbracene
TABLE
C.sHu
(4 X CB,-(CBF) (CB)2) + (2 X CBrlCB) (CBF)2) + (12 X CU-(H)(CB)2)
Literature - Calculated = Residual
11. Aromatic CH-02 (80) - Continued
CzeHu
(2 x CBrlCBF)3) + (4 X CB,-(CB)(CBF)2) + (2 X CBr(CBF}(CB}2) +
(12 X Co-{H)(CB)2)
Perylene (Continued)
Reference
LiLt:ratun:: - Calculated = Re:siuual
ReCt:lCUCC
Gas phase
Air
=
294.14
Liquid phase
AfRO =
170.83
Solid phase
ArRo =
C;
So
AeSo
=
=
tnKf
=
AIr
278.12
184.24
16.02
-13.41
Liquid phase
ArHo =
80KRU
51MAG/HAR
158.76
262.30
253.00
-633.75
347.71
-140.26
=
173.78
Solid phase
AfRo =
182.67
Cop
274.93
So =
264.55
AtS° =
Atf;"
=
158.44
285.24
283.00
-615.23
24.23
-10.31
-18.45
67WES/WON
BOWON/WES
BOWON/WES
341.1$1
-137.91
InKf
Coronene
CuHu
(6 X CB.-(CBFh) + (6 x CB.-(CBF)(CBh) + (12 x CB-(H)(CBh)
Literature - Calculated = Residual
F1uorantbene
C.JiJO
(1 X CB.-(CBF)3) + (1 X CB,-(CBF)(CBh) + (4 X CB.-(CB)(CBF)2) +
Reference
(lOX Cu-{H)(CB)2)+ (1 x fluoranthene rsc)
Literature - Calculated = Residual
Reference
Gas phase
AcBo =
307.86
289.00
289.00
0.00
72MOR2
Liquid phase
ArHo =
187.50
205.00
205.00
0.00
71WON/WES
Gas phase
AJr
=
Liquid phase
AJr
Solid
=
pha~
AlB o =
c; =
So =
A/,o =
AtG°=
InKc =
189.00
230.25
230.58
189.00
230.25
230.58
0.00
0.00
0.00
67WES/wON
71WON/WES
71WON/WES
Solid phase
AfRo =
313.76
C; =
So =
280.87
AeS° =
At(P
InKf =
174.60
303.36
279.00
-642.19
366.07
-147.67
10.40
1.87
BOWON/WES
BOWON/WES
-514.11
342.28
-138.07
C~ll
Perylene
(2 x CB.-(CBF)3)+(4x CB.-(CB) (CBF) 2) + (2x CB.-(CBF)(CB)z)+
(12 x C.,-(H)(Coh)
Literature - Calculated =Residual
Gas phase
ArHo =
Reference
277.10
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
12. Cyclic CH"()1 (40)
Cyclopropane
(3 x C-(H)2(C)2) + (1 x Cyclopropane rsc),
(J'
=
TABLE
Reference
Literature - Calculated = Residual
Gas Phase
Apo
c; =
So
!:leS°
ArGo
InKe
:=
53.26
53.26
0.00
49KNO/ROS
55.94
237.44
55.94
237.44
-171.49
0.00
0.00
69STU/WES
69STU/WES
:=
~
104.39
:=
-42.11
=
c; =
Literature - Calculated = Residual
Gas Phase
tJ.,Ho =
c;
=
So ;::
!:leS° = .
Ar.G°
123.10
0.00
470SB/GIN
106.27
298.24
-519.62
0.00
0.00
69STU/WES
69STIJIWES
0.00
0.00
0.00
69GOO/SMI
43RUE/HUF
43RUE/HUF
156.31
204.35
!:lrS° =
AtG° =
InK! =
Reference
Reference
31.83
=
So =
Literature - Calculated;:: Residual
C~ll
6
-12.84
c;
Cyclobutane
(4 XC-(H)2(Ch) + (1 x Cyclobutane rsc), a ;:: 8
=
123.10
Liquid Phase
t1fH~ =
-156.15
34.39
62.73
0"
106.27
298.24
InKe =
Liquid Phase
!:lfRo
12. Cyclic CH"()l (40) - Continued
Cyclohexane
(6X C-(Hh(C)2) + (1 x CycJohexane rsc (unsub»,
6
887
-156.15
156.31
204.35
-613.52
26.77
-10.80
Cycloheptane
(7 x C-(H)2(Ch) + (1 x Cycloheptane rsc),
(J'
= 2
Gas Phase
tJ.rHo "'"
28.37
28.37
0.00
SOCOO/KAR
c; =
72.22
265.39
72.22
265.39
-279.85
111.81
-45.10
0.00
0.00
69STUIWES
69STU/WES
So
!:leSo
!:lrG°
InKi
=
=
=
=
1 Jterature - Calculated = Residual
!:lfHO
=
So
t1 rS o
=
=
/ltG°
=
c; =
-118.07
123.09
342.33
InKe =
Cyclopentane
(5 x C-(H)2(Ch) + (1 x Cyclopentane rsc (unsub»,
Uterature - Calculated = Re!Sidual
10
Reference
Allo=
-76.40
-76.40
0.00
59MCC/PEN
=
83.01
292.88
83.01
292.88
-388.68
39.48
-15.93
0.00
0.00
69STU/WES
69STU/WES
So =
!:l,So =
!:lrG° =
InKf
:=
-118.07
123.09
342.33
-611.85
64.35
-25.96
0.00
0.00
0.00
56FIN/SCO
69STU/wES
69STU/WES
-156.61
180.75
242.55
-711.63
55.56
-22.41
0.00
0.00
0.00
52KANCOO
56F1N/SCO
56FIN/SCO
CSHI0
(J'
Gas Phase
c;
Liquid Phase
!:lfHo =
- 156.61
C;
180.75
242.55
=
So =
AtS° =
!:ArGo =
InKf =
Cydooctane
(8 x C-(Hh(Ch) + (1 X Cyclooctane rsc), a = 8
Literature - Calculated = Residual
Liquid Phase
!:lfR o =
-105.81
C; =
So =
tJ.rS o =
4,(r =
lnKr =
128.78
204.14
-105.81
128.78
204.14
-477.41
36.53
-14.74
0.00
0.00
0.00
Reference
Gas Phase
46JOHIPRO
46DOU/HUF2
46DOU/HUF2
Gas Phase
!:lfRo = -124.39
c;
139.95
366.77
=
So =
AfSo !:ltG° =
InK!
-124.39
139.95
366.77
C.Bl6
Reference
0.00
0.00
0.00
56FIN/SCO
69STUIWES
69STU/WES
0.00
0.00
0.00
52KANCOO
56FIN/SCO
56FIN/SCO
-723.72
91.39
-36.86
Liquid Phase
!:lrHo =
c;
=
So =
!:lrS° =
!:ltG° =
InKr =
-167.74
215.48
262.00
-167.74
215.48
262.00
-828.49
79.27
-31.98
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
888
TABLE 12. Cyclic CH-Ol (40) -
TABLE 12. Cyclic CH-Ol (40) -
Continued
Continued
Cyclotridecane (Continued)
(13 x C-(H):z(C):z) + (1 x Cyclotridecane rsc)
Cyclononane
(9 x C-(H)z(C)z) + (1 x Cyclononane rsc)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Gas Phase
d,H° =
-132.76
-132.76
0.00
57KAM
Liquid Phase
dJ/o = -181.17
-181.17
0.00
52KANCOO
Liquid Phase
dfHo =
- 309.66
-309.66
0.00
Reference
6OCOO/KAM
Cyclotetradecane
(14 x C-(H)2(C)2) + (1 x Cyclotetradecane rsc)
Literature - Calculated = Residual
Reference
Cyclodecane
(10 x C-(H):z(C):z) + (1 x Cyclodecane rsc)
Literature - Calculated = Residual
Reference
Gas Phase
llfHo =
- 239.45
-239.45
0.00
57KAM
Solid Phase
dfRo = - 374.26
-374.26
0.00
6OCOO/KAM
Gas Phase
dfRo = -154.31
-154.31
0.00
57KAM
Liquid Phase
dfRo = - 206.69
-206.69
0.00
6OCOO/KAM
Cyclopentadecane
(15 x C-(H):z(C):z) + (1 x Cyclopentadecane rsc)
Literature - Calculated = Residual
Reference
301.42
-301.42
0.00
57KAM
Solid Phase
llrHo =
- 376.06
-376.06
0.00
6OCOO/KAM
Cycloundecane
(11 x C-(H):z(C):z) + (1 x Cycloundecane rsc)
Literature - Calculated = Residual
Gas Phase
llJ/o = -179.37
Liquid Phase
dfRo =
- 235.48
-179.37
-235.48
0.00
0.00
Reference
57KAM
6OCOO/KAM
Gas Phase
llfHo =
Cyclohexadecane
(16 x C-(H):z(C):z) + (1 x Cyclohexadecane rsc)
Literature - Calculated = Residual
Cyclododecane
(12 x C-(H):z(C):z) + (1 x Cyclododecane rsc)
Literature - Calculated = Residual
Gas Phase
llfHo =
- 230.25
Solid Phase
dlr = - 306.65
-230.25
-306.65
0.00
0.00
Reference
57KAM
6OCOO/KAM
Gas Phase
dfH o =
-321.67
0.00
57KAM
Solid Phase
drH o = - 403.42
-403.42
0.00
6OCOO/KAM
Cycloheptadecane
(17 x C-(H):z(C)2) + (1 x Cycloheptadecane rsc)
Literature - Calculated = Residual
Gas Phase
dfHo =
- 246.35
-246.35
0.00
Reference
57KAM
Reference
- 321.67
Cyclotridecane
(13 x C-(H):z(C)2) + (1 x Cyclotridecane rsc)
Literature - Calculated = Residual
-
Gas Phase
dfHo =
Reference
- 364.30
-364.30
0.00
57KAM
Solid Phase
llrH° = - 430.41
-430.41
0.00
6OCOO/KAM
J. PhYI. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 12. Cyclic CH-Ol (40) -
TABLE 12. Cyclic CH-Ol (40) -
Continued
C3R.
Cyclopropene
(2 x Ccr(H)(C» + (1 x C-(Hh(Cdh) + (1 x Cyclopropene rsc)
Literature - Calculated = Residual
Continued
Cyclobexene (Continued)
(2 x C-(H)2(C)2) + (2 x C-(Hh(C)(Cd» + (2 x CMH)(C»
(1 x Cyclohexene rsc), CT "" 2
276.98
0.00
276.98
62WIUBAR
CyciobuteDe
(2x Ccr(H)(C» + (2 x C-(H)2(C)(Cd
(1 x Cyclobutene rsc), CT = 2
»+
Liquid Phase
4 rHo =
- 38.20
C; =
148.36
So =
214.60
4rS° =
4.0° =
InKf =
Literature - Calculated = Residual
C~lO
+
Reference
Literature - Calculated"" Residual
Gas Phase
4po =
889
-38.78
148.36
214.60
-472.69
102.15
-41.21
0.58
0.00
0.00
Reference
69GOOISMI
77HAIJSUG2
77HAI/SUG2
Reference
CycJobeptene
(3 x C-(H)2(C)2) + (2 x C-(H)2(C)(Cd
(1 x Cycloheptene rsc)
C-,Hu
»+ (2 x Ccr(H)(C» +
Gas Phase
4po=
c; =
So =
4cS'o =
4,0° =
InKr =
156.69
67.07
263.51
0.00
0.00
0.00
156.69
67.07
263.51
-151.17
201.76
-81.39
Cyclopentene
(1 x C-(H)2(C)2) + (2 x CMH)(C»
(1 x Cyclopentene rsc (unsub», CT
c;
=
So
4cS° =
ArG°InKf =
AfHo =
CsHs
+ (2 x C-(Hh(C)(Cd » +
=2
=
c; =
So =
ArSo -4,00 =
InKf
Reference
-9.20
39CON!KIS
34.43
34.43
0.00
SOPOR/CAM
75.10
289.66
75.10
289.66
-261.33
0.00
0.00
69STU/WES
69STU/WES
112.34
6.36
122.38
201.25
6.36
122.38
201.25
-349.73
110.63
-44.63
Cyclohexene
(2 X C-(Hh(Ch) + (2 X C-(H)2(C)(Cd»
(1 X Cyclohexene rsc), (J = 2
0.00
0.00
0.00
37DOUGRE
48HUF/EAT
48HUF/EAT
»+ (2 x CMH)(C» +
Literature - Calculated = Residual
Gas Phase
AcHo =
-26.99
0.00
39CON/KIS
Liquid Phase
AcHo -74.02
-7".02
0.00
71 ROGIMCL
l,3-Cyclopentadiene
(2 x C(J (H)(C)) I (1 x C(H)z(C(J)z) -I (2 x Ccr(H)(Cd » +
(1 x 1,3-Cyclopentadiene rsc)
Literature - Calculated"" Residual
Reference
134.35
134.35
0.00
36KIS/RUE2
Liquid Phase
/lrRo =
105.98
105.98
0.00
6SHUUREI
Reference
Gas Phase
=
InKr =
-43.36
4,0°
C~8
+ (2 x Co(H)(C» + (2 x Ccr(H)(~» +
(1 x 1,3-Cyclohexadiene rsc)
-4.77
105.02
310.75
-376.!5'
107.50
=
Reference
-26.99
l,3-Cyclohexadiene
(2 X C-(H)2(C)(Cd»
So =
AcS· =
C.H I ..
CJIIO
+ (2 x CMH)(C) +
Literature - Calculated = Residual
c;
0.00
-45.32
=
AI/o=
-9.20
Cyclooctene
(4 x C-(H)2(C)2) + (2 x C-(H)2(C)(Cd
(1 x Cyclooctene rsc)
Reference
Liquid Phase
4cHo
Literature - Calculated"" Residual
Gas Phase
Literature - Calculated = Residual
Gas Phase
~IHo -
68WIB/FEN
69STU/WES
69STU/WES
-4.73
105.02
310.75
0.04
50FOR/CAM
0.00
0.00
69STU/WES
69STU/WES
Literature - Calculated = Residual
Reference
104.58
89STE/CHI
Gas Phase
AcHo =
104.58
0.00
J. Phya. Chem. Ref. Data, Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
890
TABLE
12. Cyclic CH"()1 (40) -
Continued
l,3·Cyclohexadieoe (Continued)
TABLE
CJIs
»+
(2 x C-(H)2(C)(Ct» + (2 x Co(H)(C» + (2 x Ca(H)(Cd
(1 x 1,3-Cyclohexadiene rsc)
Literature - Calculated = Residual
Liquid Phase
~fHo =" ,
71.41
c; =
144.56
so =
197.28
Il.rSo =
Il.p o =
InK!
=
12. Cyclic CH"()l (40) -
l,3,S·Cyclobeptatriene
(1 x C-(H)2(Cd)2) + (2 x Cr(H) (C) ) + (4 X Co(H)(Cd» +
(1 x 1,3,5-Cyc1oheptatriene rsc), cr = 2
Reference
Literature - Calculated = Residual
Reference
183.68
117.78
315.64
Gas Phase
71.41
144.56
197.28
-359.44
178.58
-72.04
0.00
0.00
0.00
89STE/CHI
76GEI/wOL
76GEI/WOL
co
p
"-
So =
~rS°
=
=
InK! =
~po
J,3-Cyclobeptadieoe
C7 H10
(1 x C-(H)2(Ch) + (2 x C-(Hh(C)(Cd» + (2 x C.r(H)(C»
(2 x Ca(H)(Cd» + (1 x 1,3-Cyc1oheptadiene rsc)
Literature - Calculated = Residual
+
Reference
Liquid Phase
Il.fH o =
144.98
C; =
162.76
So =
214.64
Il.fSo =
Il.po=
InKe =
Gas Phase
Il.fH o =
94.35
Continued
94.35
0.00
183.68
117.78
315.64
-246.83
257.27
-103.78
0.00
0.00
0.00
39CONIKIS
69STU/WES
69STU/WES
144.98
162.76
214.64
-347.82
248.68
-100.32
0.00
0.00
0.00
56FIN/SCO
56FIN/SCO
56FIN/SCO
39CONIKIS
Cyclooctatetraene
(8xCa (H)(Ci»+(1 X Cyclooctatetraene rsc), a
C~s
1,4-Cyclobexadiene
(4 x Ca(H)(C» + (2 x C-(Hh(Cd)2) +
(1 x 1,4-Cyclohexadiene rsc)
Literature - Calculated = Residual
Gas Phase
Il.fHo =
CaHa
=4
Reference"
104.75
104.75
0.00
89STE/CHI
Liquid Phase
ll.eHo =
69.70
c; =
145.94
So =
189.37
Il.rSo =
Il.po =
JnKe =
69.70
145.94
189.37
-367.35
179.23
-72.30
0.00
0.00
0.00
89STE/CHI
76GEI/wOL
76GEI/WOL
Gas Phase
ll.eHo =
C; =
So ::;:::
Literature - Calculated = Residual
Reference
297.61
122.01
326.77
0.00
0.00
0.00
49SCO/GRO
69STU/WES
69STU/WES
0.00
0.00
0.00
50PRO/JOH
49SCO/GRO
49SCO/GRO
297.61
122.01
326.77
-241.43
369.59
-149.09
Il.rS°
Il.po::;:::
JnKe ::;:::
Liquid Phase
Il.fH o ::;,;
254.51
C; : ;: :
185.18
So ::;,;
220.29
Il.rS° =
Il.IGo =
254.51
185.18
220.29
-347.91
358.24
-144.51
InKe ::;:::
I,S-Cyclooctadiene
(4 x Cr(H)(C» + (4 X C-(Hh(C)(Cd» +
(1 x 1,5-Cyclooctadiene rsc)
Spiropentane
CsHs
(4 x C-(H)2(C)2) + (1
Literature - Calculated = Residual
Gas Phase
Il.rHo =
101.10
101.10
0.00
=
57.70
208.11
264.35
-565.00
1l.,.G0=
JnKe =
-91.23
c;
~eSo
0.00
0.00
0.00
C-(C)4) + (1 x Spiropentane rsc),
C1
=4
Reference
76KOZlTIM
Gas Phase
Il.fHo ==
C;
Liquid Phase
Il.,HO =
57.70
=
208.11
So =
264.35
X
76KOZ!rIM
75LEBffSV
75LEBfTSV
So =
AfSo ::;,;
Apo==
InKc ==
Literature - Calculated = Residual
Reference
185.18
88.12
SOSCO/FIN2
69STU/WES
69STU/WES
282.21
185.18
88.12
282.21
0.00
0.00
0.00
-268.77
265.31
107.03
226.1':;
J. Phya. Chem. Ref. Data, Vol. 22, No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
12. Cyclic CH"()1 (40) -
Continued
Spiropentane (Continued)
(4xC-(H)2(C)2)+(IXC-(C)4)+(lxSpiropentane rsc),
Literature - Calculated = Residual
TABLE
0' =
CsHa
4
12. Cyclic CH-Ol (40) -
891
Continued
EthylcycJobutane (Continued)
(1 XC-(H)3(C»+(4x C-(Hh(C)2)+ (1 x C-(H)(C)3)+
(1 x Cyclobutane rsc)
CJ{u
Reference
Literature - Calculated = Residual
Reference
Liquid Phase
11J1° =
157.65
134.52
193.68
C; =
So =
11t,S°=
tl..<r =
InKf =
157.65
134.52
193.68
-357.30
264.18
-106.57
0.00
0.00
0.00
55FRNPRO
50SCO/FIN2
50SCO/FIN2
Liquid Phase
I1rHo ==
C;
- 58.95
=
So =
11,s° =
11.0°=
InKf ==
Gas Phase
tl.r/·r =
121.55
c; =
119.46
8,.lH
2.09
-10.29
74GOO/MOO
CsHa
MethylenecycJobutane
(3 x C-(H)2(C)2) + (1 x Ca(H)2) + (1 x Ca(C)2) +
(1 x Cyclobutane rsc)
Literature - Calculated = Residual
-48.66
168.86
240.41
-577.46
123.51
-49.82
Reference
Methylcydopentane
(1 x C-(H)3(C» +(4 x C-(Hh(C)Z)+ (1 x C-(H)(C)3) +
(1 x-cH3 corr (tertiary»+
(1 x Cyclopentane (sub) rsc). 0'
3
Literature - Calculated = Residual
74GOO/MOO
Reference
Gas Phase
Liquid Phase
ArH" ==
93.8'
131.13
C; ==
So ==
210.20
4t,S°=
tl.tG°
InKr
=
=
=
c; =
So =
tl.,s0 =
ll.o° =
InKf =
I1fHo
90.36
132.17
204.98
-346.00
193.52
-78.07
3.49
-1.04
5.22
74000/MOO
81FINIMES
81FINIMES
MethyleycJobutane
(1 x C-(Hh(C» + (3 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(1 x Cyclobutane rsc)+(lx-CH3 corr (tertiary»
Literature - Calculated - Residual
CSHIO
Reference
-106.03
109.79
339.91
Liquid Phase
tl.rHo =
-137.74
C; =
158.70
So =
247.78
tl.,s0 ==
tl.lr =
InKr ==
-108.66
109.50
339.62
-478.25
33.93
-13.69
2.63
0.29
0.29
-133.89
156.22
245.58
-572.29
36.74
-14.82
-3.85
2.48
2.20
470SB/GIN
69STUlWES
69STU/WES
69GOO/SMI
46DOU/HUF2
46DOU/HUF2
Gas Phase
~fHo
C;
=
=
3.31
95.14
Methyleneeydopentane
(1 x Ca (H)2) + (2 x C-(H)2(Ch) + (2 x C-(H)2(C)(Cd
(1 x Ca(C)2) + (1 X Cyclopentane (sub) rsc)
Liquid Phase
tl.rHo
=
So
tl.rS o
=
c; =
=
111JO =
JnKf =
- 44.48
-25.11
138.44
208.03
-473.52
116.07
-46.82
-19.37
Literature - Calculated = Residual
50HUM/SPl
»+
Reference
Gas Phase
EthyJcyclobutane
(1 x C-(H)3(C» + (4 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(1 x CycJobutane rsc)
Literature - Calculated == Residual
CJlu
Reference
12.01
6.99
95.65
5.02
- 20.08
-18.42
147.69
241.11
-1.66
75YUR/KAB
Liquid Phase
AfHo =
c; =
So ==
11t,S° =
I1tCJO =
InK! ==
61LAB/ROS
-446.18
114.61
-46.23
Gas Phase
-15.06
118.03
-11.26
74GOO/MOO
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
892
TABLE 12. Cyclic CH-Ol (40) - Continued
TABLE 12. Cyclic CH-Ol (40) -
trtUIS -l,l-Dimetbylcydopentane
(Continued)
(2 x C-(H)3(C» + (3 x C-(H)2(C)z) + (2 x C-(H)(C)3) +
(2x-CH3 corr (tertiary»+
(1 x Cyclopentane (sub) rsc), (1
18
1,I-Dimetbylcyelopentane
(2 x C-(H)3(C» + (4 x C-(H)2(C)z) + (1 x C-(C)4) +
(2x-CH3 corr (quatemary»+
(1 x Cyclopentane (sub) rsc), a = 18
Literature - Calculated =Residual
Gas Phase '
/l.fHo =
-138.24
C; = 133.30
So =
359.28
/l.rSo =
/l.,fr =
InKf
=
Liquid Phase
/l.fHo = -172.05
C; = 187.36
So -
265.01
/l."s0 =
InKf
-137.41
131.68
356.15
-598.03
40.89
-16.50
-0.83
1.62
3.13
-165.34
181.56
-6.71
5.80
49JOH/PRO
53GRO/OLI
254.12
10.89
53GRO/OLI
86TRC
69STU/WES
69STUlWES
=
AIr
=
InKf
=
Literature - Calculated = Residual
=
-133.72
132.42
359.28
-594.90
43.65
InKf =
-17.61
/l.rSo =
Liquid Phase
/:leHo =
-16.5.27
C; = 188.74
So =
269.16
/l."s0 =
A,fr =
=
SO _
4.23
1.72
6.86
86TRC
69STU/WES
69STUlWES
Liquid Phase
/l.fHo =
-168.07
c; =
189.32
So =
271.54
AeSo
/l.,G0
49JOHIPRO
53GROIOLI
53GRO/OLI
49JOII/PRO
183.66
272.61
-681.57
40.49
-16.33
5.08
-3.45
53GRO/OLI
53GRO/OLI
C,H ...
Literature - Calculated = Residual
/:lrS°=
-594.90
43.65
-17.61
-2.93
2.05
7.53
Reference
86TRC
69STU/WES
69STUlWES
Reference
-133.72
132.42
0.17
2.05
86TRC
69STUlWES
359.28
7.53
69STU/WES
=
-5.35
5.66
-1.07
49JOHIPRO
53GRO/OLI
53GRO/OLI
=
-162.72
183.66
272.61
-681.57
40.49
-16.33
Ethylcyclopentane
(1 x C-(H)3(C» + (.5 x C-(H)2(C)2) + (1 X C-(H)(C)3) +
(1 x Cyclopentane (sub) rsc), (1 = 3
Literature - Calculated = Residual
(2 X C-(H)3(C» + (3 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(2 x -CH3 corr (tertiary» +
(1 x Cyclopentane (sub) rsc), (J = 18
C,H14
-594.90
43.65
-17.61
luKe --
-2.55
ArGO =
InKr =
366.81
Reference
-162.72
-133.72
132.42
359.28
=
=
/l.,s0
J1,G0
InKf
trlUl8 -l,2-Dimetbyleyelopentane
Gas Phase
ArHo = -136.65
C; = 134.47
So =
366.81
-8.49
3.74
-2.71
(2 x C-(Hh(C» + (3 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(2 X -CH3 corr (tertiary» +
(1 x CycJopentane (sub) rsc), 0'
18
Gas Phase
/l.rHo = -133.55
C; = 134.47
UJU (tertiary» +
(1 x Cyclopentane (sub) rsc), a = 18
Gas Phase
/l.,}I0= -129.49
134.14
C; =
So =
366.14
-162.72
183.66
272.61
-681.57
40.49
-16.33
Literature - Calculated = Residual
(2 X-cH3
InK!
Liquid Phase
/l.fHo = -171.21
C; =
187.40
So =
269.90
/l.,s0 =
Reference
trtUIS -1,3-Dimetbylcydopentane
cis .1,l-Dimethylcyclopentane
(2 x C-(H)3(C» + (3 x C-(H)z(C)2) + (2 x C-(H)(C)3) +
/l."G0
Literature - Calculated = Residual
Reference
-700.06
43.38
-17.50
/l.,fr=
Continued
C,H 14
Reference
Gas Phase
J1 cHo = -126.94
-127.03
0.09
131.75
132.39
-0.64
69STU{WES
378.32
378.78
-575.40
-0.46
69STUIWES
-5.99
46JOHIPRO
53GRO/OLJ
53GRO/OLI
p=
So =
c...
J1cS° =
A,G° =
InKf =
Liquid Phase
/l.fH o = - 163.43
C; =
185.31
So =
279.91
A"s° =
J1,G0 =
InKr
B6TRC
44.53
-17.96
-157.44
186.64
277.96
-676.22
44.17
-17.82
1.33
1.95
J. Phy•• Chern. R.f. Data, Vol. 22, No.4, 1993
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893
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 13. Cyclic CH-02 (48)
TABLE 12. Cyclic CH"()l (40) - Continued
Butylcyclopentane
Propylcytiopentane
(1 x C-(H)3(C» + (6 x C-(H)2(C)z) + (1 X C-(H)(C)3) +
(1 x Cyclopentane (sub) rsc), (J' = 3
Literature - Calculated = Residual
Gas Phase
ArlfO == -147.74
154.64
c; ==
So =
417.27
ArS°=
6.r,G0 =
InKf =
Liquid Phase
-189.07
IllfO ==
216.27
c; ==
So ==
310.83
ArS° =
1lr,G0 .=
InK, =
(1 x C-(H)3(C» + (7 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(1 xCyclopentane (sub) rsc), (J = 3
Literature - Calculated = Residual
Gas Phase
AfBo = -168.28
-147.66
155.28
417.94
-672.55
52.86
-21.32
-183.17
217.06
310.34
-780.15
49.43
-19.94
-0.08
-0.64
-0.67
-5.90
-0.79
0.49
Reference
Reference
470SB/GIN
69STU/WES
69STU/WES
46JOHIPRO
65MESrrOD2
65MESrrOD2
c; =
177.49
456.22
So =
AtS° ~
AtG° =
InKe ==
Liquid Phase
6.eHo ==
245.35
c; ==
So ==
343.84
lleS°
At<~;o ==
InK[ =
-168.29
178.17
457.10
-769.70
61.20
-24.69
-208.90
247.48
342.72
-884.08
54.69
-22.06
0.01
-0.68
-0.88
69STU/WES
69STU/WES
69STU/WES
-2.13.
1.12
65MESrrOD2
65MESrrOD2
Pentylcyciopentane
(1 x C-(H)3(C» + (8 x C-(Hh(Ch) + (1 x C-(H)(C))) +
(1 x Cyclopentane (sub) rsc),
0'
C••II;,9
=3
Literature - Calculated == Residual
Reference
Gas Phase
c;
=
SO =
-188.91
200.37
495.18
At,S° =
AtG°=
InKe =
Liquid Phase
AeB o
0.01
-0.69
-1.08
69STUtwES
69STUIWES
69STIJ/WES
-234.63
277.90
375.10
-988.01
59.95
-24.18
c; =
So ==
AeS° ==
AtG° ==
InKe
-188.92
201.06
496.26
-866.85
69.S3
-28.05
=
CuRu
Hexylcyclopentane
(1 x C-(H)3(C» + (9 x C-(H)Z(C)2) + (1
(1 x Cyclopentane (sub) rsc), (J = 3
X C-(H)(C)3) +
Literature - Calculated = Residual
Gas Phase
AeRO =
-209.49
c; = 223.22
So =
534.13
ApS°=
Il tGo =
InK! =
-209.55
223.95
535.42
-964.01
77.87
-31.41
0.06
-0.73
-1.29
Reference
69STIJlWES
69STIJIWES
69STU/WES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. OOMALSKI AND E. D. HEARING
894
TABLE 13. Cyclic
CH-02 (48) - Continued
Hexylcyclopentane (Continued)
(1 x C-(H)3(C» + (9 x C-(H)2(C)2) + (1 x C--(H)(C)3) +
(1 x Cyclopentane (sub) rsc), CT = 3
Literature - Calculated = Residual
TABLE
CHHn
13. Cyclic CH-02 (48) - Continued
Nonylcyclopentane
(1 x C-(H)3(C» + (12 x C--(Hh(C)2) + (1 x C-(H)(C)3) +
(1 x Cyc10pentane (sub) rsc), 0' = 3
Reference
Literature - Calculated = Residual
Gas Phase
Liquid Phase
AJfO =
-260.36
ArBO =
::r:
308.32
So =
A,s° =
AtG°=
407.48
-1091.94
=
So =
ll,s° =
65.20
A,G°=
-1255.46
102.87
InKf =
-26.30
=
-41.50
C;
Reference
C;
InKe
-271.33
291.83
-271.44
292.62
0.11
-0.79
69STU/WES
650.95
652.90
-1.95
69STU/WES
69STIJ/WES
Liquid Phase
Heptylcyclopentane
CllH14
(1 x C-(H)3(C» + (10 x C-(Hh(C)2) + (1 x C-(H)(C)3) +
(1 x Cyclopentane (sub) rsc), CT = 3
Literature - Calculated = Residual
Reference
AfB o =
=
-337.55
399.58
So =
ll(So =
-1403.73
1l,G0=
InKe =
-32.66
c;
504.62
80.97
Gas Phase
c;
=
So =
llfSo =
lltG°=
lnKe =
-230.12
246.10
573.04
-230.18
246.84
574.58
-1061.16
0.06
-0.74
-1.54
69STUlWES
69STU/WES
69STUlWES
Decylcydopentane
(1 x C-(H)3(C» + (13 x C-(H)2(C)2) + (1 x C-(H)(C)3) +
(1 x Cyc10pentane (sub) rsc), 0' = 3
C15H30
86.20
-34.77
Liquid Phase
AeHo =
Literature - Calculated = Residual
Gas Phase
ll{H o =
- 292.33
C; 314.72
So =
689.90
-286.09
c;
338.74
439.86
So =
A,s° =
A,G° =
InKl =
ll.,s0
ll,G°
-1195.87
70.46
~28.42
=
-292.07
315.51
692.06
Reference
-0.26
-0.79
-2.16
86TRC
-4.70
SSPRAlPR02
69STU/WES
69STU/WES
-1352.61
111.21
=:
~44.86
loKI -
Liquid Phase
arHo -
OdyJeyeJopentAne
(1 x C-(H)3(C»+(U x C-(H)2(Ch) + (1 x C-(H)(C)3)+
(1 x Cyclopentane (sub) rsc), CT = 3
Literature ~ Calculated - Residual
Reference
c;
-367.98
·363.28
So =
l1,s0 =
430.00
537.00
-1507.66
ArGO ...
InKe =
-34.78
=
86.23
Gas Phase
Af1r -
- 250.71
C; -
268.99
611.99
So =
ArS°=
a,o"'InKf =
-250.81
269.73
613.74
-1158.31
0.10
69STUlWES
-0.74
-1.75
69STU/WES
69STU/WES
94.:;4
Ethylidenecyciopentane
(1 X C-(Hh(C»+ (1 xCa(H)(C»+(1 xCa(Ch)+(4xC-(H)2(C)2)
;- (1 x Cyclopentane (sub) rsc)
-38.14
Literature - Calculated = Residual
Liquid Phase
ll.fHo =
c; =
-311.82
369.16
472.24
So =
.acS- =
ll.tG° =
-1299.80
InKe ==
-30.54
Reference
Gas Phase
-24.77
123.26
75.72
.1. PhvA. Cham. Raf. DAta. Vol. 22. No.4. 1993
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895
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 13. Cyclic CH-02 (48) -
TABLE 13. Cyclic CH-02 (48) -
Continued
Ethylidenecyclopentane (Continued)
(1 x C-(H)J(C» + (1 x Co(H)(C» + (1 x Ca(C)2) + (4 x C-(H)2(C)2)
+ (1 x Cyclopentane (sub) rsc)
Literature - Calculated =Residual
Bicyclopentyl
(8 x C-(H)2(Ch) + (2 x C-(H)(C)3) +
(2xCyclopentane (sub) rsc)
Literature - Calculated =Residual
SO ==
~rS°==
-0.01
1.49
61LAB/ROS
79FUC/PEA
==
InK! =
c;
-128.28
167.54
:
::=
Liquid Phase
AfH o =
-179.33
C;
238.91
108.86
~t(;o
Pha.~e
AfH o
-56.73
182.66
268.22
-555.39
-43.91
-168.20
239.48
324.56
-907.98
102.51
-41.35
So =
~rS°
=
ArGO:
Ethenylcyclopentane
(1 x Co(Hh) + (1 x Co(H)(C» + (1 x C-(H)(C)2(Cd » +
(4x C-(H)2(Ch)+(1 x Cyclopentane (sub) rsc)
Literature - Calculated == Residual
Reference
Reference
Ga!\
Liquid Phase
~cH° ==
-56.74
C; ==
181.17
Continued
C,H l l
Reference
InKf
=
-11.13
-0.57
76GOO/LEE
76GOOILEE
1-Methy'cyciopentene
(1 x r-(H)a(C» 4- (1 x Cr-{C)2) 4- (1 x C.r-(H)(C» 4(2 X C-(Hh(C)(Cd + (1 x C-(H)2(C)2) +
(1 x Cyclopentene (sub) rsc), (J' = 3
»
Gas Phase
~r1r
=
-1.96
Literature - C.alculated
Liquid Phase
~fHo ==
- 34.81
c;
::=
So
::=
~fSo
=
~rG° =
InKr
=
=Re"iclll~t
Reference
Gas Phase
-31.55
181.45
272.87
-550.74
132.65
-53.51
-3.26
61LAB/ROS
c;
-3.81
100.83
326.35
0.12
99.22
333.07
-354.23
105.73
-42.65
-3.93
1.61
-6.72
79FUCIPEA
69STU/WES
69STU/WES
=
- 36.44
=
153.10
-34.77
157.48
226.14
-461.15
102.72
-41.44
-1.67
-4.38
69GOO/SMI
79FUC/PEA
=
So =
AtS°=
~rG° =
InKe
=
I.iquicl Phase
ll-Cyclopentylheneicosane
(2 x C-(H)3(C» + (22 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x Cyclopentane (sub) rsc)
Literature - Calculated: Residual
C1,Hs%
Reference
AtH O
C;
So
=
ArS°
=
~f(;o
=
InKe:
Gas Phase
~rlr =
c; =
-521.17
567.33
Liquid Phase
~rlr
c;
So
ArS°
ArGO
lnKl
=
==
=
=
==
==
- 648.52
-647.23
761.64
-1.29
44K.NO/HUF
3-Methylcyclopentene
(2 x Co(H)(C» + (1 x C-(Hh(C)(Cd » + (1 X C-(H)2(Ch) +
(1 x C-(Hh(C» + (1 x C-(H)(C)2(Cd» +
(1 X -eH3 corr (tertiary» +
(1 x CycJopentene (sub) rsc), (J' = 3
Literature - Calculated = Residual
887.83
-2656.26
144.73
-58.38
Gas Phase
Apo
C~10
Reference
7.36
C; =
9.29
1.93
79FUC/PEA
100.00
So
330.54
109.72
328.38
-358.92
116.30
-46.92
-9.72
2.16
69STUlWES
69STU/WES
=
'~fSo
=
l!.tC]0 :
InKf =
J. Phys. Chem. Ref. Data, Vol. 22, No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
896
TABLE
13. Cyclic CH-02 (48) -
Continued
3-Methyleyelopentene (Contillued)
(2 x Ca(H)(C» + (1 x C-(H)z(C)(Ct» + (1 x C-(H)2(C)2) +
(1 x C-(H)3(C» + (1 x C-(H)(Ch(Cd» +
TABLE
C,"lO
(J'
Literature - Calculated =Residual
= 3
Literature - Calculated =Residual
Liquid Phase
I1fH o =
- 23.68
c;
=
So =
l1eS° =
111;0 =.
InKr --
-24.35
159.69
224.81
-462.48
113.54
-45.80
0.67
61LAB/ROS
Gas Phase
I1 fH o =
-154.72
c; =
135.02
So =
343.34
l1eS° =
11"G°=
InKf ,;,.
4-Meth,yh;,ydopentenc
C""lO
(2 x Ca(H)(C» + (2 x C-(H)z(C)(Ct» + (1 x C-(H)3(C» +
(1 x C-(H)(C)3) + (1 x -CH 3 corr (tertiary» +
(1 x Cyclopentene (sub) rsc), (J' = 3
Literature - Calculated = Residual
Reference
so ....
247.90
l1eS° ~
1l"G0=
InKf
-149.23
-5.49
-2.42
-1.02
470SB/GIN
69STU/WES
69STU/WES
-185.27
183.75
-4.81
0.76
46JOH/PRO
46DOU/HUF2
246.41
1.49
46DOU/lWF2
137.44
344.36
-609.82
32.59
-13.15
-707.77
25.75
10.39
=
Allylcyclopentane; 3·Cyclopentyl.l.propene
(1 X Ca(H)2) + (1 x Cr-(H)(C» + (1 x C-(H)2(C)(Ct»
Gas Phase
e;
Reference
Reference
Liquid Phase
I1fHo = -190.08
e; = 184.51
ArHo =
=
So =
Continued
Methyleyclohexane
c,.H 14
(1 x C-(H)3(C» + (1 x C-(H)(C)3) + (1 x-cH3 corr (tertiary» +
(5 x C-(H)2(C)z) + (1 x Cyclohexane (sub) rsc), (J' = 3
(1 x-CH;, corr (tertiary»-4-
(1 x Cyclopentene (sub) rsc),
13. Cyclic CH-02 (48) -
14.77
9.50
5.27
69STU/WES
(1 x C-(H)(C)3) + (4 X C-(H)2(C)z) +
100.00
328.86
100.05
324.20
-363.10
-0.05
4.66
69STUlWES
69STUlWES
(1 x Cyclopentane (sub) rsc)
l1eS° =
ap'" =
InKr =
Literature - Calculated = Residual
CaBl4
+
Reference
117.76
-47.50
Gas Phase
Liquid Phase
111ft> =
-17.57
c; :::
So =
arS'" =
e;
-24.10
149.82
6.53
228.28
InKr
3.28
- 59.50
-57.03
202.92
202.00
308.72
-651.20
-2.47
0.92
79FUC/PEA
61LAB/ROS
Liquid Phase
-459.01
112.76
-45.48
11t.G° :::
-22.38
144.52
=
aeH· =
e;
=
So :::
lleS° =
atV" =
InKr =
1.Ethyleyclopentene
C.,Hl l
(1 x C-(H)3(C» + (3 x C-(H)Z(C)(Cd» + (1 x C-(H)2(Ch) +
(1 x Ca(H)(C» + (1 x Cr(C)2) + (1 x Cyclopentene (sub) rsc)
Literature - Calculated = Residual
Reference
71 ROG/MCL
79FUC/PEA
137.12
-55.32
Methylenecyclohexane
(1 x Ca(H)2) + (1 x Ca(C)2) + (2 x C-(Hh(C)(Cd )
(3 x C-(H)2(Ch) + (1 x Cyclohexane (sub) rsc)
Literature - Calculated =Residual
+
Reference
Gas Phase
=
c; :::
~fHo
-19.75
-20.76
119.85
1.01
79FUC/PEA
Gas Phase
!:t.rHo =
e;
Liquid Phase
I1lr :::
-58.28
Cop
188.28
So =
I1rS o =
:::
InKf =
~tG°
-60.50
186.77
257.81
-565.80
108.19
2.22
1.51
-43.64
61LAB/ROS
79FUCIPEA
-25.23
=
Liquid Phase
!:t.(Ho
-61.30
e; =
177.40
So :::
llcS° =
lltG° :::
tnKr =
-33.58
123.59
8.35
79FUC/PEA
-69.80
175.22
241.94
-581.67
103.62
-41.80
8.50
2.18
63PAS/ALM
79FUC/PEA
J. PhvA. Cham. Raf. Data. Vol. 22. No.4. 1993
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897
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
13. Cyclic CH-02 (48) - Continued
1,1-Dimethyicyclobexaoe
CaB I'
(2 x C-(H)3(C»+ (1 x C-(C)..) + (2 X-CH3 corr (quaternary» +
(5 x C-(H)2(Ch) + (1 x Cyclohexane (sub) rsc), 0' = 9
Literature - Calculated = Residual
Gag Phase
-180.87
dtlfO ==
c;
=
So =
/leS°=
/ltG° =
InKr =
154.39
365.01
Liquid Phase
/lJlo = -218.74
C; =
209.24
.'1:0
267,2.':J
deS° =
IltG°=
InKe =
-177.98
159.62
366.65
-723.84
37.83
-15.26
-216.72
209.09
254.95
-835.54
32.40
-13.07
-2.89
-5.23
-1.64
ll'ans-l,3-Dimethylcyclohex8oe (Continued)
Call.,
(2 x C-(H)3(C» + (2 x C-(H)(C)3) + (2 x -eH3 corr (tertiary» +
(4 x C-(H)2(Ch) + (1 XCyclohexane (sub) rsc), 0' = 9
Literature - Calculated = Residual
Reference
86TRC
69STU/WES
69STU/WES
13. Cyclic CH-02 (48) - Continued
TABLE
Liquid Phase
IlrHo =
-215.69
C; =
212.84
So =
276.27
/leS° ;..
/ltG° =
InKr =
-2.02
0.15
12.28
47JOH/PR02
49HUFrrOD
49HUFrrOD
-214.10
211.19
273.44
-817.05
29.50
-11.90
-1.59
1.65
2.83
Reference
47JOH/PR02
49HUF/fOD
49HUF/fOD
CaB.,
trQIJS -1,4- DimethyJcycJobexane
(2 x C-(H)3(C» + (2 x C-(H)(C)l) + (2 x -eH3 corr (tertiary» +
(4 x C-(H),(C),) + (1 x Cyclohexane (sub) rsc). (J' == 1R
Literature - Calculated == Residual
Reference
Gas Phase
ArH"'::;::
trans -l,l-Dimetbykyclobexaot
C8B.,
(2 x C-(H)3(C» + (2 x C-(H)(C)3) + (2 x -eM3 corr (tertiary» +
(4xC-(Hh(Ch)+(1 x Cyclohexane (sub) rsc), 0' = 9
Literature - Calculated = Residual
-179.87
158.99
370.91
Liquid Phase
/lJl o == -218.24
209.41
C; ==
So ==
273.22
ArSo ==
AtG° ==
InKe =
-174.29
160.36
369.78
-720.71
40.59
-16.37
-5.58
-1.37
1.13
-214.10
211.19
273.44
-817.05
29.50
-11.90
-4.14
-1.78
-0.22
470SB/GIN
69STU/WES
69STU/WES
Liquid Phase
/lrHo ::;:: -222.38
c; =
210.25
So ==
268.03
/lrS° =
/l"G0 =
InKr =
47JOH/PR02
49HUFrrOD
49HUF/fOD
C; =
So =
Ilfsa ==
~f.(;o ==
InK! =
157.32
376.23
10.22
-2.62
0.78
470SB(GIN
-214.10
211.19
273.44
-817.05
29.50
-11.90
-8.28
-0.94
-5.41
47JOH/PR02
49HUF/TOD
47HUFrrOD
Reference
-2.19
-3.04
6.45
470SB/GIN
69STU/WES
69STU/WES
69STIJ/WES
69STIJ/WES
EtbyJcycJobexane
(1 x C-(H)3(C» + (1 x C-(H)(C)3) + (6 x C-(H)2(C)2) +
(1 x Cyclohexane (sub) rsc), <1 = 3
Gas Phase
AfHo =
-171.63
C; = 158.82
So
382.58
drS'" =
/ltG"'=
Gas Phase
-174.29
160.36
369.78
-720.71
40.59
-16.37
-174.29
160.36
364.02
-726.47
42.31
-17.07
Literature - Calculated = Residual
Literature - Calculated =Residual
- 176.48
-184.51
157.74
364.80
Reference
trtms -l,3-Dimethylcyclobexane
CaB.,
(2 X C-(H)3(C» + (2 x C-(H)(C)3) + (2 x -eH3 corr (tertiary» +
(4x C-(Hh(C)2) + (1 x Cyclohexane (sub) rsc), 0' = 9
/lJfO =
=
So =
AeS° =
AtG°=
InKr ::;::
Gas Phase
/l,H0=
c; =
So =
/leS° =
IltG° =
InK, ==
C;
InKe =
Liquid Phase
IlrH'" =
- 212.13
c; =
211.79
S'" =
280.91
AeS° =
AtG° =
InKe ==
C.HI ,
Reference
167.60
160.33
383.52
-706.97
43.18
17.42
-4.03
1.51
-0.94
470SB/GIN
-208.82
214.17
278.79
-811.70
33.19
-13.39
-3.31
-2.38
2.12
46JOH/PR02
49HUF,TOD
49HUFrrOD
69STIJ/WES
69STUIWES
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
898
TABLE
13. Cyclic CH-02 (48) -
Continued
TABLE
Reference
-192.30
184.22
419.53
c; =
So =
4rSo =
t1,.o =
InKr =
0
Liquid Phase
-237.40
t1rH°
Cop
242.04
so =
311.88
4 rSo =
4,.0°
InKr
Literature - Calculated = Residual
Reference
Liquid Phase
Gas Phase
4 rHo =
Continued
Pentylcyciobexane (Continued)
(1 X C-(H}:;(C» + (1 X C-(H)(C)3) + (9 x C-(H)2(C)2) +
(1 x Cyclohexane (sub) rsc), u == 3
Propykyclobexane
(1 X C-(H)3(C» + (1 X C-(H)(C)3) + (7 X C-(Hh(C)2) +
(1 x Cyclohexane (sub) rsc), u = 3
Literature - Calculated = Residual
13. Cyclic CH-02 (48) -
=
-188.23
183.22
422.68
-804.12
51.52
-20.78
-4.07
1.00
-3.15
-234.55
244.59
311.17
-915.63
38.44
-15.51
-2.85
-2.55
0.71
65FIN/MES
69STUlWES
69STUIWES
4rHo ==
-286.01
305.43
375.93
-1123.49
48.96
-19.75
c; =
SO =
4rS° =
4,.0°
=
InKe ==
700002
65FIN/MES
6.5FINIl\1ES
Dodecylcyclohexane
(1 x C-(H}:;(C» + (1 x C-(H)(C)3) + (16 x C-(Hh(C)2) +
(1 x Cyclohexane (sub) rsc)
Literature - Calculated =Residual
C1aHu
Reference
Gas Phase
t1fHo
C;
Butylcyclohexane
(1 x C-(H)3(Q) + (1 x C-(H)(C)J) + (8 x C-(H)2(C)2) +
(1 x Cyclohexane (sub) rsc). u == 3
Literature - Calculated = Residual
Reference
Gas Phase
4fHo =
- 213.10
C; =
>
So =
t1rS° =
t1,.o II =
InKr =
207.11
458.48
Liquid Phase
t1rHo = - 263.09
C; =
271.04
So =
344.97
4eS o =
t1,GII =
InKe =
-208.86
206.11
461.84
-901.27
59.85
-24.15
-4.24
1.00
-3.36
-260.28
275.01
343.55
-1019.56
43.70
-17.63
-2.81
-3.97
1.42
65FIN/MES
69STUIWES
69STUIWES
t1rS° =
t1,.o 0 =
InKe =
-229.49
229.00
50l.()(}
Liquid Phase
4eHo =
-467.56
C;;
=
So
=
615.50
J1rS° ==
t1,.o 0 =
InKe
=
-373.90
389.23
-4.80
78FUC/PEA
-466.12
518.37
602.59
-1851.01
85.76
-34.59
-1.44
4OMOO/REN
12.91
49PAR/MOO
46JOHlPR02
65FIN/MES
65FIN/MES
Literature - Calculated == Residual
Reference
Gas Phase
t1 f H O =
Literature - Calculated = Residual
229.95
497.44
- 378.70
I-Methylcyclohexene
C,H 12
(1 x C-(H)3(C» + (1 x Ccr-(Ch) + (1 x-CH3 corr (tertiary» +
(1 x Co(H)(C» + (2 x C-(H)2(C)(Cd» + (2 x C-(H)2(C)2) +
(1 x Cyclohexene rsc)
Pentylcyclobexaae
(1 x C-(H)3(C» + (1 x C-(H)(C)3) + (9 x C-(Hh(C)2) +
(1 x Cyclohexane (sub) rsc), u == 3
Gas Phase
J1{Ho =
C; =
So =
=
=
0.95
-3.56
CllHn
Reference
- 43.26
Liquid Phase
!lrH o ==
-81.17
C; =
SO =
4 rS o =
t1,.o 0 =
InKe
-41.47
127.11
-1.79
6OCAM/ROS
-80.46
183.46
239.49
-584.12
93.69
-37.80
-0.71
61LAB/ROS
69STUIWES
69STIJIWES
-998.43
68.19
-27.51
J. Phvil. Cham. R.f. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
13. Cyclic CH-02 (48) -
Continued
l-Etbylcyclohexene
(1 x C-(H)3(C» + (3 x C-(Hh(C)(Cd + (1 x C.r(C)z) +
(1 x Cr(H)(C» + (2 x C-(H)2(C)2) + (1 x Cyclohexene rsc)
»
Literature - Calculated = Residual
Gas Phase
/lrll° =
c; =
- 63.43
CaH14
-3.34
6OCAMIROS
=
/l,so =
/l,G0 =
InK! =
-104.01
212.75
271.16
-688.76
101.34
-40.88
-2.68
61LABIROS
Literature - Calculated = Residual
Gas Phase:
/lfHo
C,H Ui
(1 X Cr(H}z) + (1 x Cr(H)(C» + (1 X C-(H)2(C)(Cd»
+
(1 x C-(H)(C)3) + (5 x C-(H)2(C)z)+(1 x Cyclohexane (sub) rsc)
Literature - Calculated = Residual
Liquid Phase
IlfHo = - 666.09
c; =
So =
tJ.tS° =
/l,G0=
~
-672.88
6.79
(2 x C-(H)3(C»
+ (2 x C-(H)(C)3) + (22 x C-(H)z(C)2) +
(1 x Cyclohexane (sub) rsc)
Literature - Calculated = Residual
Liquid Phase
/lrll° =
233.47
c; =
So =
/leSo =
.Q,o. =
InKc =
-108.41
229.53
309.55
-786.68
c;
3.94
79FUC/PEA
-541.11
572.38
=
Liquid Phase
tJ.fHo =
-674.04
c; =
So =
dcS o =
126.14
At<] ..
-50.88
InKl
EtbyJideoecyciobexane
(1 x C-(H)3(C» + (1 x Co(C)2) + (1 x Ca(H)(C» +
(2 x C-(H)2(C)(CJ» + (3 x C-(H)2(C)2) +
(1 x Cyclohexane (sub) rsc)
=
=
-672.88
758.75
856.28
-2687.81
-1.16
Gas Phase
drll° =
128.49
11·Cyciobexylbeneicosane
(2x C-(H)3(C» + (2x C-(H)(C)3)+ (23 x C-(H):z(C)2)+
(1 x Cyclohexane (sub) rsc)
InKr
=
Gas Phase
IlcHo =
c; =
-561.74
595.27
Liquid Phase
dlRo =
-689.94
Liquid Phase
drll°=
c; :;:.
-108.11
203.76
207.93
267.63
-692.29
98.30
-39.65
-4.17
Reference
Reference
-65.84
146.68
C; =
44KNO/HUF
-51.83
Literature - Calculated =Residual
Literature - Calculated = Residual
:=:
Reference
Gas Phase
-62.95
172.46
c; =
So =
dfSo =
/l,G0 =
44KNO/HUF
758.75
856.28
-2687.81
128.49
-51.83
9-Cyclohexyleicosane
Reference
Gas Phase
C;
Reference
-541.11
572.38
c;
1nKc
Allylcyclohexane
13. Cyclic CH-02 (48) - Continued
3-Cydohexyleicosane
(2 x C-(Hh(C» + (2 x C-(H)(C)3) + (22 x C-(H)2(C)2) +
(1 x Cyclohexane (sub) rsc)
Reference
147.74
Liquid Phase
/lfHo =
- 106.69
c; =
so
-60.09
TABLE
899
79FUC/pEA
S ..
atS°
6.tG°=
InKf =
-698.61
789.17
8.67
44KNO/HUF
888.66
-2791.74
133.75
-53.95
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
900
TABLE
13. Cyclic CH-02 (48) -
Continued
13-Cydobexylpentacosane
(2 X C-(H)3(C» + (2 X C-{H)(C)3) + (27 X C-(Hh(C)2) +
(1 x Cyclohexane (sub) rsc)
TABLE
13. Cyclic CH-02 (48) -
Continued
cis -Decalin
C•.H18
(2 X C-(H)(C)3) + (8 X C-(Hh(C)2) + (1 X cis-Decalin rsc)
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas Phase
titH°=
c; =
I,
=
InK!
=
Gas Phase
AcHo =
c; =
,
-644.26
-40.38
39.84
-40.38
39.84
0.00
0.00
69STU/WES
69STU/WES
-219.40
232.00
265.01
-967.53
69.07
-27.86
0.00
0.00
0.00
6OSPEIROS
57MCC/FIN
57MCC/FIN
686.83
Liquid Phase
tirHo =
-792.45
c;
Reference
Reference
So =
ti,s° =
ti,G° =
-801.53
910.85
1018.18
-3207.46
154.77
-62.43
9.08
46PAR/WES
Liquid Phase
tirHo =
-219.40
c; =
232.00
So =
265.01
A,s° =
tieG°=
InK!
=
trans-Decalin
CltB1I
(2 x C-(H) (C)J) + (8 x C-(Hh(C)2)+ (1 xtrans-Decalin rsc)
cis -Hexahydroinda8
(2 X C-(H)(C)3) + (7 x C-(H)2(C)2) +
(1 xcis-Hexahydroindan rsc)
Literature - Calculated = Residual
Literature - Calculated =Residual
Reference
Gas Phase
ti(Ho =
Gas Phase
-127.24
tifH" ==
Liquid Phase
tifHo = -173.26
c;
214.18
So =
265.47
A,s° =
ti,G° =
InK, =
-43.57
40.04
-43.57
40.04
0.00
0.00
69STU/WES
69STU/WES
Liquid Phase
AcHo =
-230.60
228.49
c; =
So =
264.93
ti,s° =
titG°=
InKc =
-230.60
228.49
264.93
-967.61
57.89
-23.35
0.00
0.00
0.00
6OSPEIROS
57MCCIFIN
57MCC/FIN
c;
-127.24
-173.26
214.18
265.47
-830.76
74.43
-30.02
0.00
0.00
0.00
0.00
Reference
==
6OBRO/ROS
6OBRO/ROS
72FIN/MCC
72FIN/MCC
Bicyclo[2.2.2) octane
(2 x C-(H)(Ch) + (6 x C-(Hh(Ch) +
IrtuI.c-R.yahydrnindan
(1 x Bicyclo[2.2.2]octane rsc)
(2 X C-(H)(C)3) + (7 x C-{H)2(C)2) +
(1 x trans-Hexahydroindan rsc)
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas Phase
Apo=
-131.59
Gas Phase
ti(Ho
-131.59
0.00
Reference
Reference
-99.00
6ORRO/ROS
-99.00
0.00
71WON/WES
0.00
71WON/WES
--------
Liquid Phase
c;
Liquid Phase
AcH° ,..
-176.36
-176.36
0.00
6OBRO/ROS
c; =
209.70
258.86
209.70
258.86
-837.37
73.30
-29.57
0.00
0.00
72FIN/MCC
72FIN/MCC
So =
AtS°=
A.,G0=
InKc
=
157.69
So "'"
ti,s°
=
Solid Phase
tirHo =
-146.90
83.05
-876.87
-146.90
J. Phy•. Chern. Ref. Data, Vol. 22, No.4, 1993
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901
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
13. Cyclic CH-02 (4S) -
Continued
Adamaotaoe; Tricyclo[3.3.1.13•7]decane
(4 X C-(H)(C)3) + (6 x C-(H)z(C)2) + (1 x Adamantane rsc)
Literature - Calculated = Residual
Gas Phase
deHo = -134.60
Solid Phase
dfHo = -197.20
-134.60
-197.20
0.00
0.00
TABLE
C.oH16
l,2-Paracyclophaoe
C.,".6
(S x CB-(H)(CB)z) + (4 x cs-( C) (CB)2) + (4 x C-(H)z( C)(CB» +
(1 x 2,2-Paracyclophane rsc)
Reference
Literature - Calculated = Residual
70MAN/RAP
70MAN/RAP
Gas Phase
AeHo =
So
InKe
Literature - Calculated = Residual
-8S.95
244.77
-0.07
146.70
252.34
265.6S
146.70
252.34
265.68
-870.73
406.31
-163.90
0.00
0.00
0.00
=
AcS° =
AtG° =
Bicyclo [3.3.3] uodecane
(2 x C-(H)(C)3) + (9 x C-(H)2(C)2) +
(1 x Bicyclo[3.3.3]undecane rsc)
- SS.95
244.70
0.00
=
-152.55
0.00
75PARISTE
Solid Phase
A(H o =
C;
129.37
129.37
0.00
69SHI/MCN
26.15
324.26
26.15
324.26
0.00
0.00
69SHI/MCN
69SHI/MCN
Reference
170.50
170.50
000
6QSHT/MCN
Solid Phase
A,Ho =
78.50
c; =
240.60
78.50
0.00
69SHI/MCN
240.60
0.00
69SCH/MCN
Indane
C,H.o
(4 x Co-(H)(CO)2) + (? X Cor-(Cur)(Co)z) + (2 ~ C-(H)z(C)(CD» +
(1 x C-:{H)Z(C)2) + (1 x Cyclopentene rsc (unsub»
Literature - Calculated = Residual
Gas Phase
o
AfH =
60.90
C,~ ~
2,2-Metaparacydopbaoe
C.,".6
(S x CB-(H)(Cs)z) + (4 x CB-(C)(CB)z) + (4 x C-(H)2(C)(CB» +
(1 Xmeta corr)+(1 x2,2-Metaparacyclophane rsc)
Literature - Calculated = Residual
Reference
Gas Phase
ArHo
Reference
75PARISTE
2,2-Metacydopbaoe
C1,"16
(S x Cs-{H)(CB)z) + (4 x Cs-{C)(CB)Z) +(4 x C-(H)z(C)(C8 » +
(2xmelll corr)+(1 x2,2-Metacyclophane rsc)
Gas Phase
AfHo =
BONIS/SAK
70AND/WES2
70ANDlWES2
3,3-Paracyclophaoe
C1aHzo
(8 x CB-(H)(CB)z) + (4 x C B-(C)(CB)2) + (4 x C-(H)2(C)(CB » +
(2 x C-(H)Z(C)2) + (1 x 3,3-ParacycJophane rsc)
Gas Phase
AfHo =
Literature - Calculated =Residual
SONIS/SAK
Reference
Literature - Calculated = Residual
Solid Phase
ArHo = -152.55
Reference
Solid Phase
c; =
Gas Phase
AfHo =
13. Cyclic CH-02 (4S) - Continued
218.40
21S.4O
0.00
69SHI/MCN
130.90
261.50
130.90
261.50
0.00
0.00
69SHI/MCN
69SHI/MCN
Liquid Phase
arHo =
10.71
C;
Reference
56.31
102.02
4.59
61 STU/SIN
10.'10
0.31
61STU/SIN
==
So ==
AcS° =
170.16
279.95
-424.56
arGo.,.
JnKe ==
-55.26
136.98
Solid Phase
ArHo =
c; =
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
902
TABLE
13. Cyclic CH-02 (48) -
Continued
TABLE
Indene
c,~
(4 x CB-(H)(CB)z) + (2 x C Br-(CBF)(CB)2) + (1 x Ca(H)(Cd +
(1 x Ca(H)(C» + (1 x C-(H)2(Cd)2) +
(1 x 1,3-Cyclopentadiene rsc)
»
Literature - Calculated = Residual
Bicycio[l.I.O]butane
(2 x C-(H)2(C)2) + (2 x C-(H)(Ch) +
(I x Bicyclo[1.1.0]hutane rsc)
Literature - Calculated = Residual
Liquid Phase
110.42
afHo =
165.19
117.05
-1.89
-6.63
Reference
Reference
Gas Phase
afH o =
163.30
14. Cyclic CH-03 (47)
217.10
217.10
0.00
68WIB/FEN
Liquid Phase
arHo =
193.70
193.70
0.00
73SUN/WUL
37DOUGRE
61STU/SIN
Bicyclopropyl
CJl10
(4 x C-(H)2(C)2) + (2 x C-(H)(C)J) + (2 x cyclopropane(sub) rsc)
Literature - Calculated = Residual
Reference
129.40
127.04
2.36
66BEE/LUT
Liquid Phase
arH o =
95.90
80.70
15.20
66BEE/LUT
Gas Phase
arH o =
BicycJo [3.1.0] hexane
(4 x C-(H)2(C)2) + (2 x C-(H)(C)J) +
(1 x Bicyclo[3.1.0]hexane rsc)
Literature - Calculated = Residual
Gas Phase
afHo =
Liquid Phase
afH o =
Reference
38.30
38.30
0.00
70CHNMCN
5.10
5.10
0.00
70CHNMCN
BicycJo [2.2.11 hepta-2.S-diene; Norbomadiene
(4 x Co(H)(C» + (2 X C-(H)(C)(Cd)2)+ (1 X C-(H)2(C)2) +
(1 x Bicyclo[2.2.1]hepta-2,5-diene rsc)
Literature - Calculated = Residual
Gas Phase
afH o =
Reference
247.60
247.60
0.00
78STE4
Liquid Phase
arHo =
213.80
213.80
0.00
78STE4
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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C,HII
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
14. Cyclic CH-03 (47) -
TABLE 14. Cyclic CH-03 (47) -
Continued
Tetracyclo[3.2.~'.0"-6Jbeptane;
Continued
Bicyclo [4.1.0J beptane
(5 x C-(Hh(C)2) + (2 x C-(H)(C)3) +
(1 x Bicyclo[4.1.0]heptane rsc)
Quadricyclane
(1 x C-{H)2(C)2) + (6 x C-(H)(C)3) +
(1 x Tetracyclo[3.2.()2.7.0".6]heptane rsc)
Literature - Calculated = Residual
903
Literature - Calculated = Residual
Reference
Reference
Gas Phase
Arll° =
1.50
1.50
0.00
67BOY/SHI
- 36.80
-36.80
0.00
67BOY/SHI
339.10
339.10
0.00
78STE4
302.10
302.10
0.00
78STE4
A,H o ==
Reference
I-Methylbicyclo [3.1.0) hexane
(1 x C-(H)3(C» + (4 X C-(H)2(C)Z) + (1 X C-(H)(C)J) +
(1 x Bicyclo[3.1.0]hexane rsc) + (1 X C-(C)4) +
(1 x-CHJ corr (quaternary»
Liquid Phose
Liquid Phase
All o =
Tricyclo[2.2.1.~6] heptane
(3 x C-(H)2(C)2) + (4 X C-(H)(C)3) +
(1 x Tricyc1o[2.2.1.()2·6]heptane rsc)
Literature - Calculated = Residual
Literature - Calculated =Residual
Reference
Gas Phase
62.10
4r/fO --
62.10
0.00
78STE4
Gas Phase
AcHo =
1.50
11.85
-10.35
71KOVI1M
Liquid Phase
ArRo =::
-33.20
-24.14
-9.06
71KOVI1M
Liquid Phase
tJ.t1I 0
43.40
-
43.40
0.00
78STE4
Bicyclo[2.2.1]bept-2-ene; Norbornene
(2 x Ccr(H)(C» + (3 x C-(H)2(C)2) + (2 x C-(H)(C)J) +
(1 x Bicyclo[2.2.1 ]hept-2-ene rsc)
C7H,o
cis -l,2-Diethylcyclopropane
Literature - Calculated = Residual
Reference
(2 x C-(H)3(C» + (3 x C-(H)2(C)z) + (2 x C-(H)(C)J) +
(lxcyclopropane(sub) rsc) + (1 x cis (unsat) corr)
Literature - Calculated == Residual
Gas Phase
AcHo
=
91.20
Liquid Phase
4{Ho =
Solid Phase
4rH o =
91.20
0.00
Gas Phase
A,Ro =
-37.95
Liquid Phase
aeRO =
-79.90
-80.10
48.95
53.50
53.50
0.00
C,H l l
Literature - Calculated = Residual
-61.60
-61.60
0.00
70LUP
trans -1,2-Diethylcyclopropane
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x cyclopropane(sub) rsc)
Reference
78STE4
Literature - Calculated = Residual
Gas Phase
6.(Ho :::
Reference
-42.80
Liquid Phase
Liquid Phase
l1r1fO =
0.20
78STE4
Bicyclo[2.2.1Jheptane; Norbomane
(5 x C-(H)2(C)2) + (2 X C-(H)(C)3) +
(1 x Bicyclo[2.2.1]heptane rsc)
Gas Phase
AeHo =
Reference
78STE4
AeHo :::
-92.80
-83.30
-85.37
2.07
70LUP
Solid Phase
ArlfO =
-102.00
-102.00
0.00
78STE4
J. Phys. Chem. Ref. Data, Vol. 22, NO.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
904
TABLE
14. Cyclic CH-03 (47) -
Continued
TABLE
Pentacyclo[4.2.0.()2,s.()3·8.04,7]octane ; Cubane
(8 x C-(H)(C)3) + (1 x Pentacyclo[4.2.0.02•5 .Q3,8.04,7]octane rsc)
Literature - Calculated = Residual
14. Cyclic CH-03 (47) -
Continued
Vinylcyclohexane
(1 x Ccr(H)z) + (1 x Ccr(H)(C» + (1 X C-(H)(C)2(Cd» +
(5 x C-(H)2(Ch) + (1 X Cyclohexane (sub) rsc)
Reference
Literature - Calculated = Residual
Reference
Gas Phase
Gas Phase
/lrRo =
665.30
665.24
0.06
89KIR/CHU
/lrHo =
c;
-48.90
=
-42.53
159.24
-6.37
79FUC/PEA
-82.93
208.98
273.70
-686.22
121.67
-49.08
-5.77
61LAB/ROS
Solid Phase
/lrRo =
585.00
585.00
0.00
89KIR/CHU
Liquid Phase
/lrRo =
c;
BicycJo[2.2.2]oct-2-ene
(2 x Ccr(H)(C» + (4 x C-(H)z(C)z) + (2 x C-(H)(C)z(Cd» +
(1 x Bicyclo[2.2.2]oct-2-ene rsc)
Literature - Calculated = Residual
CsHI2
=
20.50
20.50
0.00
SO
/lrSo =
/l1.(JO =
InKe =
Reference
Gas Phase
/lrRo
- 88.70
=
70WON/WES
Bicyclo [4.2.0] octane
(6 X C-(H)z(C)2) + (2 x C-(H)(C)3) +
(1 x Bicyclo[4.2.0]octane rsc)
Literature - Calculated = Residual
Solid Phase
/lcH° =
- 23.30
-23.30
0.00
71WON/wES
2· Methylenebicyclo [2.2.1] heptane
(1 x C cr(H)2) + (1 x Ccr(C)2) + (1 x C-(H)2(C)(Cd » +
(1 x C-(H)(Ch(Cd » + (3 x C-(H)2(C)2) + (1 x C-(H)(C)J) +
(1 x Bicyclo[2.2.1 ]heptane rsc)
Literature - Calculated = Residual
-25.40
-25.40
0.00
70CHNMCN
Liquid Phase
/lrHo =
- 68.20
-68.20
0.00
70CHNMCN
CsHI2
Reference
Bicyclo [5. 1.0] octane
(6 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x Bicyclo[5.1.0]octane rsc)
Gas Phase
/lrRo
Reference
=
28.78
Literature - Calculated = Residual
Reference
Liquid Phase
/lrRo
-4.10
-6.41
2.31
69SKU/KOZ
16.70
0.00
70CHNMCN
- 60.30
-60.30
0.00
70CHNMCN
Liquid Phase
2-Methylbicyclo[2.2.1] hept-2-ene
deHo =
(1 x C-(H)3(C»
16.70
+ (3 x C-(H)2(C)2) + (1 x Ccr(Ch) + (1 x Cd-(H)(C»
+
(2 x C-(H)(C)2(Cd» +(1 x Bicyclo[2.2.1]hept-2-ene rsc)
Literature - Calculated = Residual
Reference
cis -Bicyclo[3.3.0]octane
(6 x C-(Hh(C)2) + (2 x C-(H) (Ch) +
(1 x cis-Bicyclo[3.3.0Joctane)
Literature - Calculated = Residual
Reference
55.84
-92.90
-92.90
0.00
70CHAlMCN
136.00
0.00
70CHAlMCN
Liquid Phase
/lrRo
4.50
8.95
-4.45
71KOZ(fIM
Liquid Phase
/lrHo =
136.00
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905
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 14. Cyclic CH-03 (47) -
TABLE 14. Cyclic CH-03 (47) -
Continued
Liquid Phase
AfRO = -195.10
trans -Bicycio[3.3.0]octane
(6 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x trans -Bicyclo[3.3.0]octane)
c;
=
So =
Literature - Calculated = Residual
Gas Phase
aJlo
=
- 66.60
Liquid Phase
tJ.po = -109.20
-66.60
-109.20
0.00
0.00
Reference
-186.27
214.08
Continued
-8.83
304.99
AeS° =
AtG° =
1nKc =
-785.50
47.93
-19.33
7OCHA/MCN
70CHAJMCN
cis -1-Ethyl-3-methylcyclopentane
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x -CH3 corr (tertiary» + (1 x Cyclopentane (sub) rsc)
Literature - Calculated =Residual
CSH14
I-Methylbicyclo[4.1.0] heptane
(1 x C-(H)3(C»+ (1 x C-(C)4)+ (1 X-CH3 corr (quaternary»+
(1 x C-(H)(C)3) + (S x C-(H)2(C)2) +
(1 x Bicyclo[4.1.0]heptane rsc)
Literature - Calculated =Residual
71GOO
Reference
Gas Phase
-152.09
c;
155.31
Reference
Liquid Phase
Gas Phase
dfRo =
All o
-20.80
-24.95
4.15
71 KOZlfIM
c;
19440
=
So =
alSO =
ArC
Liquid Phase
afHo ==
-59.90
-66.04
6.14
71 KOZfl1M
cis -l-Eth)'I-2.-mf!th)'ll'J'clnpentane
(2 X C-(Hh{C» + (4 x C-(H)z(C)z) + (2 x C-(H)(C)3) +
-8.13
71000
47.Q3
-19.33
lnKe =
trans -1-EthyJ-3-methylcyciopentane
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(H)(Ch) +
(1 x Cyclopentane (sub) rsc) + (1 x-CH3 corr (tertiary»
{lx-cH3 COIT (tertiary»+ (1 x Cyclopentane (sub) rsc)
Literature - Calculated == Residual
0
-186.27
214.08
304.99
-785.50
Reference
Literature - Calculated = Residual
Reference
Gas Phase
-152.09
c; =
Gas Phase
155.31
-152.09
c; =
Liquid Phase
AfRO =
-190.80
c; =
-186.27
-4.53
71GOp
Liquid Phase
AfRO =
-196.00
214.08
So =
c;
304.99
dfS =
-785.50
=
So =
atG Q =
47.93
-19.33
arS° ::::
tJ.tG°::::
Q
InKc =
InKf
trans - t-:Elhyl-l-melhylcyclopentane
=
Literature - Calculated =Residual
-9.73
71GOO
214.08
304.99
-785.50
47.93
-19.33
Reference
l-Ethyl.l-methylcyclopent8ne
(2 x C-(Hh(C» + (5 x C-(H},.(C),) + (1 x C-(C)4) +
(lx-CH3 corr (quaterna:ry»+ (1 x CycJopentane (sub) rsc)
Literature - Calculated == Residual
Gas Phase
c; =
Uquid Phase
apQ = -195.10
(;; =
So =
6.,s0 =
-186.27
CsH.,
(2x C-(H)3(C» + (4 x C-(H)2(C)Z) + (2 x C-(H)(C)3) +
(lx-CH3 corr (tertiary»+ (1 x Cyclopentane (sub) rsc)
Iltf/"=
155.31
C,H!,
Reference
-1!)Z.U9
155.31
-186.27
Z14.08
Gas Phase
-8.83
71GOO
deHo =
C; =
-153.48
154.57
304.99
-785.50
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
906
TABLE
14. Cyclic CH-03 (47) - Continued
l-Ethyl-l-metbylcyclopentane (Continued)
(2 x C-(H)3(C» + (5 x C-(H)z(C)z) + (1 x C-(C)4) +
(lx-CH3 carr (quaternary»+ (1 x Cyclopentane (sub) rsc)
Literature - Calculated = Residual
-186.68
211.98
286.50
-803.99
53.03
-21.39
c; =
so =
I1f So
=
=
C.,Hu;
14. Cyclic CH-03 (47) -
Continued
trans -2,3-Dimethylbic:yclo[2.2.1] heptane
(2 x C-(H)J(C» + (3 X C-(H)z(C)z) + (4 x C-(H)(C)3) +
(1 X Bicyclo[2.2.1 ]heptane rsc)
Literature - CalCUlated = Residual
Reference
Reference
Gas Phase
Liquid Phase
I1 fHo = \, ,....193.80
I1tG°
TABLE
InKf ==
-7.12
I1fH o =
71GOO
- 107.50
-107.20
-0.30
70VAR/BEL
-146.10
-4.10
71 KOZlI'IM
Liquid Phase
I1 fH o
-
150.20
7,7-Dimethylbicyclo [2.2.1] heptane
Phenylc:yclopropane
(2 x C-(H)z(C)z) + (5 x CB-(H)(Cs)z) + (1 x Cs-(C)(Cs)z) +
(1 X C-(H)(C)z(CB + (1 x cyclopropane(sub) rsc)
C 9H 1o
»
Literature - Calculated = Residual
(2x C-(H)3(C»+ (4 x C-(H)z(C)z) + (2x C-(H)(Ch)+ (1 x C-(C)4) +
(2x-CH3 corr (quaternary»+
(1 x Bicyclo{2.2.1]heptane rsc)
Reference
Literature - Calculated = Residual
Gas Phase
I1 fH o =
150.50
Liquid Phase
100.30
I1 fH o =
152.86
99.26
-2.36
1.04
82FUClHAL
61KOS/LUK
cis -Bic:ycJo [6.1.0]nonane
Gas Phase
I1fH o =
-115.41
Liquid Phase
I1fH o ==
-153.08
Reference
Solid Phase
(7 x C-(H)2(C)Z) + (2 x C-(H)(C)3) +
(1 x cis-Bicyclo[6.1.0]nonane rsc)
I1cHo
Literature - Calculated =Residual
-148.20
162.30
14.10
75KOVBYC
Reference
Bicyclo[3.3.1]nonane
(7 x C-(H):,(C)l) + (2 x C-(H)(C),) +
(1 x BicycJol3.3.1]nonane TSC)
-31.20
-31.20
0.00
78COR/PER
Literature - Calculated =Residual
Reference
Liquid Phase
I1Jr
=
- 80.30
-80.30
0.00
78COR/PER
+
trlUlS-( )-Bic:ydo [6.1.0] nonane
(7 x C-(H)Z(C)2) + (2 x C-(H)(C)3) +
Gas Phase
tlfH o =
-127.50
-127.50
0.00
77PAR/STE
Solid Phase
tlrHo =
- 178.20
-178.20
0.00
77PAR/STE
(1 xtr.cans-Bicyclo[6.1.0]nonane rsc)
Literature - Calculated =Residual
Reference
Cyclopentylcyclohexane
(9 x C-(H)z(Ch) + (2 x C-(H)(C)J) +
(1 x CycJopentane (sub) rsc) + (1 x CycJohexane (sub) rsc)
Gas Phase
I1r110
=
-39.70
-39.70
0.00
CuH»
78COR/PER
Literature - Calculated =Residual
Reference
Liquid Phase
I1r11 0
=
- 82.40
-82.40
0.00
78COR/PER
Gas Phase
=
c; -
I1 rHo
-168.85
19.5.48
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
14. Cyclic CH-03 (47) -
Continued
Cydopentylcydobexane (Continued)
(9 x C-(Hh(Ch) + (2 x C-(H)(C)3) +
(1 x Cyclopentane (sub) rsc) + (1 x Cyclohexane (sub) rsc)
Literature - Calculated = Residual
TABLE
C u H2&
~Jr
c;
= - 230.20
=
So =
A,s° =
AtG°=
InKr =
-219.58
267.01
325.39
-1043.46
91.53
-36.92
-10.62
61KOZ/SKU
Literature - Calculated = Residual
Gas Phase
ArHo =
- 289.20
c;
=
Liquid Phase
A.fH o =
- 353.00
c;
=
So ::
AcS° ::
Cydopentylcyclobeptane
(to x C-(H)2(C)2) + (2 x C-(H)(C)3) +
(1 x Cy\;;}opc;utane (l:iub) Hi~) + (1 x Cydoheptanc rsc)
Literature - Calculated = Residual
CllH:~2
~1J0=
InKr
::
Reference
-270.75
274.78
-18.45
78FUC/PEA
-337.47
366.27
440.69
1331.35
59.47
-23.99
-15.53
4OMOO/REN
Reference
Bicyclohexyl
(10 x C- (H);.!(C);,/) I (2 x C-(H)(Ch) -f
(2 x Cyclohexane (sub) rsc)
Gas Phase
162.75
204.05
c; =
Liquid Phase
AcHo = - 226.30
291.45
AfSo =
348.56
1156.60
=
Literature - Calculated =Residual
Reference
Gas Phase
-219.75
c; So
Continued
Heptylcyclohexsne
(1 x C-(H)3(C» + (11 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(1 x Cyclohexane (sub) rsc)
Reference
Liquid Phase
14. Cyclic CH-03 (47) -
907
~lJo=
125.09
InK! =
-50.46
-6.55
61KOZ/SKU
-209.42
-6.28
78MON/ROS
-2.74
76GOO/LEE
223.-12
Liquid Phase
A.rHo =
-273.70
c;
=
So =
~fSo =
A,G°=
Dicyclopentylmetbane
(9 x C-(H)2(C)z) + (2 X C-(H)(C)3) +
(2x Cyclopentane (sub) rsc)
InKr =
Literature - Calculated = Residual
-270.96
294.54
326.22
-1178.94
80.54
-32.49
Reference
BicycioheptyJ
ClJIu
(12 x C-(H)2(C)2) + (2 x C-(H)(C)3) + (2 x Cycloheptane rsc)
Gas Phase
AJ/o=
c;
==
-148.91
190.43
Literature - Calculated = Residual
Reference
Gas Phase
Liquid Phaie
AJr = -205.10
c; =
So =
4.£So
=
AtG°
=
InK!
=
Arl.JO
-193.93
269.90
356.94
-1011.91
107.77
-43.47
-11.17
61 KOZ/SKU
c;
=
197.22
=
240.56
Liquid Phase
ArHo =
- 285.00
=
So =
ArS° =
A"G° =
c;
InKc
-271.30
343.42
372.56
13.70
61KOZlSKU
-1405.22
147.67
-59.57
J. Phya. Chem. Ret. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
908
TABLE
14. Cyclic CH-03 (47) -
Continued
TABLE
cis-Diphenylqclopropane
CIsH ...
(10 x CB-(H)(CB)2) + (2 x Cu-(C)(CB)2) + (1 x C-(H)2(C)z) +
(2 x C-(H)(C)2(CB» + (1 X cyclopropane(sub) rsc)
14. Cyclic CH-03 (47) -
Continued
9,9' -Biantbracene
CuIII8
(18 x CB-(H)(CB)2) +(2 x Cr(CB)(CSF)2) + (8 x CBrlCSF)(CB)2)
Literature - Calculated = Residual
Literature - Citll:ulateu = Re:siuual
Gas Phase
Il rHo =
Gas Phase
IlJJO =
Reference
RefcIcm;t;:
454.30
454.30
0.00
58HOYIPEP
326.20
326.20
0.00
51MAG/HAR
261.66
Solid Phase
Il rHo =
Liquid Phase
Il,fJO =
178.80
-0.33
179.13
61KOZ/LUK
9,9' -Biphenanthrene
trtms -Dipbenylcyclopropane
(10 x Co-(H)(CB)2) + (2 x Cu-(C)(CB)2) + (1 x C-(H)2(C)2) +
(2 x C-(H)(Ch(Cs » + (1 X cyclopropane(sub) rsc)
Literature - Calculated =Residual
CUH14
Culll8
(IH x CB-(H)(Csh) + (2 x CB-(CS}z(CBF»
Literature-Calculated =Residual
+ (8 x COr(CSF)(CBh)
Reference
Reference
Solid Phase
Il fHo =
212.80
212.80
0.00
51MAG/HAR
261.66
Liquid Phase
!lfHo =
166.20
Hexaphenylethane
(6 x CB-(C)(CB)2) + (30 x Cr(H)(CS)2) + (2 x C-(C)(CB)3)
-12.93
179.13
61KOZ/LUK
Literature-Calculated =Residual
Cl~14
trans, trtms-t,4-Diphenyl-l,3-butadiene
»
(2 x Ca(H)(Ct» + (2 x Ca(H)(Cs + (2 x CB-(Cd )(CB)2) +
(10 x Co-(H)(CB)2)
Literature - Calculated =Residual
=
c; =
=
=
Liquid Phase
IlcHo =
c; =
So =
lleS° =
IlrG°=
InKc -
Solid Phase
IlrG°=
tnKe
=
511.80
=
511.80
Literature-Calculated = Residual
208.56
372.36
323.82
-682.02
411.90
-166.16
!leS°=
!lrG° =
Q
IlfHo
299.56
238.50
Uquid Phase
AfHo =
c; =
c; =
So =
ArS =
Solid Phase
0.00
36BEN/CUT2
1,1,4,4.Tetraphenylbutane
Cullu
(20 x Cr(H)(CB)2) + (2 x C-(H)z(C)2) + (4 x Cr(C)(CB)2) +
(2 x C-(H)(C)(CBh)
IlJJO
InKr
Reference
Reference
Gas Phase
So
C3d13e
178.80
175.96
2.84
303.90
53COO/HOI2
Solid Phase
163.30
IlcHo =
c; =
Reference
145.44
577.84
620.40
-1237.74
514.47
-207.53
160.18
3.12
53COO/HOI
440.50
294.50
-711.34
388.05
-156.53
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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909
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
14. Cyclic CH-03 (47) -
TABLE
Continued
1,2' -DinapbtbylmetbaDe
CuBu.
(1 x C-(H)z(CB)z) + (2 X C B-{C)(CB)2) + (4 X CBr(CBF)(CBh) +
(14x Cs-(H)(CO)2)
15. Alcohols (69)
Methanol; Metbyl alcobol
CH,O
(1 xC-(Hh(C»+(1 xQ-(H)(C»,
(J'
= 3
Literature -- Calculated - Residual
Literature - Calculated = Residual
Reference
Gas Phase
AfH o =
-201.10
C; =
43.89
So =
239.70
ll.rS° =
ll.,{J0 =
InKt =
Gas Phase
AJr =
274.59
Liquid Phase
Il,Ho =
c;
189.38
408.71
=:
So =:
t1fSo =
394.99
-770.12
418.99
-169.02
6.rG° ....
InKf =
=
c; =
So =
ArSo =
AtG° =
InK,
=
162.00
154.18
313.56
306.35
-858.76
410.22
-165.48
0.49
0.00
0.01
32ROS
69STU/WES
69STUlWES
0.61
0.01
0.00
85MAJ/SVO
71CARIWES
71CARIWES
Liquid Phase
ll.fH o
C;
Solid Phase
drHo
201.59
43.89
239.69
-129.72
-162.91
65.72
7.82
78000
=
- 238.50
-239.11
=
81.13
127.19
81.12
So =
ArS° =
A,{JD =
InKr =
127.19
-242.21
-166.89
67.32
Ethanol; Ethyl alcohol
(1 x C-(H)3(C» + (1 x Q-(H)(C» + (1 x C-(Hh(O)(C»,
Literature - Calculated = Residual
CZH60
(J'
= 3
Reference
Gas Phase
c;
So
ll.rSD
ll.tG°
=
=
=
=
-235.30
65.44
282.59
InK,
Liquid Phase
ArHo
-277.60
C; = 112.50
So =
159.86
ll.tS° =
ll.,{J0 =
InK,
=
-234.49
64.22
283.12
-222.60
-168.12
67.82
-0.81
1.22
-0.53
32ROS
69STU/WES
69STUlWES
-274.91
114.76
159.78
-345.93
-171.77
69.29
-2.69
-2.26
0.08
85MAJ/SVO
77HAI/SUG
77HAI/SUG
2.Propenol; Allyl alcohol
(1 x C..-(H),) + (1 x C..-(H)(C») + (1 x C-(H),(O)(Cd » +
(1 x Q-(H)(C», 0' ;;; 1
Literature - Calculated = Residual
C3&O
Reference
Gas Phase
c; =
So =:
AcS o =
AIO°
=
inKf =
-124.50
76.02
307.57
-124.18
76.02
307.56
-203.89
-63.39
25.57
-0.32
0.00
0.01
38DOl/GRE
69STUIWES
69STUIWES
J. PhY8. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
910
TABLE
15. Alcohols (69) - Continued
TABLE
Liquid Pha~e
AcHo =
-171.10
C; =
138.91
Literature - Calculated = Residual
Reference
-3.78
0.00
49GEUSKI
1881REI
Propanol; n- Propyl alcohol
(1 x C-(H)3(C» + (1 x C-(H)z(C)z) + (1 x Q-(H)(C» +
(1 x C-(Hh(O)(C», 0' = 3
Literature - Calculated =Residual
c;
so
InKf
Reference
Gas Phase
= - 255.10
C; =
So =
t1tS° =
A,G° =
InK, =
87.11
324.80
Liquid Phase
AcHo = - 302.60
C; =
143.80
SO =
192.80
IltS° =
t1tG°
InK!
=
=
Reference
Gas Phase
-167.32
138.91
=
=
-294.70
132.88
402.54
-296.38
132.89
400.60
-514.05
143.12
57.73
lleS° =
A,G°
ArHo
Continued
PentanoJ; n ·Penty) alcohol
C5HuO
(1 x C-(H)3(C» + (3 x C-(H)2(C)Z) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», 0' = 3
2-PropenoJ; Allyl alcohol (Continued)
(1 x Cr(H)z)+(1 x Ca(H)(C»+ (1 x C-(H)z(O) (Cd» +
(1 x O-(H)(C», 0' ;::: 1
Literature - Calculated = Residual
15. Alcohols (69) -
-255.12
87.11
322.28
-319.75
-159.79
64.46
0.02
0.00
2.52
-300.64
145.18
192.16
-449.87
-166.51
67.17
-1.96
-1.38
0.64
61SNE/SKI
69STU/WES
69STU/WES
=
Liquid Phase
IlfHo ==
- 351.60
C; = 208.14
So =
258.90
-352.10
206.02
256.92
-657.73
-156.00
62.93
t1eS° =
AtG° =
InKr =
1.68
66WAD2
1.94
69STU/WES
69STU/WES
0.50
2.12
1.98
75 MOS/DEK
68COUILEE
68COU/LEE
-0.01
Hexanol; n -Hexyl alcohol
(1 x C-(H)3(C» + (4 x C-(Hh(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», a = 3
61SNE/SKI
68COU/LEE
68COU/LEE
Literature - Calculated = Residual
C,"l"O
Reference
Gas Phase
c; =
so =
-315.90
155.77
441.50
lleS° =
Butanol; n -Butyl alcohol
(1 x C-(H)3(C» + (2 x C-(H)z(C)z) + (1 x C-(H)2(O)(C» +
(1 x O-(H)(C», 0' = 3
C..Hu»O
-317.01
155.78
439.76
66WAD2
1.11
-0.01
1.74
69STU/WES
69STU/WES
0.33
6.06
-1.90
89VES/BAR
29KEL
-611.20
-134.78
Il,(r =
JnK( =
54.37
Liquid Phase
Literature - Calculated = Residual
Gas Phase
IlcHo =
- 275.01
C; =
110.00
So =
363.17
ArSO =
1l,G0 =
InKr =
-275.75
110.00
361.44
-416.90
-151.45
61.09
0.74
0.00
1.73
Reference
66WAD2
69STU/WES
69STU/WES
AfHo =
- 377.50
C;
=
242.50
287.40
InKr
=
So =
lleSo =
A,G° =
-377.83
236.44
289.30
-761.66
-150.74
60.81
75MOSIDEK
C7Hl~
Heptano); n -Hepty) alcohol
(1 x C-(Hh(C» + (5 x C-(H)2(C)z) + (1 x C-(H)z(O)(C» +
(1)( O-(H)(C», 0' = 3
Liquid Phase
IlcHo = -327.20
C;
177.16
So =
225.70
AeS o =
4,00 =
InKr =
-326.37
175.60
224.54
-553.80
-161.26
65.05
-0.83
1.56
1.16
Literature - Calculated =Residual
69MOSIDEK
65COU/HAL
65COU/HAL
Reference
Gas Phase
- 336.50
-337.64
1.14
77MANISEL
=
178.66
178.67
-0.01
69STUIWES
~
480.'15
478.92
1.53
69STU/WES
4fHo =
C;
so
!leS° =
A,G° =
InK!
=
-708.35
-126.44
51.01
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 15. Alcohols (69) -
TABLE 15. Alcohols (69) -
Continued
Heptaool; "-Heptyl alcohol (Continued)
C,H1,O
(1 X C-(H)3(C» + (5 x C-(H)z(Ch) + (1 x C-(H)z(O)(C» +
(1 x D-(H)(C», (J' = 3
Literature - Calculated = Residual
Continued
Decano); n -Decyl alcohol
(1 x C-(H)3(C» + (8 x C-(H)z(C)2) + (1 x C-(Hh(O)(C»
(1 x Q-(H)(C», (J' = 3
Literature - Calculated = Residual
Reference
Cu,llnO
+
Reference
Gas Phase
Liquid Phase
flrH° =
- 403.30
SO =
270.80
325.90
c; =
911
fl,s° =
flrG° =
InKr =
-403.56
266;86
321.68
-865.59
-145.48
58.69
0.26
3.94
4.22
75MOS/DEK
89VES/BAR
56PAR/KEN
c;
=
So =
-396.60
247.32
597.31
A,s°=
atG°=
InKf =
Octanol; n-Odylalcohol
CSH180
(1 x C-(H)3(C» + (6 x C-(H)z(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», 0' = 3
Literature - Calculated = Residual
Reference
Liquid Phase
AfHo =
-478.10
c;
=
ArGO
=
So =
A.tS" ==
InK! =
-399.53
247.34
596.40
-999.81
-101.44
40.92
2.93
-0.02
0.91
-480.75
358.12
418.82
-1177.38
-129.71
52.33
2.65
79SVE
69STUlWES
69STU/WES
75MOS/DEK
Uas Phase
c; =
So =
11.s°
=
-355.60
201.54
519.40
AtG° =
InKr =
Liquid Phase
- 426.50
flJfD =
C; =
304.00
So =
A,s°=
tt.,o0=
InK!
=
-358.27
201.56
518.08
-80j.jO
-118.11
47.64
2.67
-0.02
1.32
-429.29
297.28
354.06
-969.52
-140.23
56.57
2.79
6.72
77MAN/SEL
69STUIWES
69STUIWES
Undecanol
(1 x C-(H)3(C» + (9 x C-(H)z(C)2) + (1 x C-(H)z(O)(C»
(1 x Q-(H)(C», a = 3
Literature - Calculated = Residual
75MOSIDEK
89VESIBAR
Gas Phase
AfHo =
- 422.20
C; = 270.20
636.30
So ==
tt.tS°
=
atG°=
InKf =
-420.16
270.23
635.56
-1096.96
-93.10
37.56
-2.04
-0.03
0.74
-506.48
388.54
451.20
-1281.31
-124.46
50.20
1.68
18.46
C u H)40
+
Reference
69STU/WES
69STU/WES
69STU/WES
Liquid Phase
Nonanol; n -Nonyl alcohol
(1 x C-(H)J(C» + (7 x C-(H)2(C)2) + (1 x C-(H)z(O)(C»
(1 x Q-(H)(C», a = 3
Literature - Calculated =Residual
C9HlOO
+
Reference
tt.rHo
=
C; =
- 504.80
407.00
So =
A,s° =
atG° =
InK, =
75MOS/DEK
90ZABIRUZ
Gas Phase
tt.rHo
= - 375.50
C; ,..
So
=
t1cS° =
Af(P =
224.43
558.35
InKe --
Liquid Phase
AIr .... -453.60
c; =
-378.90
224.45
557.24
Dodecanol; n -Dodecyl alcohol
CuHuO
(1 x C-(H)J(C»+(10x C-(H)2(C)2) +(1 x C-(H)z(O)(C»+
(1 X G-(H)(C». C1 = 3
-109.77
Utt;ralure - Calculated
44.28
=Residual
Reference
Gas Phase
-4's's.02
327.70
So =
386.44
-1073.45
134.97
54.45
=
77MAN/SEL
69STU/WES
69STU/WES
-90266
arSo ""
ArGO,..
InKf
3.40
-0.02
1.11
1.42
7,SMOS/DEK
AfB"
C;
So
=
=
=
AcS° =
At<)" =
InKf
-4.36.60
293.09
675.21
-440.79
293.12
674.72
-1194.11
-84.77
34.19
4.19
-0.03
0.49
79SVE
69S11J/WES
69STUIWES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
912
TABLE 15. Alcohols (69) - Continued
TABLE
Dodecanol; ,,-Dodecyl alcohol (Continued
CuH160
(1 x C-(H)3(C»+ (lOX C-(H)2(C)2) + (1 x C-(H)2(O)(C»+
(1 x O-(H)(C», (J' = 3
Literature - Calculated = Residual
Liquid Phase
Il.J-fO =
-528.50
438.30
C; =
So =
ll.eSo =
1l.,G0=
InKe =
-532.21
418.96
483.58
-1385.24
-119.20
48.08
3.71
19.34
Tridecanol; ,,-Tridecyl alcohol
C13H280
(1 x C-(H)3(C» + (11 x C-(Hh(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», (J' = 3
Literature - Calculated = Residual
Gas Phase
Il.J-fO =
C;
=
So =
315.85
711.82
Il.rS° =
1l.,G0 =
InKf =
-461.42
316.01
713.88
-1291.26
-76.43
30.83
-0.16
'-2.06
Tetradecanol; ,,-Tetradecyl alcohol (Continued)
Cl~300
(1 x C-(H)3(C» + (12 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», (J' = 3
Literature - Calculated = Residual
Reference
75MOS/DEK
9OZAB/RUZ
Reference
69STUlWES
69STUlWES
15. Alcohols (69) - Continued
Liquid Phase
ll.eHo =
-579.70
3.97
So =
Il.rS° =
1l.,G0 =
InKe =
-583.67
479.80
548.34
-1593.11
-108.69
43.84
Solid Phase
Il.fHo =
-628.18
C; =
388.00
C; =
426.32
So =
Il.rS° =
1l.,G0=
InKf =
-632.32
381.66
381.66
386.16
-1755.29
-108.98
43.96
4.14
6.34
44.66
C; =
C;
So =
Il.rS° =
1l.,G0=
InKf =
91STE/CHI
74MOS/MOU
91STE/CHI
Reference
Gas Phase
-557.94
449.38
515.96
-1489.18
-113.94
45.96
=
91STE/CHI
Pentadecanol; ,,-Pentadecyl alcohol
C15H310
(1 x C-(H)3(C» + (13 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», (J' = 3
Literature - Calculated = Residual
Liquid Phase
Il.fHo =
Reference
Il.fso =
1l.,G0=
InKf =
-502.68
361.79
792.20
-1485.56
-59.76
24.11
Liquid Phase
ll.eH o =
Cop
So =
Il.fSo =
Il.tG°=
InKe =
-609.40
510.22
580.72
-1697.04
-103.43
41.72
Solid Phase
Il.fHo =
- 658.20
C; =
400.00
So =
Il.rS° =
1l.,G0 =
InKe =
- 661.73
403.58
409.17
-1868.59
-104.61
42.20
c;
=
SO =
361.58
790.73
-0.21
-1.47
69STU/WES
69STU/WES
3.53
-3.58
75MOS/DEK
74MOS/MOU
Solid Phase
ArH°
C;
= - 599.40
=
So =
ASO =
378.00
-602.91
359.74
363.15
3.51
18.26
75MOS/DEK
74MOS/MOU
-164L()()
1l.,G0=
InKf =
-113.35
45.73
Tetradecanol; ,,-Tetradecyl alcohol
C14H300
(1 x C-(H)3(C» + (12 x C-(Hh(C)2) + (1 x C-(H)2(O)(C» +
(1 x O-(H)(C», (J' = 3
Literature - Calculated = Residual
Gas Phase
Il.J-fO =
- 474.80
C; =
338.74
So =
751.78
Il.rS° =
1l.,G0=
InKe =
-482.05
338.90
753.04
-1388.41
-68.10
27.47
7.25
-0.16
-1.26
Reference
91STE/CHI
69STU/WES
69STUlWES
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913
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE
15. Alcohols (69) - Continued
Hexadecanol; It -Hexadecyl alcohol; Cetyl alcohol
(1 X C-(H)3(C» + (14 x C-(Hh(C)Z) + (1 x C-(H)z(O)(C»
(1 x o-(H)(C», a = 3
Literature - Calculated = Residual
C 1Jl340
+
-523.31
384.68
831.36
-1582.71
-51.42
20.74
Liquid Phase
!lJr =
c; =
SO ==
!leS° =
!l,G0=
InKe =
-635.13
540.64
613.10
-IS00.97
-98.17
39.60
Solid Phase
dtH°== -686.30
422.00
c; =
So =
AfSo =
A.o°=
InKf =
-691.14
425.50
432.18
-1981.89
-100.24
40.44
6.31
-0.21
-1.67
65DAV/KYB
69STUJWES
69STUJWES
So =
AeS° =
A,G°=
InKf =
Solid Phase
AtH° ==
c; =
So =
d"s° ==
A.o°=
InKf =
--
c;
=
So =
deS° =
d,G° =
InKf =
430.20
907.59
4.84
-3.50
75MOS/DEK
74MOS/MOU
C.7HJ4iO
+
-564.57
430.46
909.68
-1777.01
-34.75
14.02
So =
deS° =
d,G° =
InK! =
-686.59
601.48
677.S6
-200S.S3
-87.66
35.36
Solid Phase
dfBo =
c; =
So =
dfSo =
!l.o0 ==
InKf ==
-749.96
469.34
478.20
-220S.49
-91.50
36.91
c; =
C1aH3IO
+
Reference
-0.26
-2.09
69STUJWES
69STUlWES
Nonadecanol; It -Nonadecyl alcohol
C.,u...O
(1 X C-(H)3(C» + (17 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x Q-(H)(C», a = 3
Reference
Literature - Calculated == Residual
Reference
Gas Phase
Gas Phase
c; =
deBo =
Liquid Phase
dfHo =
Literature - Calculated =Residual
Liquid Phase
AJr =
Literature - Calculated =Residual
Reference
Heptadecanol; It -Heptadecyl alcohol
(1 x C-(H)3(C» + (15x C-(Hh(C)2) + (1 x C-(H)2(O)(C»
(1 x (}-(H)(C», (J' = 3
So =
AcS°=
A.o°=
InKc =
Octadecanol; It -Octadecyl alcohol
(1 x C-(H)3(C» + (16 x C-(H)2(C)2) + (1 x C-(H)2(O)(C»
(1 x Q-(H)(C», a = 3
Gas Phase
Gas Phase
AtH°= -517.00
384.47
c; =
So ==
829.69
dfSo =
d,G° =
InKf =
c; =
15. Alcohols (69) - Continued
407.35
868.64
-543.94
407.57
870.52
-1679.86
-43.09
17.38
-660.86
571.06
645.48
-1904.90
-92.91
37.48
-720.55
447.42
455.19
-2095.19
-95.87
38.67
-0.22
-1.88
69STU/WES
69STU/WES
c; =
So =
Ar,S° =
dtG° =
InK(
Liquid Phase
!lfH o =
c;
SO
=
AeS° =
dtG°=
InKf =
Solid Phase
AfBo =
c; =
So =
AeS° =
AtG°=
InK! =
453.08
946.55
-585.20
453.35
948.84
-1874.17
-26.42
10.66
-0.27
-2.29
69STU/WES
69STUJWES
-712.32
631.90
710.24
-2112.76
-82.40
33.24
-779.37
491.26
501.21
-2321.79
-87.13
35.15
-'-
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
914
TABLE
15. Alcohols (69) -
Continued
TABLE
Eicosanol; n -Eicosanyl alcohol
C~20
(1 x C-(H)J(C» + (18 x C-(Hh(C)z) + (1 x C-(H)z(O)(C» +
(1 x O-(H)(C», (J = 3
Literature - Calculated = Residual
c;
=
So =
!J.rso =
475.97
985.50
!J.rG°:
InKe:
-605.83
476.24
988.00
-1971.32
18.08
7.29
2-Methyl-l-butanol
C,HuO
(2 x C-(H)3(C» + (1 X C-(H)z(C)z) + (1 x C-(H)(C)3) +
(1 x -CH3 corr (tertiary» + (1 x C-(H)2(O)(C» + (1 x Q-(H)(C»
Reference
Literature - Calculated = Residual
Gas Phase
!J.rHo =
- 301.20
Gas Phase
-0.27
-2.50
69STUlWES
69STUlWES
c;
=
Liquid Phase
!J.fH o = - 356.60
c; =
So =
!J.rS°
Liquid Phase
!J.fHo =
c;
So =
!J.rS° =
!J.rG° :
InKf
lltG° =
InKe =
-738.05
662.32
742.62
-2216.69
-77.14
31.12
=
=
15. Alcohols (69) - Continued
Reference
-300.81
132.92
-0.39
85MAJ/SVO
-355.20
203.04
251.57
-663.08
-157.50
63.54
1.40
65CHNROS
C,HuO
3-Methyl-l-butanol; Isoamyl alcohol
(2 x C-(H)3(C» + (1 x C-(H)Z(C)2) + (1 x C-(H)(C)3) +
(2 x -CH3 corr (tertiary» + (1 x C-(Hh(O)(C» + (1 x Q-(H)(C»
Solid Phase
-808.78
513.18
524.22
-2435.09
-82.76
33.38
c; :
So =
!J.cSo =
!J.t<]0=
InK, =
Literature - Calculated = Residual
Gas Phase
llcHo:
c;
2-Methyl-l-propanol; Isobutyl alcohol
C..H100
(2x C-(H)3(C»+ (1 x C-(H)(C)3)+ (2 X-CH3 corr (tertiary»+
(1 x C-(H)z(O)(C» + (1 x O-(H)(C»
Literature - Calculated: Residual
Gas Phase
!J.cHo: - 283.80
-1.36
c; =
Liquid Phase
!J.fH o =
-334.70
c; = 181.00
So :
214.51
!J.,So :
arGo"",
InKe =
Reference
Reference
- 300.80
=
-303.07
132.92
2.27
85MAJ/SVO
-357.38
203.04
251.57
-663.08
0.98
6.46
65CHAlROS
45ZHD
Liquid Phase
llrHo =
- 356.40
C; =
209.50
So =
!J.t,S0 =
litl7°=
JnKe =
-1~9.6R
64.42
66WAD2
Benzenemethanol; Benzyl alcohol; Phenylcarbinol
(5 x CB-(H)(CB)2) + (1 x CB-(C)(CB)z) + (1 x Q-(H)(C» +
(1 x C-(Hh(O)(CB»
-331.65
172.62
219.19
-559.15
-3.05
8.38
-4.68
-164.94
66.54
6OSKI/SNE
6OSKI/SNE
68COU/LEE
C,HIIO
Literature - Calculated =Residual
Reference
100.42
100.40
-0.02
26MAT
160.71
215.94
160.71
214.62
0.00
1.32
Gas Phase
!J.fR o ::
Liquid Phase
!J.fH o
C;
=
=
54PAR/MAN
75NIC/WAD
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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915
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
15. Alcohols (69) -
Continued
TABLE
2-Ethyl-t-hexanol
(2x C-{H)3(C»+ (4x C-(H)2(C)2) + (1 X C-(H)(C)3)+
(1 X C-{H)2(O)(C» + (1 x O-{H)(C»
15. Alcohols (69) -
l-Butanolj sec-Butyl alcohol
C..H100
(2 x C-{H)3(C» + (1 x C-{H)2(Ch) +
(1 x C-{H)(O)(C)z (alcohols,peroxides» + (1 x Q-(H)(C» +
(1 x-CH3 C'nrr (tertiary»,
Literature - Calculated = Residual
Continued
(J'
= 9, 'T\ = 2
Reference
Literature - Calculated = Residual
f.iqnid
000 Phase
c; =
c;
- 342.60
=
197.40
213.10
So ==
AeS° ==
Liquid Phase
ArHo =
- 432.80
c;
Ph~~
/lfHo
-360.44
201.59
11tH" =
=
So =
/lrS° =
~tG°=
InKe =
-2.59
60TJE
InKe
-342.23
197.85
213.04
-0.37
-0.45
0.06
=
2-Pentanol
C5H llO
(2 x C-{H)3(C» + (2 x C-(H)z(C)z) +
(1 X C-(H)(O)(C)z (alcohols,peroxides» + (1 x Q-(H)(C» +
(1 '){-CH3 corr
(terti~ry», 0'
9, "l = 2
Literature - Calculated = Residual
2-Propanol; IsopropyJ alcohol
C3HSO
(2 x C-(H),(C» + (1 x C-(H)(O)(C)z (alcohols,peroxides» +
(lxQ-(H)(C»+(2x-CH3 corr (tertiary», (J = 18
Literature - Calculated == Residual
Reference
Gas Phase
drH o
=
c; =
So =
ArS° =
AtG°=
InK, =
-272.80
88.74
309.91
- 274.47
89.58
309.06
-332.97
-175.20
1.67
-0.84
0.85
66WAD2
=
c; =
So =
/leS° =
AtG° =
InKr =
154.43
180.58
-3tR.68
167.43
180.66
-461.37
-181.12
73.06
c;
- 312.00
==
-313.47
So
drS° =
AtG° =
135.36
398.90
-515.75
-159.98
InKe =
64.42
1.47
85MAI/SVO
1.76
74SAC/PES
Liquid Phase
ArHo =
r;
70.67
-3tK10
Gas Phase
AeHo =
0.58
-13.00
-0.08
61SNE/SKI
- 366.20
-367.96
==
12R.27
So =
drS° =
AtG°=
InKr =
245.42
-669.23
-168.43
67.94
63AND/COU2
63AND/COU2
3-Pentanol
(2 x C-{Hh(C» + (2 x C-(H)z(C)z) +
(1 x C-(H)(O)(C)z (alcohols,peroxides» +
(1 x O-{H)(C», 0' = 3
Literature - Calculated = Residual
l-ButanoJ; see-Butyl alcohol
C..RloO
(2 x C-{H)3(C» + (1 x C-(H)2(C)2) +
(1 x C-{H)(O)(Ch (alcoho)s,peroxides» + (1 x Q-(H)(C» +
(1 ')( -CH3 corr (tertiary»). (J' = 9, "l == 1.
Literature - Calculated =Residual
Reference
c;
=
So =
/leS° :.:
/ltG°=
InKe :.:
-292.70
113.30
359.03
-292.84
112.47
359.74
-418.59
-168.04
67.78
0.14
0.83
-0.71
C5H U O
Reference
Gas Phase
AfHo =
c;
-314.60
-311.21
85MAJ/SVO
135.36
So =
ArS° =
-512.37
Atf;° =
-158.45
402.28
InKr
Gas Phase
drHO :.:
Reference
69STU/WES
69STU/WES
Liquid Phase
AfRO
91STE/CHI
71AND/CON
71AND/CON
-565.30
-173.69
70.06
lltG°=
-430.21
294.30
348.71
-974.87
-139.55
56.29
Reference
63.92
91STE/CHI
69STU/WES
69STU/WES
Liquid Phase
drHo =
c;
so
=
=
drS° =
AtG° =
InKf
=
-
368.60
240.00
-365.78
228.27
245.42
-669.23
-2.82
11.73
74SAC/PES
76CON/GIN
-166.25
67.06
J. Phya. Chem. Ref. Data, Yol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
916
TABLE
15. Alcohols (69) - Continued
TABLE
2-Hexanol
CJll"O
(2 X C-(H)3(C» + (3 x C-(H)2(Ch) +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 x Q-(H)(C» +
(1 x-CH3 corr (tertiary», a = 9,,, = 2
Literature - Calculated = Residual
=
AJr
c;
-329.90
=
So =
Il.rso =
Iltf]° =
InKr =
Liquid Phase
Il.rHo = - 388.40
c;
So
Il.rSo
Iltf]°
InKr
=
=
=
=
=
-334.10
158.25
438.06
-612.90
-151.36
61.06
4.20
-393.69
258.69
277.80
-773.16
-163.17
65.82
5.29
85MAJ/SVO
=
SO(J/mol'K) =
Il.rS°(J/mol·K) =
1l."G0 =
InKr =
Liquid Phase
ll.J/o = - 392.40
C; =
286.00
So =
Il.rS° =
Iltf]° =
InKe =
Liquid Phase
Il.rHo = -394.70
c;
=
InKr =
74SAC/PES
CJll"O
Reference
-331.84
158.25
438.06
-612.90
-151.36
61.06
4.27
c;
=
InKe
=
So =
Il.rS° =
Il.tG°=
So =
Il.rS° ...
-396.79
255.71
272.45
-778.51
-164.68
66.43
0.39
2-Methyl-2-propanol; tert-Butyl alcohol
(3 x C-(H)3(C)) + (1 x C-(O)(C)3 (alcohols.peroxides) +
(1 x o-(H)(C»+(3 x-CH3 corr (quaternary», a = 81
Literature - Calculated ... Residual
Gas Phase
Reference
Gas Phase
IlrH o = -312.60
c; =
113.39
So =
326.27
Il.,s0 =
1l,G0 ...
InK!
=
C..u100
Reference
-313.29
0.69
66WAD2
111.08
2.31
69SnJlWES
322.32
-456.01
-177.33
3.95
69STUlWES
715~
-340.79
158.28
424.33
c; =
SO(J/mol'K)
=
-626.63
1l.tf]°(J/mol·K) =
-153.96
62.11
InKr =
74SACIPES
85MAJ/SVO
76CON/GIN
Literature - Calculated =Residual
ASO(J/moJ·K)
Reference
-338.53
158.28
424.33
-626.63
-151.70
61.20
c; ...
4-Methyl-2-pentanol
Cdll.tO
(3 x C-(H)3(C» + (1 x C-(H)2(C)2) +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 x Q-(H)(C» +
(1 x C-(H)(C)3) + (3 X -CH3 Clirr (tertiary», a
27, 1'1 = 2
llJ/o=
74SAC/PES
Gas Phase
Liquid Phase
Il tHO =
- 396.40
-0.89
27.31
Reference
2-Methyl-3-pentanol
CJll"O
(3 x C-(H)3(C» + (1 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(I x Q-(H){C» + {I x C-{H){O){C)2 (alcohols,peroxides» +
(2 x -eH3 corr (tertiary», a = 27,,, = 2
1l."G0=
InKe ...
-391.51
258.69
277.80
-773.16
-160.99
64.94
-398.97
255.71
272.45
-778.51
-166.86
67.31
Literature - Calculated = Residual
Literature - Calculated = Residual
c;
Literature - Calculated = Residual
So =
Il.rSo =
Iltf]° =
3-Hexanol
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x o-(H)(C» +
(1 x C-(H)(O)(Ch (alcohols,peroxides», a = 9, 1'1 = 2
Gas Phase
Il.rHo =
4-Methyl-2-pentanol (Continued)
C~l"O
(3 X C-(H)3(C» + (1 x C-(H)2(C)2) +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 x o-(H)(C» +
(1 x C-(H)(C)3) + (3 X -CH3 corr (tertiary», a = 27, 1'1 = 2
Reference
Gas Phase
15. Alcohols (69) - Continued
J. Phy•• Chern. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 15. Alcohols (69) -
Continued
TABLE
l-Metbyl-l-propanol; teri-Butyl al~obol (Continued)
(3 x C-(H)3(C»+ (1 xC-(O)(C)3 (alcohols,peroxides»+
(1 xO-(H)(C»+ (3X-cH3 corr (quaternary», (T = 81
Literature - Calculated = Residual
Liquid Phase
AJfO = -359.20
c; = 219.66
So ==
171.31
afSo ==
A,!r ==
InKr ==
-358.63
219.66
171.31
-607.03
-177.65
71.66
-0.57
0.00
0.00
C.JIIOO
=
c; =
So =
-365.90
146.11
170.87
A,s°=
AtG° =
InKe =
-365.18
146.12
183.92
-594.42
-187.95
75.82
l,2-Ethanediol; Ethylene glycol
(2xC-(H)2(O)(C»+(2xO-(H)(C»,
6OSKI/SNE
630ET
630ET
Gas Phase
AfRo ::: -387.50
c; :::
97.07
SO :::
323.55
Ar;S° =
AtG°=
Liquid Phase
AfRO = -455.30
149.30
c; =
SO =
166.90
630ET
630ET
630ET
A,s° =
A.o°=
InKr =
l-Methyl-l-butanol
(3 x C-(H)](C)) + (1 x C-(Hh(C)2) +
(1 x C-(O)(C)3 (alcohols,peroxides» + (1 x Q-(H)(C» +
(2X-CH3 corr (quaternary», CT == 27
Literature - Calculated = Residual
=2
Reference
Reference
InK, .,;.
-0.72
-0.01
-13.05
CT
Continued
Literature - Calculated = Residual
Solid Phase
AJr
15. Alcohols (69) -
917
C$HuO
-384.46
76.98
324.10
-284.14
-299.74
120.91
-3.04
20.09
-0.55
29PARIKEL
69STUIWES
69STUIWES
-454.60
156.56
152.96
-455.28
-318.86
128.63
-0.70
-7.26
13.94
29PARIKEL
79STErrAM
25PARIKEL
l,2·Propanediol; Propylene glycol
C"H.OJ
(1 x C-(H)3(C» + (2 x O-(H)(C» +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 X C-(H)z{O)(C» +
(l x-CH3 corr (tertiary))
Literature - Calculated = Residual
Reference
Reference
Gas Phase
AfHo
c;
Gas Phase
c; =
So =
AlSo =
ArGO =
loKr
-329.40
131.67
366.85
-329.36
133.97
370.62
-0.04
-2.30
-3.77
85MAJ/SVO
69STU/WES
69STU/WES
-544.03
-167.16
67.43
=
=
-421.30
==
Liquid Phase
AeHo =
-485.70
188.10
c; =
So =
ArSo ==
AtG°
InKr
Liquid Phase
dlHo =
C; =
So =
ArSo =
ArGo =
InKc
- 379.50
247.30
-379.97
250.08
203.69
0.47
-2.78
0.88
72GARIHUS
-496.19
209.23
173.84
-570.71
-326.03
131.52
10.49
-21.13
72GARIHUS
8SWIUCHA
65CHNROS
83DAP/DEL
-710.96
1,3-Propsnediol; Trimethylene glycol
(1 x C-(H)2(C)2) + (2 x C-(Hh(O)(C» + (2 x Q-(H)(C»
-168.00
67.77
=
-422.18
102.34
Literature - Calculated = Residual
Triphenylmetbanol; Triphenylcarbinol
C19H 160
(15 x C B-(H)(CB)2) + (3 x C B-(C)(CB)2) + (1 x Q-(H)(C» +
(1 x C-(O)(CBh)
Literature - Calculated == Residual
=
c; =
6. fHo
-392.10
c; =
-2.51
318.80
0.45
318.91
-2.96
-0.11
-405.09
99.87
12.99
72GAR/HUS
-480.33
186.98
185.34
-559.21
-313.60
126.51
-0.47
R9KNAISAR
Reference
Solid Phase
c; =
Reference
Gas Phase
Liquid Phase
Il.,Ho = -480.80
'ArHo =
C3H.oJ
54PAR!MAN
31SMI/AND
So ==
AfS o =
A1Go =
InKf =
J. Phya. Chem. Ref. Data, Yol. 22, No.4, 1993
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918
E. S. DOMALSKI AND E. D. HEARING
TABLE
15. Alcohols (69) -
Continued
TABLE
l,2,3-Propanetriol; Glycerol
C3 Hs03
(2 x C-(Hh(O)(C»+ (1 x C-(H)(O)(Ch (alcohols,peroxides» +
(3 x O-(H)(C»
15. Alcohols (69) -
Continued
1,4-Butanediol
(2 x O-(H)(C» + (2 x C-(H)2(C)2) + (2 x C-(H)2(O)(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas Phase
drH o =
-426.70
c; =
- 577.90
Liquid Phase
dfHo =
- 669.60
C; =
219.00
So =
206.30
Il.(So =
d(r =
InKr
=
-569.89
115.10
-673.70
251.03
167.02
-680.05
-470.94
189.98
-8.01
4.10
-32.03
39.28
88BAS/NIL
88BAS/NIL
88BAS/NIL
85WIUCHA
c;
=
Liquid Phase
drHo =
- 505.30
C; =
200.10
So =
223.40
drS° =
d"G°=
InKf
l,2-Butanediol
C4H 100 1
(1 X C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(H)2(O)(C» +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (2 x Q-(H)(C»
=
-425.72
122.76
-0.98
72GAR/HUS
-506.06
217.40
217.72
-663.14
-308.35
124.38
0.76
-17.30
89KNNSAB
84VAS/PET
79NISIBAB
5.68
2,3-Butanediol
C..H100 1
(2 x C-(H)3(C» + (2 x C-(H)( 0)( Ch (alcohols,peroxides» +
(2 x O-(H)(C» + (2 x -CH3 corr (tertiary»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
=
So =
dfSo =
d"G°=
InKr =
-519.74
239.65
206.22
-674.64
-318.60
128.52
-3.86
37MOU/DOD
Literature - Calculated = Residual
- 433.20
Liquid Phase
Il.rHo = - 501.00
C; =
-442.81
Liquid Phase
/lfH o =
- 541.50
C; = 213.00
So =
Il.rS° =
/l"G0=
InKe =
l,3-Butanediol
C..H1001
(1 x C-(H)3(C» + (1 x -CH3 corr (tertiary» + (1 x C-(H)2(Ch) +
(2 x O-(H)(C» + (1 x C-(H)2(O)(C» +
(1 x C-(H)(O)(C)2 (alcohols,peroxides»
d"G°=
InKf =
-459.90
127.70
-22.40
46KNO/SCH
-537.78
261.90
194.72
-686.14
-333.21
134.41
-3.72
-48.90
37MOU/DOD
36KHO/KAL
-440.55
125.23
c;
So =
/lrSo =
- 482.30
C; =
Liquid Phase
Il.rH o =
- 523.60
Gas Phase
/lfHO =
c; =
Reference
Gas Phase
deHO =
Gas Phase
Il.fHo =
C; =
Reference
Reference
Gas Phase
dJr =
C..H"Ol
9.61
2-Methyl-l,2-propanediol
C..H100 2
(2 x Q-(H)(C» + (2 x C-(H)3(C» + (2 x -CH3 corr (quaternary» +
(I x C-(O){C») (alcohols,peroxides» + (1 x C-(H)2(O)(C»
Literature - Calculated = Residual
Reference
72GAR/HUS
125.23
-458.70
123.84
Liquid Phase
Il.rH o = - 539.70
C;
So =
/lrS° =
-521.92
239.65
206.22
-674.64
-320.78
129.40
20.92
72GAR/HUS
Reference
Gas Phase
dtGo =
InKr =
-533.93
261.46
164.49
-716.37
-320.34
129.22
-5.77
37MOU/DOD
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 15. Alcohols (69) -
TABLE 15. Alcohols (69) - Continued
Continued
2,2' -Bis(hydroxymetbyl)-l,3-propanediol;
Pentaerytbritol (Continued)
(4 x Q-(H)(C» + (1 x C-(C)4) + (4 x C-(H)2(O)(C»
l,2,3,4-Butanetetrol; Erythritol
(4 x Q-(H)(C» + (2 x C-(H)2(O)(C» +
(2 x C-(H)(O)(C)2 (alcobo)s,peroxides»
Literature - Calculated = Residual
=
Literature - Calculated =Residual
Reference
Liquid phase
l1rHo =
Gas phase
l1J-fO
-775.20
c; =
Liquid phase
ArlfO = -887.00
c; =
So =
l1rSo =
ArGo =
InKf =
-755.32
153.22
-19.88
50NIT/SEK
5.80
=
So =
Solid phase
l1rHo = -920.60
c; = 190.41
So =
198.07
InKr =
Solid phase
c; =
So =
l1rS° =
ArGo =
InK!
-910.40
170.70
177.80
-922.80
170.38
177.84
12.40
0.32
-0.04
Reference
52PARIMAN
AtS°=
AtG° =
l1r1-fO =
CsHuO..
-891.21
323.36
207.27
-1014.94
-588.61
237.44
c;
l1tS° =
l1t<;o=
InK( =
-892.80
345.50
181.08
-904.82
-623.03
251.33
919
-918.17
121.05
180.21
-1042.00
-607.50
245.06
-2.43
69.36
17.86
54MEDffHO
59WES
59WES
46PAR/WES
32SPA{fHO
26PAR/AND
1,6-Hexanediol
(4 x C-(Hh(C)2) + (2 x C-(H)2(O)(C» + (2 x o-(H)(C»
-908.06
-652.06
C,H140 1
263.04
:=
Literature - Calculated = Residual
1,5-PenUlnedlul
CSIIUOI
(2 x Q-(H)(C» +(3 x C-(H)2(C)2) + (2 x C-(Hh(O)(C»
Literature - Calculated = Residual
Gas phase
l1/fO =
- 448.99
c; -
IlfS o :::.
11.0°=
InKf =
l1eHo
= - 459.40
c; =
-2.64
72GAR/HUS
c;
:=
So
~
0.30
7.58
91STElCHI
-557.52
278.24
-4.78
91STE/CHI
-582.96
-0.90
91STE/CHI
190.02
13.21
91STE/CHI
282.48
l1rS° =
IlrG° =
InKr =
-531.79
-466.98
168.54
Reference
145.65
Liquid phase
4 eYO =
-531.49
c; =
So =
Oa5 phase:
Liquid phase
l1[H o
- 562.30
-446.35
Reference
-871.00
-297.83
120.14
72GAR/HUS
247.82
250.10
-767.07
Solid phase
-303.09
C/~ =:
l1rHo
= - 583.86
So =
IlrS° =
ArGo:
InK! =
122.26
203.60
198.74
-954.74
-298.30
120.33
2,2' -Bis(bydroxymetbyl)-l,J-propanediol;
PentaerytbritoJ
(4 X Q-(H)(C» + (1 x C-(C)4) + (4 X C-(H)2(O)(C»
Literature - Calculated = Residual
Reference
l,10-tle("..8nedil))
(8 X C-(Hh(Ch) + (2 x Q-(H)(C» + (2 x C-(H)2(O)(C»
Literature - Calculated = Residual
Cl.Ru 0 2
Reference
Ga~ pha~
ArHo =
c; =
-776.70
-749.72
170.49
-26.98
54BRNCLE
Gas phase
AeHo =
c;
-549.50
260.10
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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920
E. S. DOMALSKI AND E. D. HEARING
TABLE 15. Alcohols (69) -
Continued
TABLE
1,10-Dealnedioi (Continued)
C lIJI120 l
(8 x C-(H)2(C)2) + (2 x o-(H)(C» + (2 x C-(H)2(O)(C»
Literature - Calculated = Residual
15. Alcohols (69) -
Continued
Cyclohexanol; Cyclohexyl alcohol (Continued)
(1 x Q-(H)(C» + (1 x C-(H)(O)(C)2 (alcohols,peroxides» +
(5 X C-(H)2(C)2) + (1 x Cyclohexane (sub) rsc), CT = 1
C~uO
Reference
Literature - Calculated = Residual
Reference
Liquid phase
apo=
c; =\,
-660.44
,
Liquid phase
arHo = - 348.60
C; =
213.59
So =
203.87
399.92
412.00
-1286.72
-276.80
111.66
SO =
atS° =
atG° =
InKr =
ars o =
arGo
=
InK! =
-349.81
220.36
201.06
-719.33
-135.34
54.60
1.21
-6.77
2.81
62RAB(fEL
68ADA/SUG
68ADA/SUG
Solid phase
arHO =
- 693.50
atG° =
-700.60
277.70
290.78
-1407.9-1
-280.82
InKf =
113.28
c;
=
So =
~rS°
-
7.10
62PAR/MOS
Cycloheptanolj Cycloheptyl alcohol
(1 x Q-(H)(C» + (1 x C-(H)(O)(C)2 (alcohols,peroxides»
+
C7H1"O
(6 x (;-(H):l(Ch) + (1 x Cycloheptane rsc)
Literature - Calculated = Residual
Reference
Gas phase
Cyclopentanol; Cyclopentyl alcohol
CSHIOO
(1 x O-(H)(C» + (1 x C-(H)(O)(C)2 (alcohols,peroxides» +
arHo
=
-282.87
138.32
c; =
(4xC-(H)2(C)2)+(1 X Cyclopentane (sub) rsc)
Literature - Calculated = Residual
Reference
Liquid phase
arH o =
C; =
Gas phase
arHo =
- 242.60
c; =
Liquid phase
arH o = - 300.00
C; =
184.10
So =
206.30
arSo =
arGO =
InKr =
-248.40
101.81
5.80
-298.43
192.83
200.23
-583.85
-124.36
50.16
-1.57
-8.73
6.07
62SEUSUN
62SEUSUN
56PARIKEN
56PAR/KEN
So =
!J.rS° =
!J.tG°=
InKr =
250.20
241.63
-349.98
244.80
224.23
-832.47
-101.78
41.06
5.40
17.40
72ADA/SUG
72ADA/SUG
l-Adamantanol
C1oH1,O
(3 x C-(H)(C)3) + (6 x C-(H)2(C)2) + (1 x Adamantane rsc) +
(1 x C-(O)(C)J (alcohols,peroxides» + (1 x Q-(H)(C»
Literature - Calculated = Residual
Reference
Gas phase
arHo
Cycloheunol; Cyclohexyl alcohol
=
- 310.90
-306.26
-4.64
78AROISTE
= - 397.50
-403.13
5.63
78AROISTE
C6HllO
(1 x O-(H)(C» + (1 x C-(H)(O)(C)2 (alcohols,peroxides»
(5 x C-(Hh(C)2) + (1 x Cyclohexane (sub) rsc), CT = 1
Literature - calculated = Residual
+
Solid phase
arHo
Reference
2-Adamantanol
Gas phase
arHo =
- 286.20
C; =
127.24
So =
360.04
arSo =
arGo =
InKr =
-288.97
129.75
358.22
-562.17
-121.36
48.96
2.77
-2.51
1.82
66WAD2
69STU/WES
69STU/WES
ClIJI1,O
(4 X C-(H)(C)3) + (5 X C-(H)2(C)2)+ (1 x Adamantane rsc)+
(1 x C-(H)2(O)(C» + (1 x Q-(H)(C»
Literature - Calculated = Residual
Reference
Gas phase
!J.rHo
=
- 299.20
-306.20
7.00
78ARO/STE
-387.90
-400.45
12.55
78ARO/STE
Solid phase
!J.rHo
=
.I. Phva. Cham. Raf. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
15. Alcohols (69) - Continued
TABLE
Phenol
(5 x CB-(H)(CB)2) + (1 x C B-(O)CB)2 + (1 x O-(H)(CB
»,
Literature - Calculated = Residual
CAO
(J'
= 2
15. Alcohols (69) -
921
Continued
3-MetbyJpbeno'; m-Cresol
C,H.O
(1 x C-(H)3(C» + (1 x O-(H)(CB + (4 x Cu-(H)(CBh) +
(1 x Cs-(C)(CB)2) + (1 x meta corr) + (1 x Cs-(O)CB)2, 0' = 3
»
Reference
Literature - Calculated = Residual
Reference
Gas phase
&/[0 =
c;
=
So =
4,s° =
4,0°=
-96.40
103.55
315.60
InK, =
Uquid phase
4,H° =
-153.86
c; =
So =
&,s0 =
4,0°=
InKf =
Solid phase
4fHo =
-165.10
c; =
127.44
So =
144.01
~,s0 =
4,0° =
InK,
=
-96.00
102.07
313.57
-215.11
-31.87
12.85
-0.40
1.48
2.03
-156.56
197.75
177.65
-351.02
-51.90
20.94
2.70
-165.60
129.61
143.96
0.50
-2.17
0.05
6OAND/BID
69STU/WES
69STU/WES
Gas phase
4 rHo = -132.30
c; = 122.47
So =
356.77
4,s° =:
4,0°=
InKf =
63AND/COU
Liquid phase
4 fH o =
-194.00
c; = 224.93
So =
212.59
.&,s0
A,o°
InKf
6OAND/BID
63AND/COU
63AND/COU
-384.71
-50.90
20.53
C,H8 O
l-Methylphenol; o-Cresol
(1 x C-(H)3(C» + (1 x O-(H)(CB » + (4 x CB-(H)(CB)2) +
(1)( Cn-{C)(CD):z) + (1 )( ol1ho corr) + (1)( CD-(O)(CD)z), CI' = 3
Literature - Calculated = Residual
6OAND/BID
69STUlWES
357.61
351.10
6.51
69STU/WES
=
&,50 =
4,0°=
InK,
=
Gas phase
4eH o
c; =
So
-313.89
-33.58
13.55
c; -
c; "'"
So =
4,5° =
4,0°=
InK, ~
-189.91
212.58
-452.41
-55.03
22.20
-199.97
153.67
172.40
-492.59
AtC}f>-
-53.11
InK, =
21.42
-4.63
0.89
-6.96
6OAND/BID
67AND/COU
67AND/COU
C,H.O
Reference
125.40
124.47
347.65
-128.43
123.94
3.03
0.53
6OAND/BID
69STU/WES
347.83
-0.18
69STU/WES
0.61
7SNICIWAD
-317.15
-33.87
13.66
-193.17
221.04
221.65
212.58
-452.41
-58.29
~
23.51
InKe
Solid phase
-204.GO
ArI/o c;
154.56
So =
165.44
4,5° =
3.28
0.01
6OAND/BID
69STU/WES
69STU/WES
Literature - Calculated = Residual
Solid phase
ArRo ~
199.28
c; = 150.25
So =
167.32
4,5° =
AIGo -
225.15
-0.83
So =
&,s0 =
4,0° =
JnK(
Uquid phase
4,J[O =
=
Liquid phase
4fHo =
-1.43
-0.01
-193.17
221.65
212.58
-452.41
-58.29
23.51
-2.18
3.17
»
Reference
-127.17
130.34
-3.24
4-Methylpbenol; p-Cresol
(1 x C-(H)3(C» + (1 x O-(H)(CB + (4 x C B-(H)(CB)2) +
(1 x Cr(C)(CB)2) + (1 X CB-(O)CB)2, 0' = 6
4,s° =
4,0° =
InKe =
Gas phase
41r = -128.60
c; = 130.33
$0
=
=
=
-129.06
124.65
353.60
-311.39
-36.22
14.61
204.97
5.69
153.67
172.40
-492.59
- 3.42
- 5.08
60ANDIDID
67AND/COU
67AND/COU
-58.11
23.44
GOAND/BID
67AND/COU
67AND/COU
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
922
TABLE
15. Alcohols (69) -
Continued
TABLE
2~Etbylpbenol
CsHIOO
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (1 x CB-(C)(CB)2) +
(4 x Cg-{H)(CB)2) + (1 x O-(H)(CB» + (1 x CJr(O)(CB)z) +
(1 x ol1M corr)
Literature - Calculated = Residual
15. Alcohols (69) -
Continued
4-Ethylpbenol (Continued)
CaRlOO
(1 x C-(H)J(C» + (1 x C-(H)2(C)(CB» + (1 x Cs-{C)(CB)z) +
(4 x CB-(H)(CB)2) + (1 x Q-(H)(CB» + (1 x Cs-{O)(CB)2)
Literature - Calculated =Residual
Reference
Reference
Solid phase
~fHo
Gas phase
~rll°
c;
=
-145.18
=
-148.51
155.95
3.33
63BID/HAN
=
c; =
SO
-224.39
206.90
=
~cS° =
~tG° =
Liquid phase
AfH o = -208.78
InKe =
-214.72
c; =
248.05
=
259.98
-541.32
-53.33
So =
AfS o =
AtG°
InKf
=
5.94
-227.07
203.05
199.30
-602.00
-47.58
19.20
2.68
3.85
63BID/HAN
2,3.Dimethylphenol
(2 x C-(H)J(C» + (2 x Cs-(C)(CB)2) + (3 x Cs-(H)(CB)2) +
(1 x Q-(H)(CB + (1 x CB-(O)(CB)z) + (2 x ortho corr) +
(1 Xmetu
3-Ethylpbenol
CsHl'O
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (1 x CB-(C)(CB)2) +
(4 x CB-(H)(CB )2) + (1 x O-(H)(CB» + (1 x CB-(O)(CBh) +
(1 x meta corr)
Literature - Calculated = Residual
Reference
Uas phase
c;
-146.11
=
Liquid phase
Arll° = -214.30
c; =
So =
ArSo =
~tG° =
InK,
=
CaRI'O
»
21..5'1
CUlT)
Literature - Calculated = Residual
Arll° =
63BID/HAN
75NIC/WAD
-150.40
150.26
4.29
-217.98
244.55
259.98
-541.32
-56.59
22.83
3.68
63BID/HAN
Gas phase
~fHo
=
-157.19
c; =
Liquid phase
AfHo =
-8.87
6OAND/BID
247.51
-553.79
-58.15
23.46
-
-241.21
arGo
-232.34
177.73
So =
ArS° =
Reference
6OAND/BID
Solid phase
c; =
Literature - Calculated = Residual
1.78
252.SS
ArSo =
alH o
4-Etbylphenol
CSHIOO
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CB» + (1 x CS-(C)(CB)z) +
(4 x Cs-(H)(CB>:t) + (1 x O-(H)(CB» + (1 x CJr(O)(CB)2)
-158.97
159.32
-223.26
c; So =
AtG°=
InKc =
63BID/HAN
Reference
200.84
-600.46
~
-S3.31
InKf =
21.51
2,4-Dimethylphenol
(2 XC-(H)3(C» + (2 x CB-(C)(CB)2) + (3 x CB-(H)(CB)2) +
(1 x O-(H)(CB»+ (1 x CB-(O)(Ca)z) + (1 xortho corr)+
(1 x meta corr)
CsHleO
Literature - Calculated = Residual
Reference
162.88
Gas phase
ArlI°
=
c; =
-144.10
149.77
149.55
5.67
63BID/HAN
Gas phase
~fHo
=
c; =
-160.23
152.92
-2.65
6OAND/BID
-226.52
249.05
-2.26
6OAND/BID
Liquid phase
~fHo
=
c; =
So =
ASO =
Apt>
InKf
=
=
-217.98
244..55
259.98
-541.32
-56.59
22.83
Liquid phase
~rHo
- 228.78
c;
so
=
247..51
~tS° =
-553.79
-61.41
!.l.,o
0
InKr
=
24.77
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923
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
15. Alcohols (69) - Continued
TABLE
2,s-Dimetbylpbenol
(2x C-(H)3(C»+ (2x Cg-{C)(CB):Z) + (1 x o-(H)(CB»+
CaHIOO
c;
=
=
Reference
Gas phase
-161.59
-160.23
152.92
-1.36
6OAND/BID
AfHo =
c; =
- 156.57
-160.23
152.92
3.66
6OAND/BID
-4.96
60ANDIBID
Liquid phase
Liquid phase
&r/r =
c;
Literature - Calculated = Residual
Reference
Gas phase
~Jfo
CsHloO
3,4-Dimethylphenol
(2 x C-(H)3(C» + (2 x Co-(C)(CB)2) + (3 x CB-(H)(CB)z) +
(1 x Q-(H)(CB» + (1 x Ca-(O)(CB)2) + (1 x Orlho corr) +
(1 x meta corr)
(1 x C.,(O)(CB)2) + (3 x Cg-{H) (CB)2) + (1 x orlho corr) +
(1 x meta corr)
Literature - Calculated = Residual
15. Alcohols (69) - Continued
&fHO
-226.52
249.05
247.51
-553.79
-61.41
24.77
=
So =
&rSO =
A!J°=
InK! =
Solid phase
&rlfO =
-246.60
c; -
-237.34
c;
-226.52
249.05
247.51
-553.79
-61.41
24.77
=
So =
&rS°
A!J° =
InKf =
-9.26
6OAND/BID
177.73
So =
AfS o =
A,G° =
InK! =
=
200.84
-600.46
-58.31
23.52
Solid phase
&cHO = -242.30
c; =
So =
AtS°
A!J°=
InKf
Cdll00
2,6-Dimethylphenol
(2 x C-(H)3(C» + (2 x Co-(C)(CB)z) + (3 x CB-(H)(CB)2) +
(1 x O-(H)(CB» + (1 x CB-(O)(CB)2) + (2 x orlho corr) +
(1 x meta corr)
=
177.73
200.84
-600.46
-58.31
23.52
C.Hlo0
3,S·Dimethylpbenol
(2 x C-(H)3( C» + (2 x CB-( C)( CB)z) + (3 x CB-(H)( Ca)2) +
(1 x O-(H)(CB» + (1 x CB-(O)(CB)z) + (3 Xmeta corr)
Literature
Literature - Calculated = Residual
-237.34
Calculated - R;;sidual
Reference
Gas phase
Gas phase
AfHo =
c; :;
AeRo """
-161.80
Liquid phase
&fHO =
c; =
So =
AfSo =
A!J°=
InKr =
Solid phase
Ilrll° = -237.40
c; =
So =
AfS o =
A!J° =
InKc =
-158.97
159.32
-2.83
6OAND/BID
c; :;
-161.59
c;
So
&rS°
AtG°
InKf
177.73
200.84
-600.46
-53.31
21.51
-5.06
6OAND/BID
=
=
c;
so =_
ArS° =
A!J° =
InKf =
60ANDIBID
-6.05
6OAND/BID
-229.78
245.55
247.51
-553.79
-64.67
26.09
=
=
Solid phase
AcHo = - 244.39
-232.34
1.16
147.94
Liquid phase
ArHo =
-223.26
252.55
247.51
-553.79
-58.15
23.46
-162.75
-238.34
177.73
200.84
-600.46
-59.31
23.93
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
924
TABLE 15. Alcohols (69) -
Continued
TABLE 15. Alcohols (69) -
l,l-Benzenediol; Catechol
(2 x Q-(H)(CB» + (2 x Cr(O)CB)2 + (4 x CB-(H)(CBh) +
(1 x OH-OH orlho corr)
CAO:z
Continued
1,4-Benzenediol; Hydroquinone
(2 x Q-(H)(CB» + (2 x Cr(O)CB)2 + (4 x CB-(H)(CB)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase '
~Jlo =
-267.50
c; =
AfHo =
-268.66
128.88
1.16
84RIB/RIB
c;
- 265.30
=
-274.86
122.48
9.56
56MAG
Liquid phase
AfHo
Liquid phase
~rHo
=
c;
=
~rG°
=
c;
-358.82
262.92
182.08
-449.12
-224.92
90.73
So =
AtS° =
InKr =
=
-362.08
259.42
182.08
-449.12
-228.18
92.04
=
So =
AtS° =
ArGO =
InKr =
Solid phase
~fHo
c;
=
=
- 364.50
C; =
136.40
ArHo
Solid phase
- 354.10
140.58
=
So =
AtS° =
ArGo =
InKf =
-354.38
138.44
151.42
-479.78
-211.33
85.25
0.28
2.14
84RIB/RIB
50UEB/ORT
So =
AtS° =
ArGo =
InKf
l,3-Benzenediol; Resorcinol
(2 x Q-(H)(CB» + (2 x CS-(O)CB)2 + (4 x CB-(H)(Ca)2) +
(1 x OH-OH meta corr)
C~,02
=
-370.38
138.44
151.42
-479.78
-227.33
91.71
5.88
-2.04
I-Naphthol
(7 x CB-(H)(CBh) + (1 x Q-(H)(CB» + (1 x CB-(O)Cah +
(2 x CBP(CBF)(CBh) + (1 x naphthalene 1 sub)
Literature - Calculated;;:; Residual
Literature - Calculated = Residual
=
-274.70
C; =
-274.66
0.16
C.eH80
Reference
Reference
Gas phase
Il.fff<>
56PIUSUT
50UEB/ORT
66DBSfWlL
Gas phase
ArHo =
c; ==
-30.80
-28.18
-2.62
88RIB/RIB
2.34
88RIB/RIB
143.6!S
123.19
Liquid phase
LiqUid phase
ArHo ;;:;
Il.{H'"
c; =
So =
tJ.rSo =
Af(r =
InKc =
tJ.tG°;;:;
InKr ==
Solid phase
~fHo ==
-122.00
Solid phase
AfHo
=
c; =
So =
ArSD =
IlrG°=
InKr =
=
C; =
So ==
AtS° =
-362.08
259.42
182.08
-346.59
-258.74
104.38
-368.00
139.33
-368.38
138.44
151.42
-377.25
-255.90
103.23
0.38
0.89
68DESIWIL
50UEB/ORT
c; ; :;
So
IltS°
IlrG°
InK!
=
==
==
==
-1U8.58
262.15
224.31
-457.90
27.94
-11.27
-124.34
174.47
177.46
-504.75
26.15
-10.55
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 15. Alcohols (69) -
TABLE 15. Alcohols (69) -
Continued
2-Napbtbol
C.oHaO
(7 x CB-(H)(CB)2) + (1 x O-(H)(CB» + (1 x C r (O)(CB)2) +
(2xCBr(CBF)(CBh)+(lxnaphthalene 1 sub)
Literature - Calculated = Residual
925
Continued
C15HI~l
2,l-Bis(4-hydroxyphenyl)-propane
(2 x C-(H)3(C» + (2 x Cs-(C)(CB)2) + (2 x C B-(O)(CB)2) +
(8xCB-(H)(CBh)+(2x-CH3 corr (quatemary»+
(1 x C-(C)2(CB )2) + (2 x O-(H)(CB»
Reference
Literature-Calculated = Residual
Reference
Gas phase
AJ/O
=
-29J)O
c; =
88RIBIRIB
-28.18
Solid phase
tirHo
143.68
=
- 368.60
-365.83
-2.77
48HUBIKNO
Liquid phase
tirlr
=
So
=
-108.58
262.15
224.31
AlSO
=
-457.90
tif(r
InK,
=
=
27.94
-11.27
c; =
1,l-Naphthalenediol
C.eHsOl
(6 x CB-(H)(CB)2) + (2 x O-(H)(CB» + (2 x Cs-(O)(Csh) +
(2 X C BrlCBF)(CB)2) +(1 x naphthalene 2 sub) +
(1 x OH-OH(Orllu> corr»)
Literature - Calculated = Residual
Solid phase
= - 124.20
c; =
SO =
tirS° =
tiJ/o
titG°=
InKf =
0.14
-124.34
174.47
88RIB/RIB
Gas phase
titHO = - 200.50
c; =
=
c; =
So =
ti,so =
tifHo
Literature - Calculated = Residual
Reference
ti,G°=
-314.10
323.82
228.74
-555.99
-148.33
=
59.84
InKr
-309.80
So =
tl.rS° =
-313.12
183.30
184.92
-599.81
Atf]°
-134.29
O
c; =
Gas phase
192.80
14.24
88RIB/RIB
c; =
InKr
c; =
So =
tirS° =
tir(r =
InK, =
3.32
88RIB/RIB
Solid phase
tl.tH =
Liquid phase
tir/r =
88RIB/RIB
Liquid phase
»
-
-0.43
177.46
-504.75
26.15
-10.55
2,3-Naphthalenediol; l,3-Dihydroxynaphthalene
C 1oH80 1
(6 x Cn-{H)(CB)2) + (2 x O-(H)(CB + (2 x Cs-(O)(Cnh) +
(2 X CBr(CBF)(CBh) + (1 x naphthalene 2 sub)
ti,Ho =
-200.04
166.18
Reference
-314.10
323.82
228.74
-555.99
-148.33
59.84
=
=
54.17
l,3-Naphthalenediol
C•.H.Ol
(6 x CIr{H){CB)z) + (2 x O-{H)(CB» + (2 x CB-(O)(CB)z) +
(2 x CBrlCBF)(CBh) + (1 x naphthalene 2 sub) +
(1 x OH-DH(meta corr»
Literature - Calculated = Residual
Reference
Solid phase
tiJfO =
c; =
So ==
tifSo =
ti,G°=
InK, =
-316.40
-329.12
183.30
184.92
-599.81
-150.29
60.62
12.72
76COUROU
Gas phase
tirHo
=
c; =
- 211.20
Liquid phase
tirHo =
c; -
So
tirSo
=
=
tl.tC]0
=
JnKe
=
-207.04
166.18
-4.16
88RIB/RIB
-314.10
323.82
228.74
-555.99
-148.33
59.84
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
926
TABLE 15. Alcohols (69) -
TABLE 16. Ethers (53)
Continued
l,3-Napbtbaienediol (Continued)
Cu,lI.Oz
(6 x C B-(H)(CB)2) + (2 x O-(H)(CB» + (2 x Ca-(O)(CBh) +
(2 X CBrlCBF)(CB)2) + (1 x naphthalene 2 sub) +
(1 x OH-QH(meta corr)
Literature - Calculated = Residual
Solid phase
ArHo = - 327.20
c; =
So =
dorSo =
f::t.tG° =
InKr =
-327.12
183.30
184.92
-599.81
-148.29
59.82
-0.08
Methoxymethane; Dimethyl ether
(2xC-(Hh(C»+(1 x O-(C)z), a = 18
Literature - Calculated = Residual
CzllfO
Reference
Reference
88RIB/RIB
Gas phase
a,Ho = -184.10
C; =
65.81
So =
267.06
acS°
=
f::t.tG° =
InK,
=
-185.94
70.00
259.94
-245.78
-112.66
45.45
1.84
-4.19
7.12
64PIUPEL
69STU/WES
69STU/WES
Ethoxyetbane; DietbyJ etber
C..HleO
(2 X C-(H)3(C» + (1 x Q-(C)z) + (2 x C-(H)z(O)(C», a = 18
1,4-Naphthalenediol
C.oH.Oz
(6 x Cs-{H)(CB)2) + (2 x O-(H)(CB» + (2 x Ca-(O)(CB)z) +
(2xCBr(CBF)(CB)z)+(lxnaphthalene 2 sub)
Literature - Calculated = Residual
Gas phase
f::t.,Ho =
-197.00
c;
=
Liquid phase
dorH°=
c; =
So
tJ.r,S0
=
=
-207.04
166.18
10.04
Reference
88RIB/RIB
-314.10
323.82
228.74
-555.99
~t<i"=
-148.33
InKr =
59.84
Literature - Calculated = Residual
Gas phase
4 rHo = - 252.10
C; = 112.51
So =
342.67
dofso =
tJ.tG° =
InKr =
Liquid phase
tJ.rHo = - 279.40
C; =
172.51
So =
253.50
ArS'" =
tJ.tG° =
InKI =
Reference
-251.74
110.66
346.80
-431.54
-123.08
49.65
-0.36
1.85
-4.13
63PIUSKI
69STU/WES
69STU/WES
-277.65
164.51
258.56
-1.75
8.00
-5.06
71COU/LEE
71COU/LEE
71COU/LEE
-'19.78
-122.68
49.49
Solid phase
do,Ho =
c; =
So =
drS"
=
dotG° =
InKr =
-317.40
-329.12
183.30
184.92
-'99.81
11.72
88RIB/RIB
Propoxypropane; Di-n -propyl ether
(2 x C-(H)3(C» + (1 x Q-(Ch) + (2 x C-(H)Z(C)2) +
(2 x C-(H)2(O)(C», a = 18
-150.29
60.62
Literature - Calculated = Residual
CJl140
Reference
Gas phase
tJ.rHo =
C; =
-293.10
158.28
S'" =
422.:;0
tJ.cS° =
tJ.tG° =
InKf =
-293.00
156.44
42:;.12
-625.84
-106.41
42.92
-0.10
1.84
SOMAJ/WAG
-2.()2
()9STU/W~
0.29
-3.77
0.56
65COLIPEL
7SAND/COU
7SAND/COU
69STU/WES
Liquid phase
4 rH o
C;
So
= - 328.82
=
=
4rS° =
4tG° =
InKf =
221.58
323.88
-329.11
225.35
323.32
-727.64
-112.16
45.25
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927
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 16. Ethers (53) - Continued
TABLE
Butoxybutaoe; Di.,..butyl etber
CaH1SO
(2x C-(H)3(C»+ (4 x C-(H)2(Ch) + (2 x C-(H)2(O)(C» +
(1 x o-(C)2), a = 18
Literature - Calculated = Residual
AJfO =
- 332.90
C; =
204.01
500.41
So =
AtS° =
AtG° =
InKr =
-334.26
202.22
503.44
-820.14
-89.73
36.20
1.36
1.79
-3.03
-380.57
286.19
388.08
2.67
80MAJ/WAG
69STU/WES
69STU/WES
Liquid phase
Air =
C; =
- 377.90
So =
==
AtS°
-935.50
1l,G0
-101.65
41.01
InKe =
Methoxyethane; Metbyl etbyl etber
(2 x C-(H)3(C» + (1 x C-(Hh(O) (C»
C; =
So =
A,s° =
A,G° ==
InKe
89.75
310.62
=
Literature - Calculated =Residual
65COUPEL
Gas phase
/leHo =
- 258.10
C;
So
AcSo
!1,G0
JnKe
=
=
=,
=
=
Liquid phase
AfRO =
- 290.60
C; =
192.72
So =
295.30
=
A,G° ==
ArS~
InKr
C3HsO
+ (1 x o-(C)2), a
Literature - Calculated = Residual
Gas phase
A/fO = -216.40
Methoxybutane; Metbyl butyl ether
(2 x C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(H)2(O)(C»
(1 x o-(C)2), 0' = 9
Reference
Gas phase
= 9
16. Ethers (53) - Continued
CsHuO
+
Reference
-260.10
136.11
387.45
-527.20
-102.92
41.52
2.00
75FEN/HAR
-293.31
191.71
290.73
2.71
1.01
75FENIHAR
75AND/MAR
75AND/MAR
4.57
-623.92
lO7.29
43.28
=
Methoxydecane; Methyl decyl ether
(2 x C-(H)3(C» + (1 x C-(H)z(O)(C»
(8 x C-(Hh(C)2), 0' = 9
Reference
+ (1 x O-(C)z) +
Literature - Calculated = Residual
CllHUO
Reference
Gas phase
-218.84
90.33
309.13
-332.89
-119.59
48.24
2.44
-0.58
1.49
64PIUPEL
69STU/WES
69STU/WES
AcHo
- 381.12
c;
So =
AtS° =
A.o°=
InKe =
-383.88
273.45
622.41
-1110.10
-52.90
21.34
2.76
75FEN/HAR
4.27
75FEN/HAR
Liquid phase
Methoxypropane; Methyl propyl ether
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(O)(C»
(1 x o-(C)2), 0' = 9
Literature - Calculated =Residual
C4H 10 0
+
AcHo =
- 443.42
=
370.80
490.50
C;
So =
A,s° =
Reference
/l~o
=
InK, =
-447.69
374.23
485.01
-1247.50
-75.75
30.56
-3.43
5.49
75AND/MAR
75AND/MAR
Gas phase
A,JfO
c;
=
=
SO
AfSo =
A,G°=
InKe
-237.70
112.51
349.45
=
-239.47
113.22
348.29
-430.05
111.25
1.77
-0.71
1.16
64PII./PEL
69STU/WES
69STU/WES
2.Methoxypropane; Methyl isopropyl ether
I (1 x 0-(C)z) +
(1 x C-(H)(O)(C)2 (ethers,esters» +
(2x-CH3 corr (tertiary», (T = 27
(3 x C (H);,(C))
44.88
Literature - Calculated - Residual
Liquid phase
AiJr = -265.89
161.90
c; So =
253.70
AtS° =
-A,G° ==
InK! -
-267.58
161.29
258.35
-519.99
-112.55
4S.40
1.69
0.61
-4.65
80MAJ/WAG
7SAND/MAR
75AND/MAR
Gas phase
lJ.fIIo -
-252.00
111.09
338.32
-252.18
0.18
-2.42
7.23
AtS° =
113.51
331.09
-447.25
f:t.tG°
-118.83
C;
So =
InKr =
64PIL1PEL
69STU/WES
69STU/WES
47.94
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
928
TABLE
16. Ethers (53) -
Continued
TABLE
2-Methoxypropane; Methyl isopropyl ether (Continued)
(3 x C-(H)3(C» + (1 x O-(C)2) +
(1 x C-(H)(0)(Ch (ethers,esters» +
(2x-CH3 corr (tertiary», 0' = 27
Literature - Calculated = Residual
C.JIIOO
16. Ethers (53) -
Continued
2-Propoxy-2-propane; Diisopropyl ether
(4 x C-(H)3(C» + (2 x C-(H)(O)(Ch (ethers,esters» +
(lxO-(C)2)+(4x-cH3 corr (tertiary», (J' = 162
Literature - Calculated = Residual
Reference
Reference
GdS phdSe
ArHo =
Liquid phase
=
C; =
So =
AeHo
- 278.70
161.92
253.72
AcS° =
Apo =
InKe =
-279.02
159.27
251.37
-526.97
-121.90
49.18
0.32
2.65
2.35
2-Methoxy-(2-methyl)propane; Methyl tertbutyl ether
(4 x C-(H)3(C» + (1 x C-(0)(C)3 (ethers,esters»
(3 x -CH3 corr (quaternary», 0' = 243
Literature - Calculated = Residual
80MAJ/wAG
75AND/MAR
75AND/MAR
C.sHuO
+ (1 x Q-(C)2) +
Reference
C;
So
=
=
-319.40
158.28
390.24
AcS° =
A,G°=
InKe =
Liquid phase
ArHo =, -351.50
=
216.10
So =
304.60
C;
AcS° =
ArGO =
InKe =
-318.42
157.02
390.71
-660.25
-121.57
49.04
-0.98
1.26
-0.47
SOMAJ/WAG
69STU/WES
69STU/WES
-351.99
221.31
309.36
-741.60
-130.88
52.SO
0.49
-5.21
-4.76
65COI)PEL
74AND/COU
74AND/COU
Gas phase
AeHo
=
C; =
So =
ArS°=
Apo=
InKe
- 283.50
134.18
352.96
=
-274.64
136.06
351.02
-563.63
-106.59
-8.86
-1.88
1.94
80MAJ/WAG
69STU/WES
69STU/WES
Literature - Calculated = ResidUal
43.00
Liquid phase
AfHo =
-313.60
C; =
187.50
So =
265.30
AeSo =
11,0°=
InKe =
0.05
-3.15
0.00
75FEN/HAR
75AND/MAR
75AND/MAR
-120.05
=
- 272.21
C; =
So =
AcS° =
Apo =
InKe =
Liquid phase
Air = - 303.59
C; =
197.20
295.00
So =
AfSo =
A,G° =
InKe =
AfHo =
C; =
So =
AcS° =
-272.37
133.55
391.72
-522.93
-116.46
46.98
0.16
-303.38
194.93
290.94
-623.71
-117.42
47.37
-0.21
2.27
4.06
Reference
-360.70
204.01
462.62
-355.16
202.80
469.03
-854.55
=
-100.38
InKe =
40.49
I1rG°
48.43
Literature - Calculated = Residual
AeHo
Reference
Gas phase
-313.65
190.65
265.30
-649.35
Ethoxypropane; Ethyl propyl ether
C.sHuO
(2 X C-(H)3(C» + (1 x C-(H)2(C)2) + (2 x C-(H)2(0)(C» +
(1 x O-(C)2), 0' = 9
Gas phase
2-Butoxy-2-butane; Di-sec-butyl ether
(4 x C-(H)3(C» + (2 x C-(H)2(C)2) +
(2 x C-(H)(0)(C)2 (ethers,esters» + (1 x O-(C)2) +
(2x-CH3 corr (tertiary», 0' = 162
-5.54
1.21
-6.41
SOMAJ/SVO
69STU/WES
69STU/WES
-2.41
65COI)PEL
Liquid phase
AeHo
=
C; =
So =
AcS° =
AtG°=
InKe =
- 401.50
-399.09
282.15
374.12
-949.46
-116.01
46.80
75FEN/HAR
75FEN/HAR
75AND/MAR
75AND/MAR
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929
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 16. Ethers (53) -
TABLE 16. Ethers (53) -
Continued
2-Propoxy-2-(2-metbyl)propane; Isopropyl tert-butyl ether
(S x C-(H)3(C»+ (1 x C-(O)(Ch (ethers,esters»+
(1 x C-(H)(O)(Ch (ethers,esters» + (1 x 0-(C)2) +
(2 x -eM3 corr (tertiary» +
(3 X-eM3 corr (quaternary», (7 = 729
Literature - Calculated =Residual
C,H1,O
Continued
Ethoxyethene; Ethyl vinyl ether
(1 x C-(H)3(C» + (1 x Cr(H)z) + (1 x C-(H)z(O)(C» +
(1 x O-(C)(Cs» + (1 x Cr-(O)(H»
Literature - Calculated = Residual
C..H.O
Reference
Reference
Gas phase
AfH o
Gas phase
Air =
- 357.73
C; = 181.17
SO =
417.94
li"s° =
AtG°=
InKf =
Liquid phase
lifH o ==
- 392.88
c; =
So
li"s°
litG°
InK,
:;:
==
==
=
-340.88
179.57
416.40
-770.87
-111.05
44.80
-386.62
252.69
323.29
-863.98
-129.02
52.05
-16.85
1.60
1.54
-6.26
Liquid phase
-399.61
AIr =
276.10
C; =
So =
A"s° ==
li,(l° =
]nK,
=
-141.85
1.69
-164.33
174.30
-2.32
61SMU/BON
Butoxyethene; n -Butyl vinyl ether
(1 x Cr(H)2) + (1 x Co(O)(H» + (1 x O-(C)(Cd» +
(1 x C-(H)2(O)(C»+ (2x C-(H)2(Ch)+ (1 XC-(H)3(C»
c; =
Gas phase
AeHo =
1.34
1.89
-3.30
-421.25
284.07
337.22
-986.36
-127.17
51.30
21.64
-7.97
-1.39
81TRO/NED
Liquid phase
lifHo =
- 218.80
C; =
231.79
-215.79
235.14
-3.01
-3.35
81TRO/NED
47SCHJZOS
75FEN/HAR
69STUlWES
69STUlWES
75FEN!HAR
75FEN!HAR
C3H.01
x C-(H)2(Oh)
Literature - Calculated =Residual
Liquid phase
-378.20
lieHo =
C; = 161.42
So =
244.01
lirS° =
li,(r =
]nKf
1.38
69PIUFLE
-379.77
161.42
244.01
-500.54
-230.53
93.00
1.57
0.00
0.00
70BIR/SKI
64MCEIKIL
64MCEIKIL
Trimethoxymethane
(3 x C-(H)3(C» + (3 x O-(Ch) + (1 x C-(H)(O)3)
Liquid phase
-39.80
li,Jr =
-0.01
-8.08
-545.01
0.01
71PINrrtJO
-583.06
203.96
-0.04
71PIN(fUO
63PIUSKI
Liquid phase
AfH o = -583.10
-31.72
Reference
Reference
Gas phase
lifHo =
-545.00
-14.01
Reference
-349.58
Literature - Calculated = Residual
-14.02
Reference
Reference
1,1' ·Oxybisethene; Ethenoxyethene; Divinyl ether
(2 x Ca(H)2) + (1 x o-(Cs)z) + (2 x Cr-(O)(H))
Gas phase
A,JfO =
C.JIuO
-183.11
Gas phase
-348.20
AtH O =
Literature - Calculated = Residual
7OCOX/PIL
- 184.50
Dimethoxymethane
(2 x C-(H)3(C» + (2 x 0-(C)2) + (1
-363.34
202.12
430.57
-893.01
-97.09
39.17
63PIUSKI
Liquid phase
lifHo = -166.65
Literature - Calculated = Residual
Literature - Calculated = Residual
InKf =
-140.16
7OCOXIPIL
69STUlWES
69STUlWES
(1-Methy')propoxy-2-(2-methyl)propane; Di·
tert-butyl ether
CsH180
(6 x C-(H)3(C» + (1 x Q-(C)2) + (2 x C-(O)(C)3 (ethers,esters» +
(6 x -CH3 corr (quaternary», (7 = 13122
Gas phase
-362.00
liJfO =
c; = 204.01
So =
427.27
li"s° =
litG° =
=
63PIUSKI
c; =
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
930
TABLE 16. Ethers (53) -
TABLE 16. Ethers (53) -
Continued
l,l-Dimethoxyetbane
(3 x C-(H)3(C» + (2 x O-(C)2) + (1 x C-(H)(Oh(C» +
(1 X-cH3 corr (tertiary»
Literature - Calculated = Residual
Oil~ phil~ ,
dfH o = -389.70
Liquid phase
drHo = - 420.00
c; =
Continued
Tetramethoxymethane; Tetramethyl orthocarbonate
(4 x C-(H)3(C» + (4 x O-(C)2) + (1 x C-(O)4)
Literature - Calculated = Residual
Reference
Reference
Gas phase
727.18
- 727.18
0.00
79WIB/SQU
Liquid phase
drHo = -767.10
-767.10
0.00
79WIB/SQU
t.tHO -
-389.66
-418.09
170.36
-0.04
-1.91
69PIUFLE
70BIR/SKI
l,l-Diethoxyethane
(3 x C-(H)3(C» + (1 x C-(H)(O)2(C» + (2 x O-(C)2) +
(2xC-(H)z(O)(C»+(1 x-CH3 corr (tertiary»
2,2-Dimethoxypropane
(4 x C-(H)3(C»+ (2x O-(C)z) + (1 x C-(O)2(Ch) +
(2X-cH3 corr (tertiary»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Gas phase
-453 ..59
ArH" =
Gas phase
drHo = -424.31
-429.96
5.65
c; =
-457.76
-1.72
1.87
68PIH/HEI
-489.69
237.64
-1.72
68PIH/HEI
79WIB/SQU
Diethoxymethanej 3,5-Dioxaheptane
(2 x C-(H)3(C» + (2 x O-(C)2) + (2 x C-(H)2(O)(C» +
(1 x C-(H)2(Oh)
Literature - Calculated = Residual
-455.46
79WIB/SQU
Liquid phase
drHo = -491.41
Liquid phase
drH o = -459.48
Reference
1,2-Diethoxyethane
(2 x C-(H)J(C» + (4 X C-(H)2(O)(C» + (2 x Q-(Ch)
Literature - Calculated = Residual
C,H140 1
Reference
Reference
Gas phase
ArHo
Gas phase
dp o =
- 414.80
=
-408.19
c; =
-415.38
0.58
-418.96
10.n
70KUZ/WAD
169.86
69MAN
Liquid phase
Liquid phase
drHo =
-450.41
c; =
So =
IltS° =
1l,G0 =
InKf =
drB o
-451.37
228.70
309.19
-707.98
-240.29
96.93
0.96
69MAN
So
drS°
d,G°
InKf
=
=
=
-460.08
256.06
350.52
9.67
69MAN
-802.%
-220.68
89.02
=
=
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
- 587.70
-587.69
-0.01
74HIN/KLU
Liquid phase
dpo = - 626.90
-622.47
-4.43
74HIN/KLU
drB o
- 450.41
3,5,7-Trioxanonane
(2 x C-(H)3(C» + (2 x C-(Hh(O)(C» + (3 x Q-(C)2) +
(2 x C-(H)2(0)2)
1,1,1-Trimethoxyethane
(4 x C-(H)3(C» + (3 x O-(C)2) + (1 X C-(O)3(C»
Literature - Calculated = Residual
=
c; =
drB o
=
-581.10
-579.02
-2.08
69MAN
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931
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
16. Ethers (53) -
TABLE
Continued
3,5,7,9.Tetraoxaundecane (Continued)
(2 X C-(H)3(C» + (2 x C-(H)2(O)(C»
(3 x C-(H)z(O)z)
3,5,7·Trioxanonane (Continued)
(2 x C-(H)3(C» + (2 x C-(H)2(O)(C» + (3 x D-(C)2) +
(2 X C-(H)2(Oh)
Literature - Calculated = Residual
16. Ethers (53) -
Reference
Continued
+ (4 x O-(C)2) +
Literature - Calculated - Residual
Reference
Liquid phase
AfHo =
Liquid pha£e
tJ.,)fO =
c; =
So =
!leSe =
.tJ.tG° =
InKe =
- 625.80
-625.09
292.89
359.82
-896.18
-357.89
144.37
-0.71
-794.60
c;
=
So =
tJ.,s0 =:=
tl.tG°=
InKc =
69MAN
-798.81
4.21
69MAN
357.08
410.45
-1084.38
-475.50
191.81
2-Methoxyethanol
C,Hu;Oz
l,J.Diethoxypropane
(2 X C-(H)3(C» + (1 X C-(Hh(C)2) + (4 X C-(H)z(O)(C» +
(1 x C-(Hh(C» + (1 x D-(C)2) + (1 x D-(H)(C» + (2 x C-(H)2(O)(C»
(2)(O-(Ch)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
tJ.,Hf>=
-436.18
c;
=
Liquid phase
-482.08
tJ.r.JfO =
c; =
Sf>
=
!lcHo ==
-439.59
192.75
-485.81
3.41
3.73
Liquid phase
tl.fHo =
174.90
c; =
So =
72MAN
286.48
tJ.tS° =
tl.r.G 0 =
InKf =
382.90
-906.89
-215.42
tJ.rso =
tJ.t.G 0 =
InKf =
-368.81
103.09
c; =
72MAN
-421.54
172.67
219.15
-525.40
-264.89
106.86
2.23
73KUS/SUU
Rll.QO
2-Ethoxyethanol
2.2.Diethoxypropane
C.,H 140
(4 x C-(Hh(C» + (2 x C-(H)z(O)(C» + (1 x C-(O)2(C)2) +
(2 x O-(C)z) + (2 x -CH3 corr (quaternary»
2
(1
X
C-(H)3(C»
+ (3 x C-{H)2(O)(C» + (1 x Q-(C)z) + (1 x Q-(H)(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
tJ.r1r =
tJ.fHo
- 506.60
-500.36
-6.24
62STEIDOR
-4.72
62STP..../DOR
-
=
-401.71
123.42
=
Liquid phase
Liquid phase
tJ.fHf> =
c;
53R.50
Apo =
C; =
So =
tJ.,s0 =
:l,~, 7,9.T.trAoxsltlndt'Can...
AtG°=
(2 x C-(Hh(C» + (2 x C-(H)2(O)(C» + (4 x Q-(Ch) +
(3 x C-(Hh(O)2)
Literature - Calculated = Residual
Gas phase
tl.r1fO =
-741.00
-742.66
1.66
InKe
=
210.80
-457.34
206.31
251.74
-629.12
-269.77
108.82
4.49
73KUS/SUU
Reference
69MAN
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
932
TABLE
Diethylene glycol
(2 x Q-(H)(C»
16. Ethers (53) -
Continued
TABLE
C..HI003
+ (4 x C-(H)2(O)(C» + (1 x Q-(C)2)
Literature - Calculated = Residual
c;
=
Literature - Calculated = Residual
CJll~04
Reference
Gas phase
-571.20
=
Liquid phase
afHo = -628.50
243.90
c; =
So
Continued
Triethyleneglycol
(2 x Q-(H)(C» + (6 x C-(Hh(O)(C» + (2 x O-(C)2)
Reference
Gas phase
aIr
16. Ethers (53) -
=
tI.,s0 -
atG°=
InKe =
-551.68
136.18
-19.52
-637.03
248.11
244.92
8.53
-4.21
37GAUHIB
afHo
c;
37MOU/DOD
82ZAR
=
-725.00
=
Liquid phase
aeHo =
-804.20
c; =
333.70
-718.90
195.38
- 6.10
37GAUHIB
15.26
-5.96
37MOU/DOD
82ZAR
So =
-819.46
339.66
336.88
738.46
t.rS° =
-1021.64
-416.86
168.16
atG°=
-514.86
207.69
InKe =
2·Propoxyethanol
CSHl101
(1 x Q-(H)(C» + (3 x C-(H)2(O)(C» + (1 x C-(H)2(Ch) +
(1 x C-(H)3(C» + (1 x o-(C)z)
Tetraethyleneglycol
(2 x Q-(H)(C» + (8 x C-(H)2(O)(C» + (3 x O-(C)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
afHo
Gas phase
=
c; =
aIr
c;
-422.34
146.31
=
c; =
241.60
So =
atS° =
arGo =
InKr
=
-483.07
236.73
284.12
-733.05
-264.51
106.70
-883.00
=
Liquid phase
afHo = -981.70
428.80
c; =
Liquid phase
afHo
=
4.87
73KUS/SUU
So =
atS° =
arGo =
InKf =
~·lsopropo:xyethanol
C5HllOZ
(1 x Q-(H)(C» + (2 x C-(H)2(O)(C» + (1 x Q-(C)2) +
(2 X C-(H)3(C» + (1 x C-(H)(O)(Ch (alcohols,peroxides»
(2 x -cA3 corr (tertiary»
Literature - Calculated = Residual
-886.12
254.58
3.12
-1001.89
431.21
428.84
-1304.83
-612.86
247.22
20.19
-2.41
37GAUHIB
37MOU/DOD
82ZAR
Oxirane; Ethylene oxide
(2 x C-(H)2(O)(C)) + (1 x O-(Ch) +
(1 x ethylene oxide rsc), CT = 2
+
Literature - Calculated = Residual
Reference
Reference
Gas phase
=
=
So =
Gas phase
apo=
c;
-441.69
148.78
=
arHo
- 52.60
-52.60
0.00
C;
48.28
48.2H
0.00
69STU/WES
242.42
242.43
-132.72
-13.03
5.26
-0.01
69STU/WES
- 77.61
-77.61
67.65
172.46
-202.68
-19.41
7.83
0.00
49GIA/GOR
atS° =
a.o° =
InKf =
65PELIPIL
Liquid phase
air
=
C; =
So =
atS° =
arGo =
InKr
=
238.80
-501.11
258.98
272.62
-744.55
-279.12
112.60
-20.18
73KUS/SUU
Uquid phase
AfHo
=
C; =
So =
atS° =
a.o°=
InKf
=
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 16. Ethers (53) -
TABLE 16. Ethers (53) -
Continued
2-Metbyloxirane; Propylene oxide
ClILO
(1 x C-(H)3(C» + (1 x C-(H)(O)(C)2 (alcohols,peroxides» +
(1 X C-(H)2(O)(C» + (1 x O-(Ch) + (1 x ethylene oxide rsc) +
(I x -eM) corr (tertiary», f1 = 3
Literature - Calculated = Residual
C; "'"
so ...
CAO
(4xCB -(H)(CB )2)+(1 XO-(CB)2) + (1 x Furan rsc)
Literature - Calculated = Residual
-34.60
-90.32
73.64
-4.38
-1.30
61POP
69STUIWES
Liquid phase
286.73
279.90
6.83
69STU/WES
ArHo =
- 62.60
InKf
Liquid phase
afHo;:: -122.60
C; =
120.37
So =
196.27
iltS°=
!ltG°=
0.00
52GUT/SCO
-62.60
0.00
S2GUT/SCO
Oxolane; Tetrahydroruran
(1 x D-(Ch) + (2 x C-(Hh(O)(C» + (2 x C-(H)2(C)2) +
(1 x tetrahydrofuran rsc), f1 = 2
-119.20
120.32
193.34
-318.11
-26.58
-3.40
0.05
2.93
62SINIHIL
640ET
640ET
Literature - Calculated = Residual
ArHO
sO
c,,~o
Oxetan.; Trimethylene oxide
(1 X C-(Hh(Ch) + (1 x o-(C)2) + (2 X C-(H)2(O)(C»
(1 x trimethylene oxide)
Literature - Calculated;:: Residual
+
Reference
Gas phase
-SO.50
-184.20
-184.20
0.00
6SPELIPIL
76.25
302.41
-345.36
0.00
0.00
86CHNHAL
=
76.25
302.41
0.00
0.00
0.00
57SKU/STR
85WIUCHA
85WIUCHA
0.00
65PEUPIL
Apo;::
-81.16
InKe =
32.74
Liquid phase
afHo =
-216.19
123.90
C; =
SO =
203.90
ileS° =
atG° =
InKe =
Liquid phase
99.60
c; =
99.59
Reference
=
c; =
!leS° =
-SO.50
CJI.o
Gas phase
10.72
~
!lrIfD =
-34.60
-231.56
-21.28
8.58
iltG°"'"
InK,
Reference
Reference
- 94.70
72.34
AtS° ;::
Continued
~ran
Gas phase
ArHo =
Gas phase
afHo "'"
933
0.01
-216.19
123.90
203.90
-444.02
-84.01
33.89
86CHAIHAL
76CON/GIN
l,3·Dioxane
(2 x O-(C)z) + (1 x C-(H)2(0)2) + (2 x C-(H)2(O)(C»
+
(1 ){ C-(H)z(C)z) + (1 ){ 1,3-dioxane rsc)
l,3.Dioxolane
(2 x O-(C)2) + (2 x C-(H)2(O)(C» + (1 x C-(H)z(O)2) +
(1 x 1,3-dioxolane rsc)
Literature - Calculated == Residual
Literature - Calculated = Residual
Reference
Reference'
Gas phase
arHo =
-340.60
-340.59
-0.01
82BYS/MAN
Liquid phase
!leHo = -377.50
c; =
143.90
-377.48
143.90
-0.02
0.00
82BYS/MAN
82BYS/MAN
Gas phase
I1tH°
=
-301.80
Liquid phase
ArHo
-337.40
c; = 118.00
-301.80
-337.40
118.00
0.00
0.00
0.00
59FLE/MOR
69PIH/HEI
76CON/GIN
J. Phya. Chem. Ref. Data, Vo•• 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
934
TABLE 16. Ethers (53) -
TABLE 16. Ethers (53) - Continued
Continued
C4HsOl
1,4-Dioxane
(2x Q-(C)2) + (4x C-(Hh(O)(C»+ (1 X 1,4-dioxane rsc), a = 2
Literature - Calculated = Residual
Methoxybenzene; Methyl phenyl ether, Anisole (Continued)
(1 x C-(H)3(C» + (1 x Q-(C)(CB» + (1 x Cs-(O)(CB)2) +
(5 x CB-(H)(CS)2)
Reference
Lilt:ntlurt: - Cakuh:ttt:u ; ; ; ; Rt:siuual
uas pnase
/lfHo =\, , -315.30
94.06
c; =
So =
299.78
/lfSo =
/ltG°=
InKe
=
Liquid phase
/lfHo =
-355.10
153.60
c; =
So =
270.20
/lrS° =
/l,.G0=
InKe
=
-315.29
94.06
299.78
-450.51
-180.97
73.00
-0.01
0.00
0.00
82BYS/MAN
69STU/WES
69STU/WES
-355.10
153.60
270.20
-480.09
-212.02
85.53
0.00
0.00
0.00
82BYS/MAN
85WIUCHA
85WIUCHA
2.47
1.31
-117.27
197.69
75FEN/HAR
75FEN/HAR
Reference
101.60
103.41
1.81
75FEN/HAR
Liquid phase
/lrHo =
-152.60
c; = 228.50
-153.07
231.33
0.47
-2.83
75FEN/HAR
75FEN/HAR
Reference
Gas phase
-223.40
0.00
CsHlOO
Literature - Calculated =Residual
Gas phase
/leHo =
Literature - Calculated = Residual
= - 223.40
Liquid phase
/lrHo = -114.80
c; = 199.00
Rcft:It:II~t:
Ethoxybenzene; Ethyl phenyl ether, Phenetole
(1 x C-(H)3(C» + (1 X C-(H)2(O)(C» + (1 x Q-(C)(Cs» +
(1 x CB-(O)(Csh) + (5 x Cs-(H)(CBh)
Oxane; Tetrahydropyran
(1 x Q-(C)2) + (2 x C-(H)2(O)(C» + (3 x C-(Hh(Ch) +
(1 x tetrahydropyran rsc)
/lfHo
C7H.O
65PEUPIL
I-Methoxy-3-methylbenzene; Methyl toly' ether
(2 x C-(H)3(C» + (1 x o-(C)(CB» + (1 x CB-(O)(CBh) +
(1 x CB-(C)(CB)2) + (4 x CB-(H)(CB)2) + (1 x meta corr)
Literature - Calculated - Residual
C,RIOO
Reference
Liquid phase
/lrH° =
- 258.30
=
140.60
c;
-258.30
140.59
0.00
0.01
58CAS/FLE2
76CON/GIN
l,3-Dioxepane
(2 x Q-(C)2) + (1 x C-(H)2(0)2) + (2 x C-(H)2(O)(C» +
(2 x C-(H)2(C)2) + (1 x 1,3-dioxepane rsc)
Literature - Calculated =Residual
= - 346.60
'-iquid phase
/lfH o = - 387.60
C; =
167.40
-103.57
-0.53
7OCOX/PIL
-153.88
221.59
-1.72
41BAD
CSHJOOl
Liquid phase
/lfH o =
-155.60
c; =
Reference
Gas phase
/lfHo
Gas phase
/lfH o = -104.10
-346.60
0.00
70COX/PIL
-387.60
167.38
0.00
0.02
57SKU/STR
76CON/GIN
1,2-Dimethoxybenzene
(2 x C-(H)3(C» + (2 x Q-(C)(CB + (2 x Cs-(O)(CB)2) +
(4 x Cs-(H)(CBh) + (1 x ortho corr)
»
Literature - Calculated =Residual
C.H1002
Reference
Gas phase
AfHo
Methoxybenzene; Methyl phenyl ether, Anisole
(1 x C-(H)3(C» + (1 x o-(C)(CB» + (1 x Cs-(O)(CB)2) +
(5 x CB-(H)(CB)2)
Literature - Calculated =Residual
= - 22't~R
-222.62
-0.76
58CASIFLE3
-280.24
262.80
-10.06
58CAS/FLE3
C7HsO
Liquid phase
/lfH o = - 290.30
c; =
Reference
Gas phase
/lrH° =
-67.90
-70.51
2.61
75FEN/HAR
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
16. Ethers (53) -
Continued
TABLE
1,1' -Oxybisbenzene; Diphenyl ether;
DipbenyJ oxide
(10 X Ca-{H)(CS)2) + (2 x Ca-{O)(Cs)z) + (1 x Q-(CS)2)
CURIOO
17. Aldehydes (16)
Metbanal; Formaldehyde
(1 x CQ-(Hh. Formaldehyde).
C7
= 2
Literature - Calculated = Residual
Literature - Calculated = Residual
935
Reference
Reference
Gas phase
AfRO =
Gas phase
A,Jr
=
52.00
Liquid phase
A(Ho =
-14.90
So =
/lrSo =
AtG° =
InKr =
50.94
-14.89
290.83
-533.43
144.15
'-58.15
1.06
-0.01
72MOR2
51FURIGIN
c;
=
So =
/ltS° =.
/lIJo =
-108.60
35.40
218.78
=
InK,
Ethana); Acetaldehyde
(1 x C-(H)3(C» + (1 X CQ-(H)(C».
=
C; =
So =
- 32.10
-28.90
216.56
216.62
233.93
233.82
AcS"'=
-~90.44
AtG°=
147.14
-59.35
InKf
=
0.00
0.00
0.00
(1
-3.20
-0.06
0.11
51FURIGIN
51FURIGIN
51FURIGIN
Gas phase
AeHo =
- 166.10
C; =
54.64
So =
264.22
ArS° =
70FLE/PIL
69STU/WES
69STUIWES
=3
Literature - calculated =Residual
Solid phase
AIr
-108.60
35.40
218.78
-20.06
-102.62
41.40
Reference
-166.65
0.55
38DOLIGRE
54.73
265.22
-109.93
-0.09
69STU/WES
69STU/WES
-1.00
-133.87
A,G'"
=
1nKc
Litjui!.J
54.00
pha~~
AfHo =
C; =
So =
-191.80
89.05
117.30
AcS°=
1!l,G0 =
InKr =
-190.03
101.58
176.85
-198.29
-130.91
52.81
1.77
-12.53
-59.55
49COL/DEV
88LEBNAS
88LEBNAS
Ethanedial; Glyoxal
(2 x CD-(H)(CO»
Literature - Calculated = Residual
Reference
Gas phase
AfRO =
-211.96
-211.96
Propanal; Propionaldehyde
(1 x C-(Hh(C» + (1 x C-(Hh(CO)(C»
Litc:aalu.r~ -
0.00
70FLEIPIL
+ (1 x CD-(H)(C»,
Calcuhlh:d = Rt:::siductl
(1
C3H,O
= 3
Reference
Gas phase
AfH o
C;
...
So =
ArS°=
AtG
o
InKe
--
-
189.40
-188.49
-0.91
78.66
79.42
-0.76
-0.08
304.72
304.80
67BUc/COX
69STU/WES
69STU/WES
-206.66
126.87
51.18
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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936
E. S. DOMALSKI AND E. D. HEARING
TABLE
17. Aldehydes (16) -
Propanal; Propionaldebyde (Continued)
(1 x C-(H)3(C» + (1 x C-(H)z(CO)(C»
Continued
TABLE
C3~O
+ (1 x Co-{H)(C», 0'
Literature - Calculated =Residual
= 3
17. Aldehydes (16) - Continued
Pentanal; Pentaldebyde
CSHIOO
(1 x C-(H)3(C» + (2 x C-(H)z(C)z) + (1 x C-(H)z(CO)(C» +
(1 x CD-(H)(C», 0' = 3
Reference
Litt:IalulI;:; - Cakulalcu -- RCliidual
Rcfcn;m;c
Liquid phase
411°
C;
= - 215.30
=
159.10
So =
212.90
4 fSo =
4f(;o =
InKf =
-214.17
130.87
216.72
-294.73
-126.29
50.95
-1.13
28.23
-3.82
67BUC/COX
77KORNAS
77KORNAS
trans..l ..Butenal; Crotonaldebyde
(1 x C-(H)3(C» + (1 x Cr-{H)(C» + (1 x C,,(H)(CO» +
(1 x CO-(H)(CcJ»
Literature - Calculated =Residual
Gas phase
411° =
-100.60
Liquid phase
4 fHo = -144.10
-100.60
-143.00
0.00
-1.10
C4~O
Reference
Gas phase
4 rHo =
- 228.50
C; =
125.35
So =
382.96
4 fSo =
4,0°=
InKr =
Liquid phase
4 rHo = -267.30
C; = 174.39
So =
273.59
4rSo =
4,0°=
InK{ =
-229.75
125.20
383.12
-400.96
-110.20
44.46
-265.63
191.71
281.48
-502.60
-115.78
46.71
1.25
0.15
-0.16
-1.67
-17.32
-7.89
60TJE
Butanal; Butyraldehyde
C..HsO
(1 x C-(H)3(C» + (1 x C-(H)z(C)z) + (1 x C-(H)z(CO)(C» +
(1 x CO-(H)(C», 0' = 3
Gas phase
4{Ho = -204.70
C; =
102.59
So =
344.93
4tS° =
4,0° =
InKr
=
Liquid phase
4{Ho = - 239.40
C; = 164.70
SO =
242.70
4 rSo
=
4"<;°=
InKr
=
-209.12
102.31
343.%
-303.81
-118.54
47.82
4.42
0.28
0.97
-239.90
161.29
249.10
-398.67
-121.04
48.83
0.50
3.41
-6.40
7OCON
84VAS/PET
84VAS/PET
38D0l1GRE
Hexanal; Hexaldebyde
C6H u O
(1 x C-(H)3(C» + (3 x C-(H)z(C)z) + (1 x C-(H)2(CO)(C» +
(lxCO-(H)(C»,O' = 3
Literature - Calculated = Residual
Literature - Calculated =Residual
7OCON
69STU/WES
69STU/wES
Reference
Gas phase
4rHo =
C; =
148.24
422.88
So
4"s° =
4,0°=
tnKe =
79SUN/SVE
69STU/WES
69STU/WES
Liquid phase
4fHo =
C;
==
So =
4"s° =
4tG°=
InKe =
210.40
280.30
-250.38
148.09
422.28
-498.11
-101.87
41.09
-291.36
222.13
313.86
-606.53
-110.52
44.58
Reference
0.15
0.60
69STU/WES
69STU/WES
11.73
-33.56
91VAS/BYK
91VAS/BYK
79SUN/SVE
89VAS/LEB
89VASILEB
Heptanal; Heptaldehyde
(1 x C-(H)J(C» + (4 x C-(H)z(C)z) + (1 x C-(H)z(CO)(C»
(1 xCD-(H)(C», 0' = 3
Literature - Calculated =Residual
Gas phase
4 fHo =
c;
=
So =
11r,S° =
4"G° =
InKe
=
- 263.80
171.08
461.66
-271.01
170.98
461.44
C7H140
+
Reference
7.21
7OCOX/PIL
0.10
69STU/WES
69STU/WES
0.22
-595.26
-93.53
37.73
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE 17. Aldehydese (16) - Continued
Heptanal; Heptaldehyde (Continued)
(1 x C-(Hh(C» + (4 x C-(H)2(C)2) + (1 X C-(H)z(CO)(C»
(1 x CQ-(H)(C», 0' = 3
Literature - Calculated = Residual
C7H 14 0
+
Continued
Decanal; Decaldebyde
(1 x C-(H)3(C» + (7 x C-(H)Z(C)2) + (1 x C-(H)z(CO)(C»
(1 x CQ-(H)(C», a = 3
Literature - Calculated = Residual
Reference
C 1oH200
+
Reference
Gas phase
Liquid phase
1:1J10:;;
- 311.50
C; :;;
230.15
335.43
So =
At,S° -
17. Aldehydes (16) -
937
I:1po=
InKf =
-317.09
252.55
346.24
710.46
105.27
42.46
5.59
-22.40
10.81
60NIC
84VAS/PET
84VAS/PET
I:1fHo :;;
c; =
SO =
239.70
578.56
AcSo
!!t.,.G0 :;;
InKe :;;
Odanal; Oc:taldebyde
CdI 160
(1 x C-(H)3(C»+ (5 x C-(H)2(C)z) + (1 X C-(H)2(CO)(C» +
(1 x CO-(H)(C», 0' = 3
Literature - Calculated =Residual
Reference
-332.90
239.65
578.92
0.05
-0.36
69STU/WES
69STU/WES
-24.14
-13.92
84VAS/PET
84VASIPET
-886.72
-68.53
27.64
Liquid phase
4fHo =
319.67
c; =
So =
429.46
ArS° =
A,.G° =
InKe =
~394.28
343.81
443.38
-1022.25
-89.50
36.10
Gas phase
4.rfr
c;
193.97
-291.64
193.87
0.10
69STU/WES
500.66
500.60
0.06
69STU/WES
=
=
$0 "'"
ll.,s0 =
ll.,G0=
lnK, =
c;
=
So =
259.58
365.45
AcS°=
!!t."G0=
lnKr
-342.82
282.97
378.62
-814.39
-100.01
4-
CJI.o
(1 Y. C-(H)(CO)(Ch) + (1 x CO-(H)(C» +
Literature - Calculated =Residual
-23.39
-13.17
Reference
Gas phase
4fHo =
-215.80
-213.68
-2.12
75CON
Liquid phase
4cHo = -247.30
-245.89
-1.41
75CON
84VAS/PET
84VAS/PET
c;
40.34
"'"
(2 y. C-(H);,(C»
(2x-CH3 corr (tertiary»
-692.41
-85.20
34.37
Liquid phase
1:1J10 =
2-MethyJpropanal; Isobutyraldehyde
=
155.47
So =
!!t.fSo =
11,.G°=
Non.n.'; Non.ldehyde
C ltH 1S O
235.63
-412.14
-123.01
lnKr =
49.62
(1 x C-(H)3(C» + (6 x C-(H)z(C)2) + (1 x C-(H)z(CO)(C» +
(1 xCO-(H)(C», 0' :;; 3
Literature - Calculated = Residual
Gas phase
!!t.fHo =
C; =
SO =
216.81
539.61
4rS°=
AtG°
InK, =
-312.27
216.76
539.76
-789.56
0.05
-0.15
Reference
2.Ethylhexanal
CaHl'O
(2 x C-(H)3(C» + (4 x C-(H)z(C)2) + (1 x C-(H)(CO)(C)2) +
(1 x CO-(H)(C»
Literature - Calculated = Residual
Reference
299.62
291.68
-7.94
7OCOXIPIL
~348.50
-344.45
4.05
69STU/WES
69STU/WES
Gas phase
-76.86
ArYo -
31.01
Liquid phase
Apo
Liquid phase
.!!t,Jlo =
c; =
So =
!leS° =
4"G°=
InKe =
290.26
396.92
-368.55
313.39
411.00
-918.32
-94.75
38.22
c; =
-23.13
-14.08
84VAS/PET
84VAS/PET
So =
I1rS° =
11,.G°=
InKe =
60TJE
277.15
365.15
-827.86
-97.62
39.38
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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938
E. S. DOMALSKI AND E. D. HEARING
TABLE 17. Aldehydes (16) -
TABLE 18. Ketones (42)
Continued
Funural
(3 x C o-(H)(CO)2) + (1 x CB-(CO)(CB )2) + (1 x O-(CO)2) +
(1 x CO-(H)(Co» + (1 x Furan rsc)
Literature - Calculated = Residual
CsR.Oz
-151.04
-154.26
3.22
75KUD/KUD
- 201.60
-198.38
-3.22
18
Literature - Calculated = Residual
Gas phase
apo =
-217.50
C; =
74.89
So =
294.93
arS° =
atG° =
Liquid phase
afHo =
=
Reference
Reference
Gas phase
afHo =
Propanone; Acetone; Dimethyl ketone
(2 x C-(H)3(CO» + (1 x CO-(C)2), (J'
29LAN/BAY
InKc =
-217.19
74.89
294.92
-216.54
-152.63
61.57
-0.31
0.00
0.01
65BUC/HER
69STU/WES
69STU/WES
-247.98
125.93
200.41
-0.12
-1.25
0.00
57PEN/KOB
Liquid phose
Benzaldehyde
C7~O
(5 x Cs-{H)(CO)2) + (1 x C o-(CO)(CO)2) + (1 x Co-(H)(CB», (J' = 2
Literature
Calculated - Residual
Reference
acHo =
C;
=
So =
A"s° -
-248.10
124.68
200.41
311.04
atG°=
InKc
29KEL3
29KEL3
-155.24
62.62
=
Gas phase
6fHo ....
- 36.80
-36.80
0.00
75AMD/CON
Butanone; Methyl ethyl ketone
(2 x C-(H)3(C» + (1 x CO-(C)2) + (1 x C-(Hh(CO)(C»,
Liquid phase
afHo
c;
=
- 86.82
=
172.00
-86.82
172.01
0.00
-0.01
(J'
C..H.O
= 9
75AMB/CON
75AMB/CON
Literature - Calculated = Residual
Reference
Gas phase
acHo =
C;
=
So =
acSo =
-238.90
102.88
338.11
atG°=
InKc
=
SO
=
=
79SUN/SVE
69STUIWES
69STU/WES
-272.12
155.22
-1.08
3.48
79SUN/SVE
68AND/COU
240.28
1.28
68AND/COU
59.44
Liquid phase
acHo = -273.20
C; =
158.70
afSo
0.13
3.30
-2.15
-239.03
99.58
340.26
-307.50
-147.35
239.00
-407.49
-150.63
atG° =
InKf =
60.76
2·Pentanone; Methyl propyl ketone
CSHIOO
(2 x C-(H)J(C» + (1 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C)) +
(1 x Co-(C)2), (J' = 18
Literature - Calculated = Residual
Reference
Gas phase
acHo =
C; =
So =
acSo =
atG°=
InKc
_I Dhu.
~ha_
=
-259.05
120.96
376.18
-259.66
122.47
373.66
-410.42
-137.29
55.38
0.61
-1.51
2.52
70HAR/HEA
69STUIWES
69STU/WES
Daf nata Vftl ?? lift A 1QQ'l
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
18. Ketones (42) -
Continued
TABLE
2-Pentanone; Metbyl propyl ketone (Continued)
CSHIOO
(2 x C-(H)3(C» + (1 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)2)'
(T
= 18
Literature - Calculated = Residual
Liquid phase
AfH o =
-297.29
C; ==
184.20
So
=
274.10
18. Ketones (42) -
(2 x C-(H)3(C» + (1 x CQ-(C)2) + (2 x C-(H)2(CO)(C»
(1 x C-(H)z(C)z), (J' = 18
Literature - Calculated = Residual
Reference
0.56
1.44
1.44
70HAR/HEA
68AND/COU
68AND/COU
AfHo ==
C; ==
- 278.25
so =
-281.50
147.16
413.24
~S07.1S
ArGO =
InKr =
4tS° -
-145.37
58.64
A,o°=
InKe
-130.29
52.56
3-Pentanone; Dietbyl ketone
CSHIOO
(2xC-(H)3(C))+(2xC-(H)2(CO)(C))+(lxCO-(C)2),
Literature - Calculated = Residual
=
SO =
4.So -
370.00
ArGo =
InKe =
6.tS° ==
ArGo ==
InKr ==
-260.87
124.27
374.08
410.00
-138.63
55.92
(J'
=
18 .
Reference
2.92
70HAR/HEA
-4.08
65BUC/HER
Liquid phase
AfHo = - 320.13
C; =
216.90
So ==
305.31
!J.tS° =
ArGo =
InKe =
-296.26
184.51
280.15
-503.93
-146.01
58.90
-0.25
6.39
-14.15
70HARIHEA
68AND/COU
68AND/COU
Gas phase
!J.[Ho =
C;
-321.99
214.93
312.53
-607.86
-140.76
56.78
70HAR/HEA
1.86
1.97
-7.22
70HAR/HEA
70AND/COU
70AND/COU
So
Literature - Calculated =Residual
ArGo:
InK, "'"
52.02
So =
t.rSo =
=
0.50
=
AIHo =
C; =
=
273.26
373.84
ArS° =
!J.f(JO =
InK!
-280.29
145.36
412.82
-507.57
-128.96
Reference
Liquid phase
So
Reference
CsH160
-321.55
191.14
491.14
-701.87
-112.29
45.30
=
!J.rS° =
A,o° =
2.Hexanone; Methyl butyl ketone
CJI120
(2 x C-(H),(C» + (2 x C-(H)z(C)z) + (1 x C-(Hh(CO)(C» +
(1 x CO-(C)2), (J'
18
C; =
Reference
2-0ctanone; Metbyl bexyl ketone
(2 x C-(H)3(C» + (1 x C-(II)2(CO)(C» + (1 x Co-(C)2) +
(4 x C-(H)2(C)2), (J' = 18
InK[
Gas phase
!J.rHo = -279.79
C," 120
3.25
Literature - Calculated = Residual
Liquid phase
AfHo ==
- 296.51
C; ==
190.90
So ==
266.00
+
Gas phQ50
-297.85
185.64
272.66
-511.42
C;
Continued
3-Hexanone; Etbyl propyl ketone
&t,S0 ...
Gas phase
ArHo = -257.95
939
=
375.04
276.90
369.80
-823.21
-129.60
52.28
-3.64
650ET
4.04
650ET
70HARJHEA
5-Nonanone; Di-n -butyl ketone
C,H1aO
(2 x C-(H)J(C» + (4 x C-(H)2(Ch) + (2 x C-(H)z(CO)(C» +
(1 x CD-(C)2), (J'
18
Literature - Calculated = Residual
Reference
Liquid phase
4 1RG ...
C; =
So :
AcS° ==
ArGO:
InK, =
322.01
323.58
1.57
213.38
308.11
216.06
305.04
-615.35
-2.68
3.07
-140.11
56.52
701 lAM IDA
70AND/COU
70AND/COU
Gas phase
AcHo
- 344.94
C; =
So =
AfSo =
t:...Go =
InKf
=
-343.39
215.83
530.72
-798.60
-105.29
42.47
1.55
70HAR/HEA
J. PhY8. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
940
TABLE
18. Ketones (42) -
Continued
TABLE
5-Nonanone; Di-ll-butyl ketone (Continued)
c,u180
(2 X C-(H)3(C» + (4 x C-(H)2(C)z) + (2 x C-(H)z(CO)(C» +
(1 x CO-(C)2), a = 18
Literature - Calculated - Residual
InKf
Continued
2-Tetradecanone; Methyl II-dodecyl ketone (Continued)
C1..H280
(2 x C-(H)3(C» + (1 x CO-(C)2) + (1 x C-(H)z(CO)(C» +
(10 x C-(H)2(C)2), a = 18
Roforonc;c;
Literature - Calculated - Residual
Reference
Solid phase
Liquid phase
I1{Ho =
C;=
So =
I1{So =
11"G°=
18. Ketones (42) -
\, ;- 398.24
303.59
401.41
=
-399.18
306.19
409.67
-919.65
-124.99
50.42
0.94
-2.60
-8.26
70HARIHEA
70AND/COU
70AND/COU
I1{Ho
C;
=
415.20
=
-573.43
409.91
5.29
79SUN/SVE
2-Pentadecanone; Methyill-tridecyl ketone
C15H300
(2 x C-(H)3(C» + (1 x Co-(C)2) + (1 x C-(H)2(CO)(C» +
(11 x C-(H)2(C)2), a = 18
Literature - Calculated =Residual
6-Undecanone; Di-n -penty. ketone
Cu H210
(2 XC-(H)3(C» + (6 x C-(H)2(C)2) + (2 x C-(Hh(CO)(C» +
(1 x CO-(C)2), a = 18
.
Reference
Gas phase
Literature - Calculated = Residual
Gas phase
I1JfO = - 387.41
c; =.
So =
I1{So =
Liquid phase
I1rHo = -448.13
InKf
=
70HARIHEA
C;
=
-465.96
351.37
765.26
-1381.93
-53.94
21.76
=
So =
I1rS° =
11"G°=
InKe =
-992.90
-88.62
35.75
InKr =
11,s° =
11"G° =
-2.76
I1{Ho
609.04
11"G° =
C; =
So =
-384.65
261.61
Reference
-450.64 .
367.03
474.43
-1127.51
-114.47
46.18
Liquid phase
AcH o =
-555.15
489.84
596.46
-1550.73
-92.80
37.44
C; =
2.51
70HARIHEA
Solid phase
I1rHo
=
C; =
2-Tetradec:anone; Methyl II-dodecyl ketone
C1.JI280
(2 x C-(H)3(C» + (1 x CO-(C)2) + (1 x C-(H)2(CO)(C» +
(10 x C-(H)2(C)2), a = 18
Literature - Calculated =Residual
So =
I1rS° =
11"G° =
InKf =
426.77
-602.84
431.83
-5.06
79SUN/SVE
3-Methyl-2-butanone; Methyl isopropyl ketone
(3 x C-(H)3(C» + (1 x C-(H)(CO)(C)2) + (1 x CO-(C)2) +
(2x-CH3 carr (tertiary»
C,H ••O
Reference
Literature - Calculated = Residual
Reference
Gas phase
11J1° =
c; =
So =
11,s°.
11,0°=
InKf
=
-445.33
328.48
726.10
-1284.78
-62.27
25.12
Liquid phase
l1J/o=
-529.42
459.42
564.08
c; =
So =
A.lSo =
-1446.80
11"G°=
InKf =
-98.06
39.56
Gas phase
I1fHo
=
-262.57
Liquid phase
I1fHo = -299.47
C; =
So =
I1fSo =
A"G°=
InKe =
-264.22
1.65
70HAR/HEA
-303.84
179.82
259.19
-524.89
147.35
59.44
4.37
70HARIHEA
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
18.Ketones (42) -
Continued
TABLE
2-Methyl-3-pentanone; Ethyl isopropyl ketone
(3 x C-(H)3(C» + (1 x C-(H)(CO)(C)2) + (1 x CD-(Ch) +
(1 x C-(H)2(CO)(C»+ (2x-CH3 corr (tertiary»
Literature - Calculated = Residual
C~120
-286.06
-0.04
70SEL
ArHo == . - 325.90
-327.98
209.11
299.06
-621.33
-142.73
57.58
2.08
70SEL
-
==
So ==
~tS° ==
~tG°==
InKr =
AfHo =
ArHo ==
c;
==
So
tltS° ==
tlpo=
InKf ==
3,3-Dimethyl-2-butanone; Methyl tert-butyl ketone
(4 x C-(H)J(C» + (1 x CD-(Ch) + (1 x C-(CO)(C)3) +
(3 x --cH., corr (quaternary»
Literature - Calculated =Residual
-311.10
-311.25
0.15
70SEL
Reference
- 352.92
233.70
318.00
-359.70
233.71
317.97
-738.73
-139.45
56.25
6.78
70SEL
70AND/COU
70AND/COU
-0.01
0.03
2~,4-Trimethyl-3-pentanone;
Isopropyl tertbutyl ketone
CaH.,O
(S x C-(Hh(C» + (1 x C-(CO)(Ch) + (1 x C-(H)(CO)(C)L) +
(1 x CQ-(C)2)+ (2 X-CH3 coer (tertiary»+
(3 x -CH3 coer (quaternary»
Literature - Calculated ~ Residual
Gas phase
tlcHo =
Reference
Liquid phase
Liquid phase
c;
Literature - Calculated = Residual
C7H 140
Gas phase
286~10
==
Continued
2,4-Dimethyl-3-pentanone; DiisopropyJ ketone
(4 x C-(H)J(C» + (2 x C-(H)(CO)(Ch) + (1 x CO-(C)2) +
(4 x -CH3 corr (tertiary»
Reference
Gas phase
~fHo
18. Ketones (42) -
941
- 290.67
-291.46
0.79
Reference
70HAR!HEA
Gas phase
!:'rH o =
Liquid phase
tltHO = -328.54
c; =
206.90
So ==
282.42
tl,s° ==
AtG°
InKr =
-330.22
206.88
281.03
-639.36
-139.60
56.31
1.68
0.02
1.39
70HAR/HEA
70AND/COU
70AND/COU
tl(Ho
c;
=
- 381.60
=
So
Literature - Calculated = Residual
Reference
-338.49
0.19
70SEL
-386.08
260.77
339.81
-853.20
4.48
70SEL
Liquid phase
tl,s° =
Ap o =
JnKr =
2,2-Dimethyl-3-pentanone; Ethyl tert-butyl ketone
(4 x C-(H):,(C» -4- (1 x C-(CO)(C)3) -4- (1 x CO-(C)z) 4(1 x C-(Hh(CO)(C» + (3 X-CH3 corr (quaternary»
Gas phase
tlrHo =
-313.72
- 338.30
-131.70
53.13
2,2,4,4-Tetramethyl-3-pentanone; Di-tertbutyl ketone
(6 x C-(H)3(C» + (2 x C-(CO)(C)3) + (1 x CO-(C)2) +
(6x-CH3 COTT (quat/quat»
Literature - Calculated = Residual
-313.30
-0.42
Reference
70SEL
Gas phase
tlrH o =
Liquid phase
~rHo =
- 356.10
-354.36
SO =
tl,s°=
tl,(;o
320.90
-735.80
-134.98
c;
InK!
-1.74
- 345.81
-342.21
-3.60
70SEL
-389.96
287.83
-1.14
70SEL
70SEL
236.17
54.45
Liquid phase
!:'rH o = -391.10
c;
So
_
tltS° =
tl,Go =
InKr
361.65
-967.67
-101.45
40.92
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
942
TABLE IS. Ketones (42) -
Continued
TABLE
4111s0
2,6-Dimetbyl-4·beptanone
(4 x C-(H)3(C»+ (2x C-(H)(Ch)+ (4 X-CH3 corr (tertiary»+
(2 x C-(H)z(CO)(C» + (1 x CQ-{C)2)
18. Ketones (42) -
Continued
2,4-Pentanedione (Continued)
(2 x C-(H)3(C» + (2 x CQ-{C)2) + (1 x C-(H)Z(CO)2)
Literature - CalCUlated = Residual
Literature - Calculated =Residual
Reference
Reference
Liquid phase
4 rH o =
Gas phase
= - 357.61
c; =
d.clr
-356.77
-0.84
70SEL
c;
= - 4OS.50
1.24
70SEL
=
so =
/!,.rS°
a,G°
=
=
- 423.80
-423.80
0.00
57NIC
194.46
=
215.89
Liquid phase
d.eHo
c;
-409.74
300.23
398.97
-930.35
C!:HsO
Cyclopentanone
(2 x C-(Hh(C)2) + (2 x C-(H)2(CO)(C» + (1 x CO-(C)z) +
(1 x cyclopentanone rsc)
Literature - Calculated =Residual
Reference
-132.36
InK, =
53.39
Gas phase
afH o =
CuHuO
2,2,6,6-Tetrametbyl-4-beptanone
(6x C-(H)J(C»+ (2x C-(Ch) + (6X-CH3 corr (quaternary»+
(2 x C-(H)2(CO)(C» + (1 x CQ-{C)z)
Literature - Calculated =Residual
Gas phase
At1l° =
-421.20
c; =
-41RR7
-194.76
-194.76
0.00
72WOL
Liquid phase
a,Ho =
-237.40
-237.40
0.00
72WOL
Reference
71SEL
Cydohexanone
(3 x C-(H)Z(Ch) + (2 x C-(H)2(CO)(C»
(1 x cyclohexanone rsc), (J'
2
CJI.eO
+ (1 x CQ-(C)2) +
260.25
Literature - Calculated = Residual
Reference
Liquid phase
arHo =
c; =
So
-474.10
-477.06
2.96
71SEL
=
ArSo =
-1185_89
4,G° =
JnKe =
-123.49
49.S1
Gas phase
a,Ho =
C; ""
350.91
416.05
SD
4rS
D
/!,.fH o
Literature - Calculated =Residual
0.00
0.00
72WOL
69STU/WES
112_17
OJlO
llQSTI J/WF.S
0.00
0.00
0.00
SONAK/SUG
8ONAK/SUG
=
122_17
-467.65
=
-88.31
35.62
Reference
= - 272.63
C; =
So =
arS°
177.20
221.98
=
a,GD =
InKr ==
Gas phase
-327.10
-327.10
0.00
= - 365.30
-365.30
-0.00
-272.63
177.20
221.98
-567.84
-103.33
72WOL
41.68
54NIC/SZW
Liquid phase
afHo
109.66
Liquid phase
(2 x C-(H)J(C» + (2 x CQ-(C)(CO»
=
-227.74
109.66
atG o =
InKe =
Biac:etyl; 2,3.Butanedione; Diacetyl
/!,.fHo
-227.74
54NIC/SZW
Cycloheptanone
(4XC--(H)z(C)z) I (2xC(H)z(CO)(C») + (1 xCO(Ch)+
(1 x cycioheptanone rsc)
Literature - Calculated =Residual
C7H u O
Reference
2,4-Pentanedione
(2 x C-(H)3(C» + (2 x CQ-(C)z) + (1 x C-(H)z(CO)z)
Gas phase
Literature - Calculated =Residual
Reference
Gas phase
a,jr
=
afH o
= - 248.11
-24S.11
0.00
72WOL
-297.65
0.00
72WOL
Liquid phase
- 3S0.60
-380.60
0.00
70IRV/WAD
afH o
-
297.65
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943
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
18. Ketones (42) -
Cydoodanone
(5 x C-(H)2(C)z) + (2 x C-(H)2(CO)(C»
(1 x cyclooctanone rsc)
Continued
TABLE
CsH140
+ (1 x CQ-(C)2) +
Literature - Calculated = Residual
-272.17
-272.17
0.00
72WOL
Uquid phase
AJr = - 320.68
-320.68
0.00
nWOL
Solid phase
AfHo = - 323.42
-323.42
ArHo =
Cyclononanone
(6 x C-(H)z(C)2) + (2 x C-(H)2(CO)(C»
(1 x cyclononanone)
0.00
Continued
CUHlOO
+ (1 x CO-(C)2) +
Literature - Calculated = Residual
Liquid phase
fl.rH o =
- 386.35
-386.35
0.00
Cyclododecanone
(9 x C-(H)Z(C)2) + (2 x C-(H)z(CO)(C»
(1 x cyclododecanone)
Reference
72WOL
+ (1 x CQ-(C)z) +
Literature - Calculated = Residual
nWOL
C 12Hn O
Reference
Gas phase
ArHo =
- 349.11
-349.11
0.00
72WOL
Reference
Liquid phase
fl.rH o =
-414.59
-414.59
0.00
72WOL
Solid phase
ArHo = -431.33
-431.33
0.00
nWOL
C,H160
+ (1 x CQ-(C)z) +
Literature - Calculated = Residual
Gas phase
arHo =
-279.70
Cycloundecanone (Continued)
(8 x C-(H)z(C)2) + (2 x C-(H)2(CO)(C»
(1 x cycloundecanone)
Reference
Gas phase
18. Ketones (42) -
-279.70
0.00
nWOL
- 332.85
-332.85
0.00
72WOL
Solid phase
apo = - 334.94
-334.93
-0.01
72WOL
Liquid phase
ArHo =
Cyclodeeanone
(7 x C-(H)2(C)2) + (2 x C-(H)z(CO)(C»
(1 x cyclodecanone)
C1oH180
apo;::
- 305.06
Liquid phase
aIr = - 363.42
-305.06
-363.42
Literature - Calculated = Residual
Gas phase
fl.rH o =
-414.50
-414.50
0.00
38WOL/WEG
0.00
0.00
Reference
Solid phase
fl.rH o = - 491.90
-491.90
0.00
33 RUZ/SCH
72WOL
Cyc:ioheptadecanone
(1 x CQ-(C)z) + (2 x C-(H)z(CO)(C»
(1 x cycloheptadecanone rsc)
CUHlOO
C.7H3ZO
+ (14 x C-(H)z(C)z) +
Literature - Calculated = Residual
nWOL
(1::1~
Cydoundecanone
(8 x C-(H)2(C)2) + (2 x C-(H)2(CO)(C»
(1 x cycloun~ecanone)
Reference
+ (1 x CQ-(C)z) +
Literature - Calculated;:: Residual
Gas phase
Cyclopentadecanone
C15H180
(1 X CQ-(C)2) + (2 x C-(H)2(CO)(C» + (12 x C-(H)z(C)z) +
(1 x cyclopentadecanone rsc)
Reference
ph::l"e
ArHo =
- 460.30
-460.30
0.00
38WOL/WEG
- 536.00
-536.00
0.00
33RUZISCH
+ (1 x CO-(C)2) +
Solid phase
Literature - Calculated = Residual
Reference
ArHo
Gas phase
apo
- 322.00
-322.00
0.00
72WOL
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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944
E. S. DOMALSKI AND E. D. HEARING
TABLE
18. Ketones (42) -
Continued
TABLE
Acetophenone; Methyl phenyl ketone
CallaO
(1 X C-(H)3(C» + (1 X co-{C)(Ce» + (1 X ce-(CO)(Ceh) +
(5 X Ce-(H)(Ce)2)
18. Ketones (42) - Continued
Benzophenone; Diphenyl ketone
C13H180
(10 x C B-(H)(CS)2) + (2 x Cs-(CO)(Ce)2) + (1 x Co-(Ce)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
!J.J-fO =
Gas phase
!J.rH°=
Reference
Reference
60.30
59.10
1.20
83DEK/VAN
Liquid phase
!J.fH o =
-16.30
-16.40
0.10
83DEK/VAN
Solid phase
!J.fH o =
- 34.40
C; =
224.81
-34.40
224.85
0.00
-0.04
59COUCAM
83DEK/VAN
-106.53
Liquid phase
!J.rH° = -142.50
C; = 227.60
-141.53
227.62
-0.97
-0.02
61COIlLAT
39PHI
I-Phenyl-l-propanone; Ethyl phenyl ketone
C,HioO
(1 X C-(H)3(C» + (1 X C-(H)2(CO)(C» + (1 X CO-(C)(CB» +
(1 X CB-(CO)(Ceh) + (5 X CB-(H)(CB)2)
Literature - Calculated = Residual
4-Methylbenzophenone; Phenyl p-toly. ketone
C1dl120
(1 X C-(H)3(C» + (9 x CB-(H)(Ce)2) + (2 x CB-(CO)(CB)2) +
(1 x Co-(CB)2) + (1 x CB-(C)(CBh)
Literature - Calculated = Residual
Gas phase
!J.J-fO =
Reference
-128.37
Liquid phase
!J.rH° = -167.20
c;
Reference
=
Gas phase
!J.fH o =
-165.67
256.91
-1.53
26.67
61COIlLAT
Liquid phase
I!t.fHo =
I-Phenyl-l-propanoDe; Methyl benzyl ketone
c,HIOO
(1 x C-(H)3(CO)) + (1 x Co-(Cll) + (1 x c-(Hh(CO)(CB)) +
(1 x ce-(C)(CB)2) + (5 x cs-(H)(CB)2)
Literature - Calculated = Residual
Gas phase
!J.fHo =
-53.01
Solid phase
I!t.fH o =
-77.80
c; =
-73.77
248.91
-4.03
59COUCAM
Reference
- 98.40
-98.44
0.04
54NIC/SZW
Liquid phase
!J.jfO =
-151.90
-152.08
0.18
54NIC/SZW
4-Ethyl benzophenone
Cl!H140
(9 x CB-(H)(CBh) + (2 x CB-(CO)(CO)2) + (1 x Co-(C)(CO)2) +
(1 x Co-(CBh) + (1 x C-(Hh(C)) + (1 x C-(Hh(C)(CR))
Literature - Calculated = Residual
Reference
Gas phase
AfH o
I-Phenyl.. l-butanone; Propyl phenyl ketone
CloHllO
(1 x C-(H):\(C» + (1 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x Co-(C)(Ce» + (1 x Cs-(CO)(CB)2) + (5 x Cg-{H)(CB)2)
Literature - Calculated =Residual
Solid phase
AfHo =
I!t.rH°=
-149.00
Liquid phase
I!t.fH o = -188.90
-191.40
c;
2.50
-77.82
13.52
59COUCAM
Reference
Gas phase
C/~ =
Liquid phase
AcHo =
-64.30
5.33
-95.87
298.29
61COULAT
287.33
J. PhYI. Chern. R.f. Data, Yol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 18. Ketones (42) -
TABLE 19. Acids (89)
Continued
Dipbenyletbanedione; BeozU; Dipbeoyl diketone
Cl"~1802
(10 X CB-(H)(CB)2) + (2 X CB-(CO)(Coh) + (2 X CQ-(CO)(CB»
Literature - Calculated = Residual
Gas phase
AfffO ==
Methanoic acid; Formic acid
(1 x O-(H)(CO» + (1 x CQ-(H)(O»,
Reference
=1
Reference
Gas phase
- 55.50
-55.50
0.00
59A1H
AcHo =
-378.70
-378.69
=
-0.01
45.23
45.23
0.00
69STUIWES
So =
248.74
248.74
-92.61
-351.08
141.62
0.00
69STUIWES
2.56
-3.89
1.12
A,s° =
-428.06
102.92
132.96
-208.39
At<]" =
-365.93
Ar;S° =
Solid phase
=;:
C1
Literature-Calculated = Residual
C;
a,Ho
945
-153.90
-153.90
0.00
62PAR/MOS'
a,o°=
InK(
l,3-Diphenyl-l,3-propanedione; DibenzoyJmetbane
CUHU02
(10 X CB-(H)(CB )2) + (2 x Cs-{CO)(CB)2) + (2 x CQ-(C)(C8 » +
(1 x C-(H)2(CO)2)
Literature - Calculated = Residual
Reference
=
Liquid phase
4rHo = -425.50
C; =
99.03
Soc
131.84
InKr
=
70KON/WAD
64LEB
41STOIFIS
41STO/FIS
147.61
Gas phase
aRo
=
-159.26
Etbanuic add; Acetic add
Liquid phase
4,lfO =
c; ==
Literature-Calculated =Residual
-210.89
397.84
Solid phase
afHo = - 224.90
-224.90
C1H..Ol
+ (1 x CQ-{C)(O» + (1 X Q-(H)(CO», a == 3
(1 X C-(H)3(C»
0.00
65KOZJSHI
Gas phase
tJ.fH o =
- 432.80
C; :::;
66.53
So =
282.50
A,s° :::;
ll.tG°:::;
luKe ...
C,ydubutaac-l,3-diuuc:
-433.80
66.52
282.49
-195.18
-375.61
1.00
0.01
0.01
Reference
70KON/WAD
69STU/WES
69STIJIWES
131.52
(2 x C-(H)2(CO)2) + (2 x CQ-(C)2) +
(1 x cyclobutane-l,3-dione rsc)
Liquid phase
Litcraturc - Calculated .... Re15idual
Gas phase
4fH o =
-186.30
-186.30
0.00
Refcrencc
78CHI/SHE
t:J.fHo....
- 484.50
-482.62
-1.88
C; =
So ==
a,s° ==
123.10
119.28
3.82
154.30
3.70
158.00
-323.36
-386.21
155.79
tJ.tG° =
InK, =
Solid phase
4 rHo = - 260.00
-260.00
0.00
78CHI/SHE
64LEB
82MAR/AND
82MAR/AND
Propanoic acid; Propionic acid
(1 X C-(H)3(C» + (1 x C-(H)2(CO)(C»
Clll.iOl
+ (1 X CO-(C)(O» +
(1 x Q-(H)(CO»
Literature-Calculaterl = Resirlllal
R.eference
Gas phase
lifHo :::;
C; =
-4t;'t70
Liquid phase
tJ.fHo = -508.50
152.80
C; =
SO =
191.00
tJ.r.S 0 =
A!:r =
InKf
=
-455.64
91.21
-OJ)6
70KON/WAD
-506.76
148.57
194.17
-419.81
-381.59
153.93
-1.74
4.23
-3.17
70KON/WAD
82MARJAND
82MAR/AND
J. Phys. Chem. Ret. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
946
TABLE
19. Acids (89) -
Continued
TABLE
L-2.Hydroxypropanok: acid; L-Lactic acid
C3~03
(1 x C-(H)3(C» + (1 x C-(H)(O)(CO)(C» + (1 x Q-(H)(C» +
(1 x CO-(C)(O»+ (1 x O-(H)(CO»+ (1 X-CH3 corr (tertiary»
Uterature-Calculated =Residual
CSH1.01
Pentanoic acid; Valeric acid (Continued)
(1 x C-(Hh(C» + (2 x C-(H)2(C}z) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
Literature-Calculated =Residual
Reference
-468.76
d.,Ho =
- 558.70
=
210.33
259.83
c;
So =
AeS° =
Liquid phase
c;
SD
/leS D
=
-552.87
171.36
151.48
-565.02
-384.41
155.07
=
=
=
/l"OD=
InK,
Reference
Liquid phase
Gas phase
d,Ho =
/lifO
19. Acids (89) - Continued
=
/l,,00
=
InKe
=
-558.22
209.41
258.93
-627.67
-371.08
149.69
Hexanoic acid; Caproic acid
(1
-0.48
0.92
0.90
65ADRIDEK
65MCD/KIL
65 MCD/KIL
CdlUOl
x C-(H)3(C)) + (3 x C-(H).,(C)::l) + (1 x C-(H).:I(CO)(C) ....
(1 x CO-(C)(O» + (1 x Q-(H)(CO»
Solid phase
/lfH o = - 694.00
c;
=
So =
/leS° =
/l,,00=
InKr =
-698.88
127.83
147.30
-569.20
-529.17
4.88
59SAV/GUN
Literature-Calculated = Residual
Gas phase
/leHo =
c;
213.47
- 513.40
-517.53
4.13
Reference
79KRU/OON
IS9.88
=
Liquid phase
C4H80~
Butanoic Acid; Butyric acid
(1 X C-(H)3(C» + (1 x C-(Hh(Ch) + (1 x C-(H)2(CO)(C»
(1 X CO-(C)(O» + (1 x O-(H)(CO»
Literature-Calculated = Residual
+
ArHo
So
Reference
=
c; =
-
S8S.60
-1.65
64LEB
239.83
291.31
-731.60
-365.82
147.57
=
/leS° =
/l,,00=
InK,
-S83.95
=
Gas phase
Arll° -
-475.80
c; =
=
0.47
70KON/WAD
Heptanoic acid; EnanthyJic acid
C7H140 1
(1 x C-(H)3(C» +(4 x C-(Hh(C)2)+ (1 x C-(H)z(CO)(C»+
(1 x CO-(C)(O» + (1 x O-(H)(CO»
114.10
Liquid phase
/leHo =
- 533.80
C; =
177.70
So
-476.27
225.30
/lrSD =
/It.(JO =
InKr =
-532.49
178.99
226.55
-523.74
-376.34
151.81
-1.31
-1.29
-1.25
Literature-Calculated = Residual
64LEB
Reference
82MAR/AND
82MAR/AND
Gas phase
/lrHo
c;
Pentanoic acid; Valeric acid
(1 x C-(H)3(C» + (2 x C-(Hh(C)z) + (1 x C-(Hh(CO)(C»
CSH100l
+
= - 539.40
=
Liquid phase
/leHo = - 611.40
c; =
265.43
Literature-Calculated =Residual
Reference
-1.24
79KRU/OON
-609.68
270.25
-1.72
-4.82
82SCH/MIL
64LEB
323.69
$"
(1 x CQ-(C)(O»"i" (1 x o-(H)(CO»
-538.16
182.77
/lrSo =
/l,,00=
-835.53
-360.57
145.45
InKr =
.~
Gas phase
/lIfO
c;
= - 496.30
=
-496.90
136.99
0.60
79KRU/OON
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947
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) - Continued
TABLE
Odaook acid; Caprylic acid
CsHl,02
(1 x C-(H)3(C» + (5 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O»+ (1 x o-(H)(CO»
Literature-Calculated:;;; Residual
dlr:;;;
c; =
-558.79
4.89
79KRU/OON
205.66
C;
so
=
=
deS° :;;;
dt<]°=
Liquid phase
drHo =
- 636.80
C; :;;;
297.92
So
Literature-Calculated = Residual
Solid phase
drHo:;;;
-713.70
- 553.90
=
dtS°=
d,o°=
InKr =
InKc =
-635.41
300.67
356.07
-939.46
-355.31
143.33
-1.39
-2.75
Continued
Decanoic acid; Capric acid (Continued)
C1eH2002
(1 X C-(H)3(C» + (7 x C-(H)2(Ch) + (1 x C-(Hh(CO)(C» +
(1 x CQ-{C)(O» + (l x O-(H)(CO»
Reference
Gas phase
19. Acids (89) -
-716.26
332.39
296.40
-1271.75
-337.09
135.98
2.56
82SCH/MIL2
Cl l H220 2
Undecanoic acid; UndecyJic acid
(1 x C-(H)3(C» + (8 x C-(H)2(C)2) + (1 x C-(Hh(CO)(C» +
(1 x CO-(C)(O» + (1 x Q-(H)(CO»
Nonanoic acid; Pelargonic acid
C,H1S0 2
(1 x C-(H)3(C» + (6 x C-(H)2(C)2) + (1 X C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x Q-(H)(CO»
Literature-Calculated = Residual
c; =
C;
-
=
So =
d(So =
arGo ~
InKc =
-620.68
274.33
6.08
68BAC/NOV
2.40
65ADRIDEK
AeS° =
!l,0 0 =
InKr =
-712.60
391.93
453.21
1251.25
-339.54
136.97
Solid phase
!lrHo =
-735.90
-745.67
9.77
65ADRIDEK
C; =
Liquid phase
dfHo = -710.20
-579.42
228.55
-0.18
68BACINOV
Liquid phase
~rH°
Gas phase
drHo = -614.60
-. 661.80
·661.14
-0.66
326.37
331.09
388.45
-1043.39
-4.72
Reference
Reference
Gas phase
- 579.60
65ADRIDEK
64LEB
Literature-Calculated = Residual
dJr =
Reference
C;
=
So :;;;
64LBB
82SCH/MIL
c; "'"
-350.05
354.31
So
141.21
AeS o
AtGo
319.41
-1385.05
-332.72
1:14.22
=
=
InKr -
Decanoic acid; Capric acid
C1oH200 1
(1 x C-(H)3(C» + (7 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C» +
(1 x CQ-{C)(O» + (1 x Q-{H)(CO»
Dodecanoic acid; Lauric add
Literature-Calculated = Residual
Gas phase
drH o =
- 594.90
=
C;
Reference
C12H;WO%
(1 X C-(H)3(C» + (9 x C-(H)2(Ch) + (1 x C-(Hh(CO)(C»
(1 x CQ-(C)(O» + (1 x Q-(H)(CO»
LiteTatuTc-Calculi:1t~ll-- R~sillual
-600.05
251.44
5.15
+
Reference
68BAC/NOV
Gas phase
il.rH
Liquid phase
drHo:;;;
- 684.30
C; =
-686.87
361.51
8'" :;;;
420.83
drS° =
d"G°=
-1147.32
-344.80
139.09
InKr =
n
c;
2.57
"'"
-
642.00
=
-641.31
-0.69
68BAC/NOV
0.43
65ADRIDEK
297.22
65ADRJDEK
Liquid phase
ArHo =
-737.90
c; =
So
drS"
At(;o
=
=
=
InKe =
-738.33
422.35
485.59
-1355.18
-334.28
134.85
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
948
TABLE
19. Acids (89) - Continued
TABLE
DodecanoiC acid; Lauric acid (Coatinued)
C,zH)<tOz
(1 x C-(H)3(C» + (9 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
Uterature-Calculated = Residual
=
c; =
So =
/ltS° =
/l,G0 =
InKf =
/lIHo
-775.08
376.23
342.42
-1498.35
-328.35
132.45
0.48
28.05
65ADR/DEK
82SCH/MIL2
Gas phase
/l,}{o =
- 660.20
c; =
Liquid phase
/lIfO =
-763.50
c; ...
C; =
68BAC/NOV
Gas phase
I1fHo = -699.00
-764.06
0.56
65ADR/DEK
Liquid phase
/lfHo =
-811.70
-2.11
65ADRIDEK
387.61
398.15
365.43
-1611.66
-323.97
130.69
-10.54
82SCH/MIL
Gas phase
-693.80
/lJfO =
c; =
liqUid phase
/lIfO = -788.80
InKf
=
c;
~
~IHo =
C; =
So
/leS°
I1tGo
65ADRIDEK
82SCH/MIL2
Reference
-703.20
365.89
4.20
68BAC/NOV
-815.52
3.82
65ADRIDEK
513.61
582.73
-1666.98
-318.51
128.48
-861.70
-863.31
1.61
65ADR/DEK
443.29
441.99
411.45
-1838.26
-315.23
127.16
1.30
82SCH/MIL
=
=
=
InKf =
Lilenllun::-Calculate\l = R~i\lual
So =
/l,50 =
/l,G0 =
0.40
11.93
Solid phase
-·804:49
=
=
c; =
So =
/ltS° =
I1t<JD =
InKe =
Tetradecanoic add; Myristic add
C'4H2801
(1 x C-(H)3(C» + (11 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
c;
-833.90
420.07
388.44
-1724.96
-319.60
128.93
Literature-Calculated = Residual
1.74
- 806.60
So =
11,5° =
/l,G0=
InKe
Reference
Pentadecanoic: acid; Pentadeqlic: acid
C15H300Z
(1 X C-(H)3(C» + (12 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x Q-(H)(CO»
-661.94
320.11
Solid phase
-
-833.50
432.00
=
=
=
InKc =
Reference
517.97
-1459.12
-329.02
132.73
=
=
c; =
So
452.77
so =
/l,50 =
11,0° =
I1cHo
/ltS°
/l,!P
Uterature-Calculated = Residual
~IHo
Literature-Calculated = Residual
Solid phase
-774.60
404.28
Tridecanoic acid; TridecyUc acid
C13H;uOz
(1 x C-(H)3(C» + (10 x C-(H)z(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
InKf
Tetradecanoic add; Myristic: acid (Continued)
C'4HzaOZ
(1 x C-(J:I)3(C» + (11 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
Reference
Solid pha~'
19. Acids (89) - Continued
Hexadecanoic acid; Palmitic: add
C,Jl3Z0Z
(1 x C-(H)3(C» + (13 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
LiteJ atuce-Cak;ulated -- Re~i\lual
Refecem;e
Refeceucc
Gas phase
-682.57
343.00
-11.23
61DAV/MAL
/leBO =
-789.79
483.19
550.35
-1563.05
-323.77
130.61
0.99
65ADR/DEK
Liquid phase
-838.10
/l,H o =
c; =
c; =
So
=
11,5°
=
/l,G0
=
InKf =
-737.00
-723.83
388.78
-13.17
61DAV/MAL
-841.25
544.03
615.11
-1770.91
-313.25
126.36
3.15
65ADR/DEK
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949
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) -
Continued
TABLE
Hexadecanoic: ac:id; Palmitic: acid (Continued)
C,Jl3101
(1 x C-(H)3(C» + (13 x C-(H)2(C)2) + (1 x C-(H)2(CO) (C» +
(1 x Co-(C)(O» + (1 x O-(H)(CO»
Literature-Calculated = Residual
C; =
Literature-Calculated = Residual
-891.50
463.36
=
-892.72
463.91
434.46
-1951.56
-310.86
125.40
1.22
-0.55
ArHo
65ADRIDEK
- 865.60
AtS° =
A,G°=
-866.98
574.45
647.49
-1874.84
-308.00
Gas phase
AfHo = . -785.30
C;
InKl -
124.24
So =
1.38
C;
So
- 924.40
=
475.72
65ADRIDEK
c; =
So =
AtS° ==
A,G°=
InKf =
InK,
-922.13
-2.27
Solid phase
AfHo =
-984.00
C; ==
525.34
485.83
457.47
10.11
6SADRIDEK
82SCHIMIL
306.49
=
123.64
Octadecanoic: acid; Stearic: acid
C l8Hu
(1 x C-(H)3(C» + (15 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x D-(H)(CO»
Literature-Calculated = Residual
Gas phase
A,H° = -781.20
c; =
-765.09
434.56
-16.11
-892.71
604.87
8.01
o.
C;
= - 884.70
=
so =
AtS°=
A,G°=
InKr =
65ADRIDEK
82SCH/MIL2
1
61DAV/MAL
Reference
-785.72
457.45
0.42
68BAC/NOV
-918.44
635.29
712.25
-2082.70
-297.48
120.00
2.04
65ADR/DEK
-980.95
529.67
503.49
-2291.46
-297.75
-3.05
-4.33
65ADRIDEK
82SCH/MIL
120.11
Ejc:osaDoic acid; Arachidic acid
C,.n.oOl
(1 x C-(H)3(C» + (17 x C-(Hh(C)2) + (1 x C-(H)2(CO) (C» +
(1 x CQ-(C)(O» + (1 x O-(H)(CO»
Literature-Calculated:::; Residual
Reference
Gas phase
AeHo =
- 812.40
Reference
-806.35
480.34
-6.05
61DAV/MAL
-944.17
665.71
4.17
65ADR/DEK
=
So =
AtS°
A,G° =
InKe =
-2186.63
-292.23
117.88
c;
Liquid phase
AJlo
So =
AtS° =
AtG°=
InKe =
-2064.86
AtS° =
ArGo -
=
Liquid phase
A(Ho =
- 916.40
Solid phase
AfHo =
3.54
-6.20
Literature-Calculated = Residual
-744.46
411.67
=
-951.54
507.75
480.48
-2178.16
-302.12
121.87
Nonadecanoic: acid; Nonadec:ylic acid
Cl,H~l
(1 x C-(H)3(C» + (16 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x Q-(H)(CO»
Reference
Liquid phase
A,H° =
501.55
SO =
Gas phase
C; =
- 948.00
AtS° =
A,G°=
InKf =
Literature-Calculated = Residual
A,H°=
=
C; =
82SCH/MIL2
Heptadec:anoic: acid; Margaric ac:id
Cn H340 1
(1 x C-(H)3(C» + (14 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-{C)(O»+ (1 xO-(H)(CO»
C;
Reference
Solid phase
So =
ArSo =
A,G° =
InKf
Octadecanoic: ac:id; Stearic acid (Continued)
C••HU01
(1 X C-(H)3(C» + (15 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x Co-{C)(O» + (1 x Q-(H)(CO»
Reference
Solid phase
A,H° =
19. Acids (89) - Continued
=
Liquid phase
679.87
-1978.77
-302.74
122.12
65ADRJDEK
A{Ho =
c;
- 940.00
744'.63
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
950
TABLE 19. Acids (89) -
TABLE 19. Acids (89) - Continued
Continued
Eicossnoic acid; Arachidic acid (Continued)
C~Ol
(1 x C-{H)3(C» + (17 x C-{H)z(C)2) + (1 x C-{H)z(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO»
Literature-Calculated = Residual
Solid phase,
AfHo = -1011.90
C; =
545.14
A,s° =
A,o°=
InKf =
-1010.36
551.59
-2404.76
-293.38
118.35
-1.54
-6.45
2,2·Dimethylpropanoic acid; Pivalic acid
CSH1.01
(1 x Q-(H)(CO» + (1 x CO-{C)(O» + (1)( C-(CO)(C)3) +
(3 X C-(H)3(C» + (3 x -eH3 corr (quaternary»
Literature - Calculated = Residual
Reference
65ADRIDEK
82SCHJMIL2
Gas phase
AfHo =
- 491.30
Liquid phase
AfH o =
- 564.50
c;
=
So =
l·Methylbutanoic acid
CsH,oOz
(1 x O-{H)(CO» + (1 x CQ-(C)(O» + (1 x C-{H)(CO)(C)2) +
(2 X C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x -eH3 corr (tertiary»
Literature - Calculated = Residual
Reference
A,s° =
AtG° =
InKe =
Solid phase
AeHo =
C; =
Gas phase
AfHo =
C;
so
- 554.50
=
=
=
A,s°
A,o°=
InKc
-508.07
16.77
79KRU/OON
-564.86
200.23
234.92
-651.68
-370.56
149.48
0.36
54HAN/WAT
-0.01
71KON/WAD
-565.00
177.83
-499.20
Liquid phase
AJr =
177.82
Reference
=
-562.03
203.59
245.46
-641.14
-370.87
149.61
7.53
54HAN/WAT
2·Propenoic acid; Acrylic acid
C3R.Ol
(1 x Q-(H)(CO» + (1 x CQ-(Cd)(O» + (1 x Ca(H)(CO» +
(1 x Ca(Hh), (J' = 1
Literature - Calculated = Residual
Gas phase
ArHo =
c~
3·Methylbutanoic acid
CSH100 1
(2 x C-(H)3(C» + (1 x C-(H)(C)3) + (1 x -eH3 corr (tertiary» +
(1 )( C-(H)2(CO)(C»
+ (1 x CO-(C)(O» + (1 )( O-(H)(CO»
Literature - Calculated = Residual
77.78
315.01
So =
t1rS°=
t1tG° =
loKe =
-332.41
77.78
315.01
-168.39
-282.20
0.00
0.00
Reference
69STUlWES
69STU/WES
113.84
Reference
Liquid phase
AfRO
Gas phase
AIr = -504.10
c; =
Liquid phase
AfHo = - 561.60
C/~ =
So =
ArSo =
AtG° =
toKe ~
c;
-501.33
137.02
-561.32
-2.77
-0.28
=
-
383.88
59SKT/SNE
-392.84
142.47
=
79KRU/OON
54HAN/WAT
Adamantane-1-carboxylic acid
CllH160 1
(3 x C-(H)(C)3) + (6)( C-(Hh(Ch) + (1 x Adamantane rsc) +
(1 x C-(CO)(C)3) + (1 x CQ-(C)(O» + (1 x O-{H)(CO»
206.43
Literature - Calculated = Residual
253.58
-633.02
-372.59
150.30
Reference
Gas phase
AfH o
-
501.04
Solid phase
t1fH o
-
643.08
-602.95
-40.13
73STE/CAR
J. Phya. Chem. R.f. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNU:;
TABLE 19. Acids (89) -
TABLE 19. Acids (89) -
Continued
Adamantane-2-carboxylic acid
C U H 1601
(4 x C-(H)(C)3)+ (5 x C-(H)2(C)2) + (1 x Adamantane rsc) +
(1 x C-(H)(CO)(C)2) + (1 x CO-(C)(O» + (1 x o-(H)(CO»
Literature - Calculated = Residual
Continued
Etbanedioic: acid; Oxalic acid
(2 x CO-(O)(CO» + (2 x O-(H)(CO»
Literature - Calculated = Residual
Reference
Reference
Gas phase
AcHo =
Gas phase
Apo =
-732.00
-756.10
24.10
53BRNCOT
-50~t7n
Liquid phase
AcHo
Solid phase
ArH°
=
- 627.18
-613.37
-13.81
73STE/CAR
-817.88
156.90
=:=
c; =
Solid phase
e,H.O.
(Z)-l-Butenedioie acid; Maleic acid
AfH o
=
-
829.70
-805.92
-23.78
64WIUSHI
(2 x O-(H)(CO» + (2 x CO-(Ci)(O» + (2 x Ccr(H)(CO» +
(1 x cis (unsat) corr}
Literature - Calculated = Residual
Reference
Propanedioic acid; Malonic acid
(2 x o-(H)(CO» + (2 x CO-(C)(O» + (1 x C-(H)2(COh)
Literature - Calculated = Residual
Gas phase
ArHo
~
CJ~O..
Reference
~~WOTJWE(T
- 679.40
c; =
Gas phase
AfH o ;;:::
-813.80
Liquid phase
IlcHo =
-893.07
Liquid phase
=
c; =
AcHo
-823.91
228.20
c; =
181.16
Solid phase
AcHo
C;
So
ArS°
ArGO
InKr
=
=
=
=
=
=
-789.40
137.00
160.80
-811.13
139.38
164.42
-529.77
-653.18
263.49
21.73
-2.38
-3.62
38HUF/FOX
85WIUCHA
85WIUCHA
Solid phase
AcHo
=
- 891.00
-890.60
-0.40
64WIL/SHI
Butanedioic acid; Succinic acid
CAO..
(2 x O-{H)(CO» + (2 x CO-{C)(O» + (2 x C-(H)2(CO)(C»
Literature - Calculated = Residual
(E)-2-Butenedioic acid; Fumaric acid
(2 x O-(H)(CO» + (2 x CO-(Cd)(O» + (2 x Ccr(H)(CO»
Literature - Calculated = Residual
Reference
C..~04
Reference
Gas phase
ArHo =
c; =
- 823.00
-826.76
130.96
3.76
6ODAV/fHO
-13.10
72VAN/MAN
Gas phase
AJfD ; : :
c; =
-675.80
-717.46
112.80
41.66
38WOL/WEG
Liquid phase
AfH o =
-918.30
C/~ =
224.18
=
AeS° =
So
Liquid phase
=
c; =
AcHo
AtG° ;;:::
-829.18
228.20
InKc
Solid phase
t1.clJD
~
c; =
So
=
AeS° ;;:::
11,G° =
InKc =
221.74
-603.02
-738.51
297.91
=
Solid phase
-812.20
-816.86
4.66
38HUF/FOX
142.00
168.00
139.38
164.42
-529.77
-658.91
265.80
2.62
3.58
85WIUCHA
85WIUCHA
t1.f H o
-
c; =
So ;;:::
t:J.eS° ;;:::
o
AIG =
InKr
=
- 940.40
927.30
223.00
157.28
-667.48
-728.29
293.79
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
952
TABLE
19. Acids (89) -
Continued
TABLE
Pentanediok acid; Glutaric acid
CsH.O..
(2 x o-(H)(CO» + (2 x Co-(C)(O» + (2 x C-(H)2(CO)(C» +
(1 x C-(H)2(C)2)
Literature - Calculated = Residual
AcHo
-847.39
153.85
=
=
=
-959.90
c; So =
ArS° =
ArGO =
InKc =
254.12
c;
so =_
-706.95
-733.25
295.79
drS° =
drG°=
InKc =
-956.71
-3.19
64WIUSHI
C~1004
(2x Q-(H)(CO» + (2x Co-(C)(O» + (2 x C-(H)2(CO)(C»+
(2 x C-(H)2(C)2)
Literature - Calculated = Residual
3.02
6ODAV(TIIO
176.74
=
c; =
So =
ArSo =
ArGO =
InK, =
-994.30
26VER/HAR
226.31
-1007.38
-715.18
288.50
C.H140..
O.:tanediuk add; Suben.: add
(2 X Q-(H)(CO» + (2 X CO-(C)(O» + (2 x C-(Hh(CO)(C» +
(4 XC-(H)2(C)2)
Literature - Calculated == Residual
Gas phase
ArH" =
- 894.90
c; =
c; =
So
drS°
ArGO
InKc
Solid phase
=
c; =
So =
5.73
288.76
deH o =
-969.76
285.02
286.50
-810.88
-728.00
293.67
AeS o =
ArGO =
InK, =
-1015.53
-909.28
Reference
14.38
6ODAV(TIIO
6.94
26VER/HAR
222.52
Liquid phase
Liquid pbase
AIr
Solid phase
AcHo = -1009.80
Reference
Gas phase
-868.02
318.88
-914.81
-722.74
291.55
So =
drS° =
ArGo =
InKc =
180.29
-780.78
-723.92
292.02
-865.00
-995.49
315.44
c; -
244.92
HClUInediui..-: add; Adipk add
c; =
-888.65
199.63
AcH o =
Solid phase
=
=
c; =
-944.03
254.60
c;
so =
_
AIr
Reference
Liquid phase
Liquid pbase
ArH° =
AcH"
Literature - Calculated = Residual
Gas phase
=
c; =
AcH o
AcHo =
Heptanedioic add; Pimelic acid
C7H120 ..
(2 x G-(H)(CO» + (2 x CO-(C)(O» + (2 x C-(H)2(CO)(C» +
(3 x C-(H)2(C)2)
Reference
Gas phase
ArS°
ArGo
InKr
19. Acids (89) - Continued
-986.12
266.84
203.30
-894.08
-719.55
290.26
-8.18
26VER/HAR
=
=
=
=
Solid phase
AeHo = -1038.00
c; =
So =
ArS° =
drG°=
InKc
=
-1021.22
345.86
351.26
-1018.74
-717.48
289.43
-1044.94
310.68
249.32
-1120.68
-710.81
286.74
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) -
Nonanedioic acid; Azelaic acid
(2 x Q-(H)(CO» + (2 x Co-{C)(O»
(5 x C-(Hh(C)2)
TABLE
Continued
C9Hl~4
+ (2 x C-(H)2(CO)(C» +
Literature - Calculated = Residual
AIr
c;
-929.91
245.41
=
=
6. eHo =
-1046.95
376.28
383.64
-1122.67
-712.22
287.31
c; =
So =
ArSo =
ArGo =
InKf =
Solid phase
6. eHo = -1054.30
c; =
So
=
6.rso =
A,G° =
InKe =
-1074.35
332.60
272.33
-1233.98
-706.44
284.97
Decanedioic add; Sebacic acid
(2 x Q-(H)(CO» + (2 x CO-(C)(O»
(6 x C-(H)2(C)2)
c; =
-950.54
268.30
26VER/HAR
C1eH180 4
+ (2 x C-(Hh(CO)(C» +
c; =
So =
=
6.,00 =
!!,.,so
InKr =
Solid phase
ArFfO = -1082.60
28.64
6ODAVtrHO
Literature - Calculated = Residual
Gas phase
!!,.JjO =
-976.90
c; =
c; =
So =
==
ArGo =
InKr =
-122tU1()
AI'~o
-706.97
285.19
21.16
26VER/HAR
33.77
26VER/HAR
C12Hz:z04
Dodecanedioic acid
(2 x O-(H)(CO» + (2 x CO-(C)(O» + (2 x C-(Hh(CO)(C» +
(8 x C-(H)2(C)2)
T.iqllid phase
AfHo =
1072.68
406.70
416.02
-1103.76
354.52
-1133.17
376.44
318.35
-1460.59
-697.70
281.45
c; =
Referenre
Uquid phase
AJ/o=
Solid phase
AeHo = -1099.40
So =
AtS° =
AtG° =
InKe =
IJterattlre - C'-3.1eulated = Residual
Gas phase
Al-l° = -921JXI
-1098.41
437.12
448.40
-1330.54
-701.71
283.07
AtG° =
InKe =
20.05
Reference
-97i.17
291.19
Liquid phase
ArHo =
c; =
So =
AtS° =
Liquid phase
C llH280 4
+ (2 x C-(H)2(CO)(C» +
Literature - Calculated = Residual
Gas phase
AfHo =
c; =
Gas phase
19. Acids (89) - Continued
Undecanedioic acid
(2 x O-(H)(CO» + (2 x CQ-(C)(O»
(7 x C-(H)2(C)2)
Reference
953
Solid phase
A,Ho -1130.00
c; ==
-991.RO
Referent:'.e
14.00
6ODAV/THO
32.58
26VER/HAR
314.08
-1124.14
467.54
480.78
-1434.47
-696.45
280.94
-1162.58
398.36
c;
=
SO
~
295.34
So "'"
341.36
AtS° =
Apo =
InKr =
-1347.29
-702.07
283.21
ArS° =
A,G° =
InKe ==
-1573.89
-693.33
279.68
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
954
TABLE 19. Acids (89) -
Continued
TABLE 19. Acids (89) - Continued
Tridecanedioic acid
C13H140"
(2 x o-{H)(CO» + (2 x Co-{C)(O» + (2 x C-(H)2(CO)(C» +
(9 x C-(Hh( Ch)
Literature - Calculated = Residual
Reference
2,l-Dimethyl-l,4-butanedioic acid;
2,l-Dimethylsuccinic acid
CJI.oO"
(2 x o-{H)(CO» + (2 x Co-{C)(O» + (1 x C-(H)z(CO)(C» +
(1 x C-(CO)(C)3) + (2 X C-(H)3(C» +
(2x-CH3 corr (quaternary»
Literature - Calculated = Residual
Reference
Gas phase
acHo =
c;
-1012.43
336.97
=
Gas phase
acHo =
-874.63
Liquid phase
acH o =
=
-1149.87
497.96
~
513.16
ar,S° =
arGo =
InK, =
-1538.40
-691.20
278.82
Solid phase
acHo = -1148.30
-1191.99
c;
so
CI -
Liquid phase
acHo =
c;
So =
acS o =
arGo =
InKr =
43.69
26VER/HAR
420.28
So =
arS° =
arGo =
InKr =
Solid phase
AfH o =
- 987.80
c; =
364.37
-1687.19
-688.95
277.92
Methylbutanedioic acid; Methylsuccinic acid
CsHsO"
(2 x o-{H)(CO» + (2 x Co-{C)(O» + (1 x C-(H)2(CO)(C» +
(1 x C-(H)(CO)(C)z) + (1 x C-(H)3(C»+
(1 x -CH3 corr (tertiary»
Literature - Calculated = Residual
Reference
-849.69
arSo
=
arGo =
InKf =
-10.24
Literature - Calculated = Residual
33VER/HAR
Reference
Gas phase
-872.62
=
Liquid phase
acHo =
Liquid phase
aIr =
c; =
So =
-977.56
221.88
meso-2,3-Dimethyl-l,4-butanedioic acid; meso2,3-Dimethylsuccinic acid
C,H.oO"
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (2 x C-(H)(CO)(C)z) +
(2 x C-(H)3(C» + (2 x -CH3 corr (tertiary»
acHo
Gas phase
aIr =
-972.01
275.84
262.49
-834.89
-723.09
291.69
=
c;
=
SO
=
-977.38
273.38
259.56
arS° =
arGo =
InKr =
-947.84
248.78
240.65
-720.42
-733.05
295.71
-837.82
-727.58
293.50
Solid phase
afHo =
c;
~
- 977.50
-989.32
11.82
33VERJHAR
153.04
Solid phase
acHo =
c; =
- 958.20
-958.31
188.02
0.11
33VER/HAR
racemic-2,3-Dimethyl-l,4.butanedioic acid; racemic2,3-Dimethylsuccinic acid
C,HlOO"
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (2 x C-(H)(CO)(C)z) +
(2 x C-(H)3(C» + (2 x -CH3 COff (tertiary»
Literature - Calculated = Residual
Gas phase
acHo =
Reference
-872.62
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955
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) -
TABLE
Continued
racemk-l,3-Dimetbyl-l,4-butanedioic acid; racemic2,3-Dimetbylsucdnk acid (Continued)
CJllOO..
(2 x o-(H)(CO» + (2 x CQ-(C)(O» + (2 x C-(H)(CO)(Ch) +
(2 x C-(H)3(C» + (2 x -CH~ corr (tertiary»
q,tc;:rature - Calculated =Residual
c; =
So =
ArS°=
~rG° =
InKf =
SoJid phase
AJlo =
- 983.80
c;
-989.32
153.04
5.52
Gas phase
afHo =
Reference
- 868.06
LiqUid phase
ArHo
=
-971.39
279.20
273.03
-824.35
-725.61
292.71
c; =
So =
ArS° =
atG°=
InKf
=
Solid phase
arHo =
- 989.20
c; =
-1001.55
300.44
281.40
-952.29
-717.62
289.48
=
=
=
Solid phase
AJlo = -1000.80
c; =
-1008.57
186.90
7.77
=Residual
Reference
IlfH" =
c;
So
Liquid phase
AcH o =
c;
=
So =
ArS°=
ArGO =
InKr =
-1025.72
327.50
303.24
-1066.76
-707.66
33VER/HAR
Reference
-906.77
Liquid phase
=
=
AeS° =
-922.50
-3.82
Literature - Calculated = Residual
33VERIHAR
Tetrametbylbutanedioic acid; Tetramethylsuccinic acid
C8H 1..O..
(2 x Q-{H)(CO» + (2 x CQ-(C)(O» + (2 x C-(CO)(C)3) +
(4 x C-(H)3(C)) + (4 x-CH3 corr (quaternary))
Literature - Calculated
-985.38
209.94
2,l-Diethyl-l,4-butanedioic acid; 2,2Dielbylsuccinic acid
C.Hl..O..
(2 x o-{H)(CO» + (2 x CO-{C)(O» + (1 x C-(H)2(CO)(C)} +
(1 x C-(CO)(Ch) + (2 x C-(Hh(C)2) + (2 x C-(H)J(C»
Gas phase
afHo =
Gas phase
ArHo =
Reference
-897.56
So =
ArSo =
ArGo =
InK!
33VER/HAR
33VERIHAR
Liquid phase
c;
15.42
Literature - Calculated = Residual
Literature - Calculated =Residual
Gas phase
AJlo =
-1027.82
220.76
Reference
Ethylbutanedioic acid; Ethylsuccinic acid
(4111.0..
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (1 x C-(H)(CO)(C)2) +
(1 X C-(H)2(CO)(C» + (1 x C-(Hh(C)2) + (1 x C-(H)3(C»
Trimetbylbutaoedioic acid; Trimethylsuccinic acid
C,H120 ..
(2 X O-(H)(CO» + (2 xCO-(C)(O» + (1 x C-(H)(CO) (Ch) +
(1 x C-(CO)(C)3) + (3 X C-(H)3(C» + (1 x -CH3 corr (tertiary» +
(2x-CH3 corr (quaternary»
,
AIr
Literature - Calculated = Residual
Solid phase
4fH" = -1012.40
c; =
-977.38
273.38
259.56
-837.82
-727.58
293.50
~Jlo=
Continued
Tetramethylbutanedioic acid;
CaHl"O..
Tetramethylsuccinic acid (Continued)
(2 x Q-(H)(CO» + (2 x CO-(C)(O» + (2 x C-(CO)(C)J) +
(4xC-(Hh(C»+ (4x-CH'\ corr (quaternary»
Reference
Liquid phase
19. Acids (89) -
Ilt.{j"
=
InK,
=
Solid phase
acHo = -1032.70
c;
=
-IUl4.69
336.68
327.25
-1042.75
-7U3.79
283.91
-1027.68
265.72
-5.02
33VER/HAR
285.47
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
956
TABLE
19. Acids (89) -
Continued
TABLE
meso-l,3-Diethyl.l,4-butanedioic acid;
meso-l,3-Diethylsuccinic acid
CsH140 4
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (2 x C-(H)(CO)(C)2) +
(2 x C-(H)J(C»
19. Acids (89) - Continued
Trietbylbutanedioic acid; Trietbylsuccinic acid (Continued) CltBlI04
(2 x O-(H)(CO» + (2 x CO-{C)(O» + (1 x C-(H)(CO)(C)2) +
(1 X C-(CO)(C)3) + (3 x C-(H)2(C)2) + (3 x C-(H)3(C))
+ (2 x C-(H)z(C)z)
Literature - Calculated = Residual
Literature - Calculated = Residual
Liquid phase
I:1 fH o =
Gas phase
dfHo =
so
324.32
~
-1045.68
=
287.50
Solid phase
A,Ho = -1066.30
-712.71
Solid phase
AfHo == -1019.20
c;
so
-1067.78
391.70
378.54
-1264.08
-690.89
278.70
=
=
A,s° =
A,.G°=
InKf =
-1024.48
334.22
ti,s° =
A,(JO =
InKf
c;
-909.36
Liquid phase
tifH o =
c; ==
-1043.46
c;
24.26
33VER/HAR
196.88
=
=
Gas phase
/lrHo ==
-1111.08
449.18
432.76
-1482.49
So
A,s°
Ilt.<i u ==
InKf ==
-1024.48
334.22
324.32
-1045.68
-712.71
287.50
At(JO
=
Solid phase
AfHo = -1026.30
c; =
-1043.46
-669.08
269.90
Solid phase
AcHo == -1096.50
c; ==
17.16
33VERIHAR
196.88
-1128.06
308.44
31.56
Literature - Calculated == Residual
-948.07
33VER/HAR
Benzoic acid
C,lLOz
(5 x CB-(H)(CB)2) + (1 x Cs-{CO)(CB)2) + (1 x CO-(O)(CB +
(1 x Q-(H)(CO»
»
Literature - Calculated = Residual
Trietbylbutanedioic acid; Trietbylsuccinic acid
CU,H 1S0 4
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (1 x C-(H)(CO)(C):z) +
(1 x C-(CO)(C)3) + (3 X C-(H)2(C)Z) + (3 x C-(H)3(C»
Gas phase
I:1,HO =
Reference
- 986.78
c; =
-909.36
LiqUid phase
tifH o =
c; ==
So =
ArSo =
33VER/HAR
Reference
Liquid phase
AcHo =
Gas phase
AJr ==
19.46
Literature - Calculated =Residual
2,3-Dietbylsucc:inic acid
CSH 140 4
(2 x o-(H)(CO» + (2 x CO-{C)(O» + (2 x C-(H)(CO)(C)'z) +
(2 x C-(H):z(Ch) + (2 x C-(H)3(C»
Literature - Calculated == Residual
-1085.76
252.66
Tetraetbylbutanedioic acid; Tetraethylsuccinic acid
CuH2Z04
(2 x Q-(H) (CO» + (2 x CO-{C)(O» + (2 x C-(CO)(C)3) +
(4 X C-(Hh(C)z)+ (4x C-(H)3(C»
racemic-l,J-Dietbyl-l,4-bul8nediolc acid; racemic-
InK!
Reference
Reference
Gas phase
tifHo:o;
- 295.70
-294.75
-0.95
Uqujd pbase
AfH o ==
- 372.80
c; ==
-374.34
203.77
1.54
Reference
72MOR2
Reference
51FUR/MCC
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957
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) -
TABLE
Continued
Benzoic acid (Continued)
C7~Ol
(5 x Cs -(H)(CS)2) + (1 x Cs -(CO)(CS)2) + (1 x CD-(O)(CB » +
(1 x O-(H)(CO»
Literature - Calculated == Residual
19. Acids (89) -
Continued
4-Methyl benzoic acid
(1 x O-(H)(CO» + (1 x CO-(O)(Cs » + (1 x Ca-(CO» +
(1 x Cr(C)(Cs )2) + (1 x C-(H)3(C» + (4 x C B-(H)(CB)2)
CaHsOl
Reference
Literature - Calculated == Residual
Reference
Solid pha.se
AfHo =
c; =
So =
6.cS° dtG° ==
InKe ==
-385.20
146.79
167.73
1.15
0.68
-0.01
-386.35
146.11
167.74
68CHU/ARM
76ARV/FAL
76ARV/FAL
Gas phase
dlHo ==
-327.18
-469.20
Liquid phase
deH o =
-246.46
99.42
-410.95
227.67
c; =
2-Methyl benzoic acid
(1 x O-(H)(CO» + (1 x Co-{O)(CB + (1 x Cs-(CO» +
(1 x cs-(C)(Csh) + (4 x Cs-(H)(Csh) + (1 x C-(Hh(C» +
»
CSHSOl
Solid phase
IlfHo =
c; =
(1 xortho con)
-429.20
169.03
So ==
Literature - Calculated == Residual
Reference
IlcS
Q
=
dtG°=
-425.72
170.17
196.18
-577.07
-253.67
-3.48
-1.14
61COUBON
26AND/LYN
102.33
InK, -
Gas phase
-325.92
dJfO ==
l,3-Dimethyl benzoic Dcid
dfHo =
c;
-407.69
231.17
=
C,11 ••Oa
(1 x O-(H)(CO»+(1 xCo-{O){CB»+(l x Cr(CO»+
(2 x CB-(C)(CB)z) + (2 XC-(H)J(C» + (3 x Ca-{H)(CB)2) +
(2xortho corr)+(1 x meta con)
Liquid phase
Literature - Calculated = Residual
Reference
Solid phase
AfHo =
C;
=
So =
AfS o
-416.50
174.89
AtG°=
InKr
-420.72
170.17
196.18
-577.07
-248.67
4.22
4.72
61COUBON
26AND/LYN
deHo
-357.72
Liquid phase
100.31
""
Gas phase
deHo =
c;
3-Methyl benzoic acid
(1 )l O-(H)(CO» .... (1
)l
CO-(O)(C o
». . (1
CSHS01
)l
CB-(CO» +
(1 x Ca-(C)(Csh)+ (1 x C-(Hh(C»+ (4 x Ca-(H)(CB)2)+
Solid phase
(1 x meta con)
dfHo ==
Literature - Calculated = Residual
Reference
c; =
sa =
~cS°
AtG°
C;
-453.09
194.23
224.62
-684.94
-248.88
100.39
2.69
61 COUPER
2,4-Dimethyl benzoic acid
C,H100 1
(1 x 0 (H) (CO» -1 (1 x CQ-(O)(CB» + (1 x Cr(CO» +
(2 x CB-(C)(CB)z) + (2 x C-(Hh(C» + (3 x CB-(H)(CBh) +
-410.95
==
=
- 450.40
-327.81
Liquid phase
AeHo
=
lnKr =
Gas phase
AfHo =
-441.04
258.57
=
227.67
(1 x ortho con) + (1 x meta con)
Solid phase
AfHo =
-426.10
C; = 163.59
So
=
AcS° =
dtG° =
lnKf =
Literature - Calculatcd - Residual
-423.72
170.17
1%.18
-577.07
-251.67
101.52
-2.38
-6.58
61COUBON
26ANU/LYN
Gas phase
deHo
=
- 358.98
J. PhYI. Cham. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
958
TABLE
19. Acids (89) -
Continued
TABLE
1,4-Dimetbyl benzoic acid (Continued)
C9H 100l
(1 x o-(H)(CO» + (1 x Co-(O)(CB» + (1 x Cu-{CO» +
(2 x Cu-{C)(CB)2) + (2 x C-(H)3(C» + (3 x Cu-{H)(CBh) +
(1 xol1M corr) + (1 x meta corr)
Literature - Calculated = Residual
Liquid phi1sc:
A,JfO =
Solid phase
AfHo = - 458.50
so ...
ArS° =
ArGO =
InKf =
Literature - Calculated = Residual
Solid phase
!J.fHo = -440.70
c; =
So =
ArS° =
-0.41
-458.09
194.23
c; =
2,6-Dimethyl benzoic acid (Continued)
C,H1001
(1 x o-(H)(CO» + (1 x CO-(O)(CB» + (1 x Cr(CO» +
(2 x Cr(C)(CB)2) + (2 x C-(H)3(C» + (3 x CB-(H)(CBh) +
(2 x oriM corr) + (1 x meta corr)
Reference
-444.30
255.07
c; =
61COUPER
19. Acids (89) - Continued
ArGO =
InKf =
-453.09
194.23
224.62
-684.94
-248.88
100.39
12.39
Reference
61COIJPER
224.62
-684.94
-253.88
102.41
3,4-Dimethyl benzoic acid
C,H••0 1
(1 x Q-(H)(CO» + (1 x CO-(O)(CB» + (1 x Cr(CO» +
(2 x Cu-{C)(CB)2) + (2 x C-(H)3(C» + (3 x Co-{H)(CB)2) +
(1 ?< OriM corr) + (1 x meta corr)
2,S-DimethyJ benzoic acid
(1 x o-(H)(CO»
T
C,H1001
(1 x Co-(O)(CB»
T
(1 x Cs-(CO»
Literature - Calculated = Residual
T
Reference
(2 x Co-{C)(CB)2) + (2 x C-(H)3(C» + (3 x CB-(H)(CB)2) +
(1 x ol1M corr) + (1 x meta corr)
Literature - Calculated = Residual
Reference
Gas phase
~r1r
Gas phase
AfHo =
Liquid phase
=
~fHo
-358.98
-444.30
255.07
c; =
c; =
So
~rS°
-456.10
So =
!J.rS° =
ArGO
=
InK,
=
-444.30
-458.09
194.23
224.62
-684.94
-253.88
102.41
1.99
61COUPER
=
=
AtG°=
InKf
=
-458.09
194.23
224.62
-10.71
61COIJPER
-684.94
-253.88
102.41
3,S-Dimethyl benzoic acid
C,H••0 1
(1 x o-(H)(CO» + (1 x CO-(O)(CB» + (1 x Cr(CO» +
(2 x CU-{C)(CBh) + (2 x C-(H)3(C» + (3 x Co-{H)(CB)2) +
(3 X meta corr)
2,6-DimethyJ benzoic acid
(1 x o-(H)(CO» + (1 x Co-(O)(CB» + (1 x CB-(CO» +
(2 x CB-{C)(CB)2) + (2 x C-{H)3(C»
255.07
Solid phase
!J.fHo = - 468.80
Solid phase
=
c; =
=
c; =
Liquid phase
!J.JfO =
AfHo
-358.98
C,H100l
Literature - Calculated = Residual
+ (3 x Cu-(H)(CB)2) +
Reference
(2X0I1M corr)+(l x meta corr)
Literature - Calculated = Residual
Gas phase
AJr
=
-357.72
Reference
Gas phase
!J.fHo =
Liquid phase
!J.eHo =
c; =
-361.50
-447.56
251.57
Liquid phase
=
c; =
AJr
-441.04
258.57
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
19. Acids (89) -
Continued
TABLE
3,S-Dimethyl benzoic acid (Continued)
C,H1001
(1 X Q-(H)(CO» + (1 x CQ-(O)(CB» + (1 x CB-(CO» +
(2 x Cs-(C)(CB)2) + (2 x C-(H)3(C» + (3 x CB-(H)(CB)2) +
(3 x meta corr)
Literature - Calculated = Residual
Solid phase
Air = -466.40
c; =
So =
ArS° =
AtG° =
tnKf =
-459.09
194.23
224.62
-684.94
-254.88
102.82
-7.31
c; =
Solid pha!re
Apo =
- 486.60
c; =
So =
ll.tS° =
AtG°
InKf
=
=
Liquid phase
ArHo =
c; =
-474.39
285.97
c; =
-390.78
Solid pha~e
ArHo = -475.70
=
-485.46
218.29
AtG°=
InKf =
-7Q2.Rl
-249.08
100.48
c;
So =
AtS° =
253.06
-792.81
-249.08
100.48
Literature - Calculated =Residual
Liquid phase
AfHo =
T-iteratllre - r.alC"lIJated
-474.39
285.97
64COI./fUR
C1oH120 2
»
(1)( O-(H)(CO) 4- (1 )( CO-(O)(CD 4- (1)( Cu-(CO»-4(3 x Cg-{C)(CB )2) + (3 x C-(H)J(C» + (2 x Cg-{H)(Cs)2) +
(3 x ortho corr) + (2 x meta corr)
-389.52
-1.14
64COUTUR
253.06
Gas phase
ArHo =
-485.46
218.29
1.76
Reference
-792.81
-254.08
102.50
-389.52
2,3,s-Trimethyl benzoic acid
C.oHllOZ
(1 x Q-(H)(CO» + (1 x CO-(O)(CB » + (1 x CB-(CO» +
(3 x Cr(C)(CB)2) + (3 x C-(H)3(C» + (2 x Co-(H)(CB )2) +
(2xortho corr) + (2 x meta corr)
Gas phase
AfHo =
-490.46
218.29
2,3,6-Trimethyl benzoic acid
Reference
Liquid phase
ll."fO =
Solid phase
AfH o =
- 488.70
c; =
InKe =
Literature - Calculated = Rej;.idlla I
Gas phase
AfHo =
Literature - Calculated = Residual
So =
ArS° =
AtG°=
2,3,4-Trimethyl benzoic acid
CUJIl101
(1 x O-(H)(CO» -4- (1)( CO-(O)(CD » -4- (1)( C D --(CO»-4(3 x Cs-(C)(CB)2) + (3 x C-(H)3(C» + (2 x CB-(H)(CB)2) +
(3xortho corr) + (2 x meta corr)
19. Acids (89) - Continued
3,s-Dimethy. benzoic acid (Continued)
C,H'002
(1 x Q-(H)(CO» + (1 x CQ-(O)(CB» + (1 x Co-(CO» +
(2 x CB-(C)(CB)2) + (2 x C-(H)3(C» + (3 x Cr(H)(CB)2) +
(3 X meta corr)
Reference
61COUPER
959
=Re!tidual
9.76
Reference
64COurUR
253.06
2,4,5-Trimethyl benzoic acid
C1oHu0 2
(1 x Q-(H)(CO» + (1 x CQ-(O)(CB » + (1 x Co-(CO» +
(3 x CS-(C)(CB)2) + (3 x C-(H)J(C» + (2 x Cr(H)(CB)2) +
(2xortho corr)+(2xmela corr)
Reference
Literature - Calculated = Residual
Gas phase
AfHo =
Reference
-390.78
Liquid phase
-477.65
282.47
AfH
o
c;
=
:=
-477.65
282.47
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
960
TABLE
19. Acids (89) -
Continued
TABLE
2,4,5·Trimetbyl benzoic acid (Continued)
CloIIu02
(1 x Q-{H)(CO» + (1 x Co-{O)(CB» + (1 x Cs-{CO» +
(3 x Cs-{C)(CB)2) + (3 x C-(H)3(C» + (2 x Cs-{H)(CBh) +
Literature - Calculated =Residual
benzoic acid (Continued)
CleHU 02
(1 x Q-{H)(CO» + (1 x CQ-{O)(CB» + (1 x Co-(CO» +
(3 x Ca-{C)(CB)2) + (3 x C-(H)3(C» + (2 x Cs-{H)(CB)2) +
3,4,s~Trimethyl
Literature - Calculated =Residual
Reference
Reference
Solid phase
Solid phase
=
Continued
(2xortho corr)+(l x meta corr)
(2xorllw corr)+ (2xmcta corr)
AJr
19. Acids (89) -
-495.70
c; =
-490.46
218.29
So =
253.06
ArS° =
AtG° =
-792.81
-254.08
102.50
InKr =
-5.24
64COUfUR
AeHo =
c;
So
-500.90
=
=
2,4,6-Trimethyl benzoic acid
CloIIuO]
(1 x Q-{H)(CO» + (1 x Co-{O)(CB» + (1 x CB-(CO» +
(3 x CB-(C)(CB)2) T (3 x C-(H)3(C» T (2 x CB-(H)(CB)2) T
(2 x ortho corr) + (3 x meta corr)
Literature - Calculated =Residual
-S.44
64COL{I'UR
253.06
AtS° =
AtG°=
InK!
-492.46
21S.29
-792.S1
-256.08
103.30
=
2,3,4,S.Tetramethyl benzoic acid
CU H1.02
(1 x O-(H)(CO» T (1 x CO-(O)(CB» T (1 x Cs-(CO» T
(4 x Cg-(C)(CB)2) + (4 x C-(H)J(C» + (1 x Cs-{H)(CB)2) +
(4xortho corr)+ (4 x meta corr)
Reference
Literature - Calculated =Residual
Reference
Gas phase
AeHo =
-391.41
Gas phase
/leHo
=
-421.95
Liquid phase
AfHo
c;
=
Liquid phase
-477.65
282.47
=
fl.rB'"
c;
=
-507.74
313.37
=
Solid pbase
Air
= - 477.90
c; =
so =
AeSo =
fl.,G0 =
InKr =
-488.46
10.56
64COUfUR
218.29
Solid phase
AfHo
- 514.40
c; =
So =
fl.,s0 =
253.06
-792.81
-252.08
101.69
AtG° =
InKf
3,4,s-Trimethyl benzoic acid
CloIIuO]
(1 x Q-{H)(CO» + (1 x CQ-{O)(CB» + (1 x Cg-(CO» +
(3 x Ca-{C)(CB)2) + (3 x C-(H)3(C» + (2 x CB-{H)(CB)z) +
(2 x ortho corr) + (1 x meta corr)
Literature - Calculated = Residual
=
-515.S3
242.35
281.50
-900.68
-247.29
99.76
1.43
64COIJPER
2,3,4,6-Tetramethy. benzoic acid
CU H...02
(1 x O-{H)(CO» + (1 x CO-{O)(CB» + (1 x Cs-(CO» +
(4xCo-(C)(CB)2)+(4 x C-(H)3(C»+ (1 x CB-(H)(CB)2)+
(4 x ortho corr) + (4 x meta corr)
Reference
Literature - Calculated = Residual
Reference
Gas phase
AfHo
=
-390.15
Gas phase
AfH o =
-421.95
Liquid phase
AeHo
c;
=
=
-477.65
282.47
Liquid phase
AeHo
c;
=
-507.74
313.37
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961
·ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE
19. Acids (89) - Continued
1,3,4,6-Tetramethyl benzoic acid (Continued)
CU H 140 :z
(1 X Q-(H)(CO» + (1 X CQ-(O)(CB + (1 X CB-(CO» +
(4 X Ca-{C)(CB)2) + (4 X C-(H)3(C» + (1 x Cs-(H)(CB)2) +
(4 x ottho corr) + (4 X meta corr)
»
,U,terature - Calculated:;;: Residual
Solid phase
ArH° = -507.70
c; =
so
==
AtS° =
Il.po =
InKf =
19. Acids (89) - Continued
Pentametbyl benzoic acid
(1 x O-(H)(CO» + (1 x CO-(O)(CB» + (1 x C.,(CO» +
(5 x CB-(C)(CB )2) + (5x C-(H)3(C»+ (6 x ottho corr) +
(5 x meta corr)
Literature - Calculated = Residual
Reference
CuH"Oz
Reference
Gas phase
8.13
-515.83
242.35
281.50
-900.68
-247.29
99.76
64COUPER
AcH o
-452.49
:;;:
Liquid phase
Il.rHo =
-537.83
344.27
c; =
2,3,5,6-Tetnmethy. benmie aeid
CUH1"O:z
(1 X Q-(H)(CO» + (1 X CO-(O)(CB + (1 x CB-(CO» +
(4 x Ca-{C)(Cg):z) + (4 x C-{H)3(C» + (1 X Cs-{H)(Ca},) +
(4 xorllw corr) + (4 x meta corr)
»
Literature - Calculated = Residual
Reference
Solid phase
ArHo = - 536.10
c; :;;:
So =
tJ."s0 =
A.o°=
InK, =
-543.20
266.41
309.94
-1008.55
-242.:50
97.82
7.10
64COUPER
Gas phase
ArH°.
-421.95
Liquid phase
AJr =
c; =
-507.74
313.37
Solid phase
ArHo =
-506.10
c;
==
So ==
4.r,S0 ==
4.po==
InKf
2-Hydroxybenzoic acid; Salicylic acid
(1 x O-(H)(CB» + (1 x Cs-(O» + (1 x CB-(CO» +
(1 xCO-(O)(CB»+(1 x O-(H)(CO»+ (4 x Cs-(H)(CB)2) +
(1 x OH-COOH ortho corr)
Literature - Calculated = Residual
9.73
-515.83
242.35
281.50
64COI.JPER
-900.68
-247.29
99.76
=
3,5·Diethylbenzoic aeid
CU H140 Z
(2 x C-{H)3(C» + (2 X C-(H)2(C)(CB + (2 x Cs-(C)(CB)z) +
(3 x CB-(H)(CB)2) + (1 x Ca-{CO» + (1 x CO-(O)(CB» +
(1 x O-(H)(CO»+(3 x meta corr)
»
Literature - Calculated:;;: Residual
Reference
Gas phase
4.rHo =
- 494.80
-493.61
Liquid phase
ArHo =
c; =
-579.86
265.44
Solid pbase
AcHo = -589.90
c;
=
So
ArS°
=
=
A,G°
=
InKr
:;;:
-591.13
154.94
175.20
-564.26
-422.90
170.59
C7H~3
Reference
-1.19
54DAV/JON
1.23
35STI/lIUF
Gas phase
4.Jl o ==
-407.80
-404.18
-3.62
74ROUrruR
l,l-Benzene dicarboxyJic add; Phthalie acid
CsH60..
(2 x O-(H)(CO» + (2 x CO-(O)(CB» + (2 x C.,(CO)(CS)2) +
(4 x CB-(H)(CB)2) + (1 x COOH-COOH (ortho corr»
Liquid phase
AJlo ;::
Literature - Calculated =Residual Reference
-497.18
297.37
c; •
Solid phase
AJlo.
c; =
So =
A,s° ==
A.o°.
InKf ;::
- 511.90
-503.29
292.99
278.42
-903.76
-233.83
94.33
-8.61
74ROUnuR
Solid phase
4. rHo = -782.07
C; =
188.11
So =
207.94
Il.rso =
A,G° =
InKf
=
-777.74
186.44
207.94
-639.78
-586.99
236.79
-4.33
1.67
0.00
61SCH/WAG
36PARtrOD
36PARn'OD
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
962
TABLE 19. Acids (89) -
Continued
TABLE
l,3·BeDzeDe dicarboxylk acid; Isophthalic add
CslI60..
(2 x D-(H)(CO» + (2 x CQ-(O)(CB» + (2 x Cs-(CO)(CB)z) +
(4 x Ca-(H)(CS)2) + (1 x COOH-COOH (meta corr»
Literature - Calculated =Residual
c;
=
=
=
=
arGO =
InKr =
-6%.30
0.00
62KRAJBER
-803.00
201.70
-798.74
201.44
198.98
-tl4K74
-605.32
244.18
-4.26
0.26
71YUK/BIK
39SAT/SOG2
So
A.,so
Literature - Calculated = Residual
CaH,O..
-672.36
-45.54
34HIR
=
=
=
=
-1197.99
286.77
230.22
-828.28
-951.04
383.64
7.89
71YUKlBIK
I-Naphthoic acid
CuHsO.z
(7 x CB-(H) (CB)2) + (2 X CSr (CBF)(CB)2) + (1 x Ca-(CO» +
(1 x CQ-(O)(Cs » + (1 x Q-(H)(CO»
Literature - Calculated =Residual
Reference
acHo =
.;.. 223.10
-226.93
3.83
74COL/ROU
11.59
74COIJROU
-326.36
268.17
=
Solid phase
-B16.18
c; =
=
=
-B11.88
4.30
71YUK/BIK
171.44
198.98
-648.74
-618.46
0
InKe
c; =
c;
Solid phase
6.t.<J
Solid phase
ArHo = -1190.10
arHo
-797.64
271.46
=
c; =
So
-1121.79
Liquid phase
Liquid phase
atS°
Reference
Gas phase
-717.90
-
=
Reference
Gas phase
afHo =
afH o
So
(2 x Q-(H)(CO» + (2 x CD-(O)(CB» + (2 x CB-(CO)(CB)2) +
(4 x CB-(H)(Csh)
6. flI o
Literature - Calculated = Residual
11,s°
A"G°
InKr
1,4-Benzene dicarboxylic acid; Terephthalic acid
arffO
c,u.o,
(3 x D-(H)(CO» + (3 x CD-(O)(CB» + (3 x Cr(CO)(CB)2) +
(3 x CB-(H)(CB)z) + (3 x COOH-COOH (meta corr»
Gas phase
-696.30
Solid phase
afHo
Continued
l,3,5-Benzene tricarboxylic acid
Reference
Gas phase
afH o =
19. Acids (89) -
-
=
249.48
l,2,3-Benzene tricarboxylic acid
C9H,O,
(3 x Q-{H)(CO» + (3 x CQ-{O)(Cs » + (3 x Cs-(CO)(CB)z) +
(3 x CB-(H)(CB)2) + (2 x COOH-COOH (unhu wrr» +
(1 x COOH-COOH (meta corr»
Literature-Calculated =Residual
333.50
arRO -
C;
So
arS°
=
=
6.r.G 0
InKe
=
---345.09
190:97
=
201.24
-589.23
169.41
-
68.34
2-Naphthoic acid
CuHsO.z
(7 x CB-(H)(CB)Z) + (2 x CBr(CBF)(CB)2) + (1 x Cr(CO» +
(1 x CQ-(O)(Cs» + (1 x o-(H)(CO»
Literature - Calculated == Residual
Reference
Reference
Gas phase
Solid phase
afJr = -1160.30
c;
=
So
afSo
=
=
a"G°
InKe =
a{H o ~
-1155.99
256.77
248.14
-810.36
-914.38
368.85
-4.31
-
232.50
-226.93
-5.57
74COL/ROU
71YUK/BIK
Liquid phase
acHo
c; =
-326.36
268.17
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963
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 19. Acids (89) - Continued
TABLE 19. Acids (89) - Continued
2-Naphthoic acid (Continued)
C1J HSOl
(7 x CB-(H)(CB)2) + (2 X CBr-(CBF)(CB)2) + (1 x Cs-(CO» +
(1 x CQ-(O)(CB» + (1 x O-(H)(CO»
racemic-2,3-Diphenylbutandedioic acid; racemic2,3-Diphenylsuccinic acid
C1Jl140"
(2 x D-(H)(CO» + (2 x CO-(C)(O» + (2 x C-(H)(CO)(C)(CB +
(2 x CB-(C)(CB)2) + (10 x CB-(H)(CBh)
Literature - Calculated =Residual
»
Reference
Literature-Calculated = Residual
Solid phase
Solid phase
AIr
c;
Reference
= - 346.10
-345.09
=
190.97
201.24
-589.23
-169.41
68.34
So =
AtS° =
A.tG° =
InKf =
-1.01
74COUROU
A{Ho =
-740.10
-748.78
8.68
33VERIHAR
2-Methoxybenzoic acid
CaRs03
(4 x CB-(H)(CB)2) + (1 x CB-(CO)(CB)2) + (1 x CB-(O)(CBh) +
(1 x Co-(O)(CB + (1 x o-(H)(CO» + (1 x o-(C)(CB +
(1 x C--(H)3(O» + (1 x CH3 O-COOH (ortho corr»
»
»
Literature - Calculated = Residual
3-Hydroxy-2-naphthok acid
CuHsO]
(1 x O-(H)(CB» + (1 x O-(H)(CO» + (1 x CO-(O)(CB » +
(1 x Co-(CO» + (1 x CB-(O» + (6 x C.,(II) (Coh) +
(2 x CBr(CBF)(CB)2) + (1 x OH-COOH (ortho corr»
Literature - Calculated = Residual
Ga~
Reference
phase
AcHo
=
-433.80
-433.12
-0.68
78COUJIM
- 538.50
-538.49
-0.01
78COUJIM
Reference
Solid phase
AfHo::::
Gas phase
AJr =
-425.79
3-Mdhoxybcnzoic: acid
Liquid phase
tlfHo =
c;:
CaHaO,3
(4 x CB-(H)(CB)2) + (1 x CB-(CO){CB)2) + (1 X CB-(O)(CB)2) +
(1 X CO-(O)(CB » + (1 X O-(H)(CO» + (1 x o-(C)(CB» +
(1 x C-(H)3(O» + (1 X CHrCOOH (meta corr»
-531.88
329.84
~
Literature - Calculated == Residual
Solid phase
AfH o = -547.80
c; =
So =
A(So =
AtG° =
InKe ::::
-549.87
199.80
208.70
-684.29
-345.85
139.51
2.07
56YOUlKEI
Phenylbutanedioic acid; Pbenylsuccinic acid
CloHl004
(2 x O-(H)(CO» + (2 x CO-(C)(O» + (1 x C-(Hh(CO)(C» +
(1 x C-(H)(CO)(C)(CB» + (1 x CB-(C)(CB)2) + (5 x CB-(H)(CB)2)
Literature-Calculated = Residual
Reference
Reference
Gas phase
AfHQ ==
-446.10
-443.12
-2.98
78COUJIM
Solid phase
ArHo == - 553.50
-556.49
2.99
78COUJIM
4-Methoxybenzoic acid
CaIIa03
(4 x CB-(H)(CBh) + (1 XCB-(CO)(CB )2) + (1 x Ca-(O)(CB)2) +
(1 xCO-(O)(CB»+(1 X Q-{H)(CO»+(1 x D-{C)(CB»+
(1 X C-(H)3(O»
Solid phase
Literature - Calculated:: Residual
-838.04
m(ll~o..2~-mp"'nylbutanedioic
-2.96
Reference
33VERJHAR
Gas phase
AJ/o::
-451.90
-448.12
Liquid phase
ArHo ==
-540.57
-3.78
78COUJIM
-0.21
7SeOl/JlM
acid; mE'SO-
2,J-DiphenyJlucC'inic acid
C.Jl1404
(2 x D-(H)(CO» + (2 X CO-(C)(O» + (2 x C-(H)(CO)(C)(CB» +
(2 x Cs-(C)(CB)2) + (10 x CB-(H)(CB)2)
e; Literature-Calculated = Residual
265.38
Reference
Solid phase
AfRO
Solid phase
ArHo ==
-733.50
-748.78
15.28
-561.70
-561.49
33VERIHAR
J. Phys. Chern. Ref. Data, Vo'. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
964
TABLE
20. Anhydrides (ll)
TABLE
Literature - Calculated .... Residual
Gas
pha~
C;
99.50
389.95
=
So =
arS° =
A,(J°
InK!
Reference
,
- 573.50
=
=
-573.50
99.50
389.95
-332.29
-474.43
191.38
0.00
0.00
0.00
-624.46
168.20
0.06
0.00
47STU
69STUIWES'
69STU/WES
= - 624.40
C; = 168.20
Literature - Calculated - Residual
Liquid phase
/lrHo =
- 588.60
Reference
-588.60
0.00
13TAM
-608.60
0.00
9OYAN/PIL
Solid phase
/lfHo =
Liquid phase
afHo
Continued
Dihydrofuran-2,S-dione; Succinic anhydride (Continued)
CAOJ
(2 X C-(H}2(CO)(C» + (2 x CQ-{C)(O» + (1 x Q-(CO)2, aliphatic) +
(1 x Succinic anhydride rsc)
Ethanoic anhydride; Acetic anhydride
(2 x C-(H}3(C}) + (2 x CQ-(C)(O» +
(1 x O-(CO)2' aliphatic), (1 = 18
fHo =
20. Anhydrides (ll) -
62WAD
62WAD
- 608.60
GlutariC anhydride
CsH.OJ
(1 x C-(Hh(C)2) + (2 x C-(Hh(CO)(C» + (2 x CQ-(C)(O» +
(1 x O-(COh, aliphatic) + (1 x Glutaric anhydride rsc)
Literature - Calculated =Residual
Propanoic anhydride; Propionic anhydride
C6HIOOl
(2 x C-(H)3(C)} + (2 X C-(H)2(CO)(C» + (2 x CQ-{C)(O» +
(1 x O-(COh, aliphatic)
Literature - Calculated = Residual
Reference
Gas phase
/lrHo =
- 532.40
-532.40
0.00
9OYAN/PIL
Solid phase
/lrHo...
- 618.50
-618.50
0.00
9OYAN/PIL
Reference
Gas phase
=
c; =
~fHo
-626.51
-617.18
148.88
-9.33
47STU
Liquid phase
a(Ho
= - 679.10
C; =
-672.74
226.78
-6.36
42CON/KIS
Methylsuccinic anhydride
CSH(jOl
(1 x C-(Hh(C» + (1 x C-(H}(CO)(Ch) + (1 x C-(H)2(CO)(C» +
(2 x CQ-{C)(O)} + (1 X Q-(CO}2' aliphatic) +
(1 X-CH3 corr (tertiary)) + (1 x Succinic anhydride rsc)
Literature - Calculated =Residual
2,2-Dimethylpropanoic anhydride; Pivalic anhydride
C1oH 180l
(6 x C-(H)3(C» + (6 x -CH3 corr (quaternary)) +
(2 x C-(CO)(C}3} + (2 x CO-(C)(O» + (1 x Q-(COh, aliphatic)
Literature - Calculated = Residual
Reference
Gas phase
/lfH D =
-550.83
Liquid phase
/lfHo =
-617.60
-618.14
0.54
-639.61
19.61
Reference
42CON/KIS
Gas phase
-722.04
afHo =
Liquid phase
atlfO == - 780.00
c; =
-788.94
330.10
Solid phase
/lfH o =
8.94
- 620.00
33VER/HAR
42CON/KIS
2,2-Dimethylsuccinic anhydride
C.H.Ol
(2 x C-(H}3(C» + (1 x C-(CO)(Ch) + (1 x C-(H)2(CO)(C» +
(2 x CO-(C)(O» + (1 x O-(CO):1. aliphatic) +
(2 x -CH3 corr (quaternary» + (1 x Succinic anhydride rsc)
Dihydrofuran-2,5-dione; Succinic anhydride
C..H..0 3
(2 x C-(Hh(CO)(C)} + (2 x CQ-(C)(O}) + (1 x Q-(COh, aliphatic) +
(1 x Succinic anhydride rsc)
Literature - Calculated = Residual
Reference
Literature - Calculated ... Residual
Reference
Gas phase
AfHD
=
-581.70
-575.77
-5.93
47STU
Gas phase
afHo =
-527.90
-527.90
0.00
9OYAN/PIL
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
20. Anhydrides (11) - Continued
2,2-Dimethylsuccinic: anhydride (Continued)
CJIs03
(2 X C-(H)3(C» + (1 x C-(CO)(C)3) + (1 X C-(H)2(CO)(C)) +
(2 x CQ-(C)(O» +.(1 x Q-(COh, aliphatic) +
(2x-CH3 ~un (quatcmary»+ (1 xSuceinie anhydride rsc)
'Literature - Calculated = Residual
Liquid phase
ArHo = -645.50
Solid phase
ArHo = -651.50
-642.31
-658.86
-3.19
7.36
TABLE
965
20. Anhydrides (11) - Continued
C14Hle03
Benzoic anhydride
(HJ x CB-(H)(CB)z) + (2 x Cs-(CO)(CB)z) + (2 x CO-(O)(CB» +
(1 x O-(CO)z, aromatic)
Literature - Calculated =Residual
Reference
Reference
Gas phase
ArHo =
- 319.23
-319.20
-0.03
71CAR/FIN
Liquid phase
ArH°::= - 398.32
-398.30
-0.02
71CAR/FIN
-415.40
-0.07
71CAR/FIN
42CONIKIS
33VER/HAR
Sulhl phusc
ArHo
Tetramethylsuccinic anhydride
CSH U 03
(4x C-(H)3(C»+ (4 x-CH3 corr (quaternary»+
(2 x C-(CU)(C)3) + (2 x CQ-(C)(O» + (1 x Q-(CO)2' aliphatic) +
(1 x Succinic anhydride rsc)
Literature - Calculated =Residual
Reference
=
-415.47
Phthalic anhydride
CSH40 3
(4 x Cs-(H)(CB)2) + (2 x Cs-(CO)(CB)z) + (2 x CQ-(O)(CB» +
(1 x O-(COh, aromatic) + (1 x Phthalic anhydride rsc)
Literature - Calculated =Residual
Gas phase
ArHo =
Reference
-623.64
Liquid phase
ArHo ==
Gas phase
ArHo = -371.40
-371.40
0.00
46CRO/FEE
Solid phase
ArHo =
-460.10
-460.10
0.00
50PAR/MOS
-696.02
Solid phase
AcHo
=
-712.80
-709.12
-3.68
33VER/HAR
2,2-Diethylsuccinic anhydride
CSH U 03
(2 x C-(H)J(C) + (2 x C-(H)2(C)2) + (1 x C-(CU)(C)3) +
(1 x C-(H)z(CO)(C» + (2 x CQ-(C)(O» + (1 x Q-(CO)z, aliphatic) +
(1 x Succinic anhydride rsc)
Literature - Calculated =Residual
Gas phase
ArHo =
-607.91
Liquid phase
AcHo =
-684.99
Solid phase
ArHo = - 688.80
-708.98
20.18
Reference
33VER/HAR
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
966
TABLE
21. Esters (74)
TABLE
Methyl methanoate; Methyl formate
(1 x C-(H)3(C»+ (1 x CQ-(H)(O»+ (1 xQ-(C)(CO»,
Literature - Calculated - Residual
21. Esters (74) - Continued
CzH.Oz
C1
=3
Reference
Methyl butanoate; Methyl butyrate
CSH 100 Z
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C))+
(1)< CO (C)(O»
I
(1 x 0 (C) (CO»
Literature - Calculated =Residual
Gas phase
IlfH o = -355.50
66.53
c; =
So =
301.25
IlfSo =
Ilf(;o =
InKf =
-355.52
66.53
301.25
-176.42
-302.92
122.20
0.02
0.00
0.00
71HAIJBAL
69STUlWES
69STU/WES
Gas phase
IlrH o =
-453.10
135.40
c; =
Liquid phase
IlfH o =
LiqUid phase
IlrH o = -386.10
119.66
c; =
So
arS "
Ilf(;o
InKr
=
=
=
=
-386.05
121.16
216.26
-0.05
-1.50
71HAL/BAL
79FUC
-261.40
c; =
So =
IlrSo
Il,(;o
InKr
-490.48
200.83
197.23
3.60
=
=
=
128.49
Methyl pentanoate; Methyl valerate
C,H120z
(2 X C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x O-(C)(CO»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
IlrH o =
- 410.00
c; =
Liquid phase
IllfO = -445.80
C; =
123.85
So =
IlrSo =
IltG° =
InKf =
Gas phase
IlcHo =
- 471.10
-410.63
87.82
-440.61
137.52
237.60
-376.38
-328.39
132.47
0.63
-5.19
-13.67
71HAL/BAL
71HAL/BAL
71HAL/BAL
C; =
Liquid phase
IlfHo
- 514.20
C; =
229.28
So =
IlrS° =
IlIG o
InKf
=
=
-473.73
158.29
2.63
77MAN/SEL
-516.21
227.65
342.23
-680.68
-313.27
126.37
2.01
1.63
65ADRIDEK
79FUC
Methyl hexanoate; Methyl caproate
C,H140 Z
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(Hh(CO)(C)} +
(1 x CO-(C)(O» + (1 x O-(C)(CO»
Literature - Calculated = Residual
Literature - Calculated =Residual
Liquid phase
IlrHo = -540.20
Liquid phase
IlfH o =
174.05
-464.75
166.81
277.47
ArSo =
-472.82
IlIGo
-323.78
130.61
InK! =
c; =
-432.47
112.51
c; =
7.24
Reference
Reference
Gas phase
IlfHo =
-492.20
Gas phase
IlJr =
Reference
Reference
C4HaOz
Methyl propanoate; Methyl propionate
(2 x C-(H)3(C» + (1 x C-(H)2(CO)(C» + (1 x CQ-(C)(O» +
(1 x O-(C)(CO»
=
79FUC
309.85
-576.75
-318.52
-308.11
124.29
Methyl ethanoate; Methyl acetate
(2 x C-(H)3(C» + (1 x Q-(C)(CO» + (1 x CQ-(C)(O»
C; =
So =
Reference
79FVC
c; =
So =
IlrSo =
AtG°=
InKf
=
-494.36
181.18
2.16
77MAN/SEL
-541.94
258.07
374.61
-784.61
1.74
65ADRIDEK
-308.01
124.25
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967
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) -
Continued
TABLE
Metbyl heptanoate; Methyl enanthate
C,H 160 1
(2 x C-{H)3(C» + (4 x C-{Hh(C)2) + (1 x C-{H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x <HC)(CO»
Literature - Calculated = Residual
Gas phase
AfHo =
-515.50
c; =
-0.51
77MAN/SEL
-567.67
288.49
406.99
-888.54
-302.75
122.13
0.57
-3.39
65ADRJDEK
79FUC
c;
= - 567.10
=
285.10
So =
At,S° =
AtG° =
InKr =
=
=
So
=
AtG°=
JnKe =
c;
- 554.20
=
c; =
So =
AfSo =
AtG° =
InKr =
-516.88
212.14
3.08
17MAN/SEL
-644.86
319.15
504.13
-1200.33
-286.98
115.77
4.36
3.05
6SADRJDEK
79FUC
Methyl undecanoate; Methyl undecylate
(2 x C-(H)J(C}} + (8 x C-(H)2(Ch) + (1
(1 x CQ-(C)(O» + (1 x D-{C)(CO»
CUHUOl
X
C-(Hh(CO)(C)) +
Literature - Calculated = Residual
77MAN/SEL
AfHo;;;:
-593.40
318.91
439.37
-992.47
-297.49
120.01
3.10
65ADRJDEK
Liquid phase
AcHo = -665.20
- 616.20
- 593.80
c; =
COp
So =
AfSo =
A,o°=
InKf =
Reference
-556.25
249.85
2.05
77MAN/SEL
-619.13
349.33
471.75
-10%.40
-292.24
117.89
2.93
65ADR/DEK
-597.51
295.63
3.71
77MAN/SEL
-670.59
410.17
536.51
-1304.27
-281.72
113.65
5.39
65ADRJDEK
Methyl dodecanoate; Methyllaurate
Cu H160 z
(2 x C-(H)J(C» + (9 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x O-(C)(CO»
Reference
Liquid phase
AfH o =
382.80
1.72
Literature - Calculated = Residual
AfH o =
- 640.50
-535.62
226.96
Methyl nonanoate; Methyl perlargonate
CloHlO01
(2 x C-(H)3(C»+ (6x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CD-{C)(O» + (1 x O-(C)(CO»
Gas phase
Reference
Gas phase
- 533.90
Liquid phase
ArHo = - 590.30
AfSo
=
C; =
Reference
Gas phase
c;
ArHo
InKf =
Literature - Calculated = Residual
c;
Gas phase
AfHo;;;: - 513.80
c; =
So =
At,S° =
A,o° =
Methyl octanoate; Methyl caprylate
C9H 180 1
(2 x C-(H)J(C)) + (5 x C-(H)2(C)2) + (1 x C-(Hh(CO)(C}} +
(1 x CD-{C)(O» + (1 X D-{C)(CO»
ArHo =
Literature - Calculated =Residual
Liquid phase
Liquid phase
ArHo
Continued
Methyl decanoate; Methyl caprate
CU H220 1
(2 x C-{H)3(C» + (7 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C) +
(1 x CQ-(C)(O» + (1 x D-{C)(CO»
Reference
-514.99
204.07
21. Esters (74) -
Literature - Calculated = Residual
Gas phase
AfRo;;;
- 615.90
c; =
Liquid phase
6. fR o
693.00
c; =
So =
= -
ArS°
AtG°
=
=
lnKf =
Reference
-618.14
318.52
2.24
77MAN/SEL
-696.32
3.32
65ADRJDEK
440~59
568.89
-1408.20
-276.47
111.52
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
968
TABLE
21. Esters (74) -
Continued
TABLE
C1.Ji1801
Metbyl tridecanoate; Melbyl tridecylate
(2 x C-(H)3(C» + (10 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x Q-(C)(CO»
Literature - Calculated = Residual
ArHo =
Liquid phase
ArHo = -717.90
c; =
so _
-638.77
341.41
3.47
-722.05
471.01
4.15
77MAN/SEL .
65ADR!DEK
Literature - Calculated = Residual
c; =
-659.40
-265.95
=
107.28
-799.24
562.27
~
698.41
2.50
77MAN/SEL
3.88
3.97
65ADR/DEK
79FUC
-1823.92
-255.44
103.04
Solid phase
A,Ho =
c; -So =
ArS° =
A~o =
InK! =
-867.91
474.47
480.76
-6.29
56WIR/DRO
495.09
481.46
-2040.87
-259.42
104.65
13.63
56WIR/DRO
Ethyl methanoate; Ethyl formate
C3",Ol
(1 x C-(H)J(C» + (1 x C-(H)2(O)(C» + (1 x o-(C)(CO» +
(1 x CQ-(H)(O»
A,Ho =
C;
Metbyl pentadecanoate; Metbyl pentadecylate
C1Jl1201
(2 x C-(Hh(C» + (12 x C-(Hh(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x Q-(C)(CO»
Literature - Calculated = Residual
Reference
Gas phase
C; =
- 677.50
- 388.42
=
86.86
-680.03
387.19
2.53
77MAN/SEL
c; =
=
=
AtG°=
144.35
So
ArSo
InKe =
-421.85
154.80
248.85
-365.13
-312.99
126.26
-10.45
AtG° =
InKr =
-773.51
531.85
666.03
-1719.99
-260.70
105.16
2.51
Gas phase
ArHo = -444.10
c; = 113.64
So =
362.75
A,So =
InK,
~~.
Reference
65ADR/DEK
A~o
.1. Phva. r.hAm. RAt. DAtA. Vnl.
79FUC
Ethyl ethanoate; Ethyl acetate
C ..HSOl
(2 X C-(H)3(C» + (1 x C-(H)2(O) (C»+ (1 x O-(C)(CO» +
(1 x CQ-(C)(O», 0' = 9
Literature - Calculated = ResiduaJ
Liquid phase
ArHo =
-771.00
C; =
SO =
ArSo =
Reference
Gas phase
Liquid phase
A,Ho =
ArHo =
Reference
-700.66
410.08
Literature - Calculated = Residual
-747.78
501.43
633.65
-1616.06
tl.,G"=
InKr
Reference
364.30
Liquid phase
ArHo =
-743.90
C; = 505.40
So =
ArSo =
=
=
Liquid phase
A,Ho =
So
Methyl tetradecanoate; Metbyl myristate
C1sH300 1
(2 x C-(H)3(C» + (11 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x Q-(C)(CO»
Gas phase
A,Ho =
- 656.90
c;
ArS° =
AtG°=
lnKr =
-1512.13
-271.21
109.40
=
A,Ho
c; =
601.27
=
AtG°=
InKr
Literature - Calculated = Residual
Gas phase
-635.30
c; =
ArSo
Continued
Methyl hexadecanoate; Methyl palmitate
C17H3<tOl
(2 x C-(H)3(C» + (1 x O-(C)(CO» + (1 x C-(H)2(CO)(C» +
(13 x C-(H)2(Ch) + (1 x CO-(C)(O»
Reference
Gas phase \, ,
21. Esters (74) -
=
=
-443.53
108.15
378.42
-371.87
-332.66
134.19
-0.57
5.49
-15.67
66WAD2
69STUlWES
69STUlWES
Nn. 4. 199!\
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) - Continued
TABLE
Ethyl ethanoate; Ethyl acetate (Continued)
C4HIIOl
(2 X C-(H)3(C» + (1 x C-(H)2(0)(C» + (1 x O-(C)(CO» +
(1 x CQ-{C)(O», u = 9
Literature - Calculated = Residual
C;
=
=
169.20
259.41
=
atG° =
InKe
Literature - Calculated = Residual
=
-476.41
171.16
270.19
-480.10
-333.27
134.44
-2.39
-1.96
-10.78
78FEN/HAR
33PAR/HUF
33PAR/HUF
afHo =
-436.37
132.67
C; =
Liquid phase
ArHo =
C; =
214.22
So =
ar,S°
Propyl ethanoate; Propyl acetate
CSH.OOl
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x O-(C)(CO» + (1 x Co-(C)(O»
Literature - Calculated = Residual
InKe =
-464.16
131.04
c; =
196.07
=
Reference
Gas phase
Apo=
ar,S° =
atG°=
InKe
-502.14
201.58
302.57
-584.03
-328.01
132.32
afHo
-5.51
86JIM/ROM
afHo
= - 529.20
C; =
Literature - Calculated = Residual
-484.79
153.93
-0.81
66WAD2
-4.83
=
228.45
-527.87
232.00
334.95
-687.96
-322.76
130.20
-1.33
-3.55
58WAD
79FUC
arS° =
AtG°
InKe
=:
Reference
Gas phase
-476.87
131.33
-485.60
Liquid phase
Isopropyl ethanoate; Isopropyl acetate
CSH100l
(3 x C-(H)3( C» + (1 x C-(H)( 0)( C)2 (ethers,esters» +
(1 x O-(C)(CO» + (1 x CO-(C)(O» + (2 x -CH3 corr (tertiary»
-481.70
=
C; =
So
=:
36KURNOS
Literature - Calculated = Residual
Liquid phase
c; =:
1.56
Butyl ethanoate; Butyl acetate
C,HUOl
(2 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x O-(C)(CO» + (1 x CQ-(C)(O»
AIr =
c; =
apo
=
atG°=
-478.59
212.66
308.26
-578.34
-306.16
123:50
Reference
Gas phase
So
Reference
Gas phase
- 478.80
SO =
aeSo
21. Esters (74) - Continued
2-Methylpropyl methanoate; Isobutyl formate
CSH.OOl
(2 x C-(Hh(C» + (1 x C-(H)(C)3) + (1 x C-(H)2(O)(C» +
(1 x Q-(C)(CO» + (1 x CO-(H)(O» + (2 x -CH3 corr (tertiary»
Reference
Liquid phase
aIr
969
66WAD2
2-MethyJpropyJ ethanoate; Isobutyl acetate
(3 x C-(H)J(C» + (1 x CO-(C)(O» + (1 x Q-(C)(CO»
(1 x C-(Hh(O)(C» + (1 x C-(H)(C)J) +
(2x-CH3 corr (tertiary))
Literature - Calculated = Residual
C,HUOl
+
Reference
Liquid phase
arH°
C;
= - 518.80
=
So =
arSo ==
a.(;o ==
InKe =
196.65
-513.58
199.56
295.59
-591.01
-337.37
136.09
-5.22
-2.91
58WAD
79FUC
Gas phase
afH o =
-491.48
153.96
c;
- -
Liquid phase
AcHo =
c; =
So =
Ar,S°=
af(;o =
lnKr
=
240.20
-533.15
229.02
329.60
-693.31
-326.44
11.18
--------
36KURNOS
131-68
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
970
TABLE
21. Esters (74) -
Continued
TABLE
2,l-Dimethylpropyl ethanoate; tert-Butyl acetate
C~1l02
(4 X C-(H)3(C»+ (1 X C-(O)(C)3 (ethers,esters» +
(1 X Q-(C)(CO» + (1 x CQ-(C)(O» + (3 x -CH3 corr (quaternary»
Literature - Calculated =Residual
ArHo =
-499.33
153.88
Liquid phase
AcHo ==
=
=
=
=
230.96
-548.21
230.94
309.52
-713.39
-335.51
135.34
c;
0.02
79FUC
Literature - Calculated =Residual
Gas phase
Arlr = - 463.60
=
C;
= - 502.70
=
199.58
So =
!leSe ==
!J.,G0 =
InK{
=
Liquid phase
-583.00
Jl.fH o
c; =
-577.74
291.71
407.20
-888.33
-312.8B
126.22
-5.26
37SCH
Butyl pentanoate; Butyl valerate
(2 X C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C»
(1 x CQ-(C)(O» + (1 x O-(C)(CO» + (1 x C-(H)2(O)(C»
Literature - Calculated =Residual
Reference
C,HlII0 2
+
Reference
Gas phase
-465.37
132.84
1.77
-500.55
200.45
310.06
-576.54
-328.66
132.58
-2.15
-0.87
72MAN2
ArHo
c;
Liquid phase
AcHo
Reference
-527.26
201.51
=
So =
Jl.rS° =
Jl.r(;o InKr =
Ethyl propanoate; Ethyl propionate
C5H1.02
(2 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 x CO-(C)(O»+ (1 x C-(H)2(CO)(C»
c;
Literature - Calculated =Residual
Gas phase
=
c; =
ArHo
So
Jl.rS°
Af(r
inK!
Continued
Propyl pentanoate; Propyl valerate
C,H160 2
(2 x C-(H)3(C» + (3 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(C)(CO» + (1 x C-(H)2(O)(C»
Reference
Gas phase
c; =
21. Esters (74) -
72MAN2
87ZAB/HYN
-547.89
224.40
=
Liquid phase
!lrHo =
- 613.30
=
C;
So
_
!leS° =
!J.,G0=
InKl =
Ethyl pentanoate; Ethyl valerate
C7H 1402
(2 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(C)(CO» + (1 x C-(H)2(O)(C»
Literature - Calculated =Residual
-603.47
322.13
439.58
-992.26
-307.63
124.09
-9.83
37SCH
Methyl 2-methylbutanoate
C,H1202
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)(CO)(C)2) +
(1 x -CH3 corr (tertiary» + (1 x CQ-(C)(O» + (1 x O-(C)(CO» +
(1 x C-(H)J(O»
Reference
Literature - Calculated = Residual
Reference
Gas phase
!lrH o
=
c; =
Liquid phase
AcH o = -553.00
c; =
So =
!lrSo =
!If(;o =
InKc =
Gas phase
-506.63
178.62
-552.01
261.29
374.82
-784.40
-318.14
128.34
!lcHo
-0.99
37SCH
-492.50
Liquid phase
-534.30
AcHo =
c; =
So =
Jl.rS° =
A"G°=
InKc =
-476.03
-16.47
7OCOX/PIL
-520.02
221.83
328.76
-694.15
-313.06
126.29
-14.28
54HAN/WAT
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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971
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) -
Continued
TABLE
CttllllOl
MethyI3-methylbutanoate; Methyl isovalerate
(2 x C-(Hh(C» + (1 x C-(H)(C)3) + (2 x -CHl corr (tertiary» +
(1 x C-(Hh(CO)(C» + (1 x Co-(C)(O»+ (1 x Q-(C)(CO» +
(1)( C-(H)3(O»)
21. Esters (74) -
Continued
Etheny. ethanoate; Vinyl acetate
(1 x Ca(H)2) + (1 x C.r(O)(H» + (1 x Q-(Cd)(CO»
(1 x CO-(C)(O» + (1 x C-(H)J(C»
+
Literature - Calculated == Residua)
Literature - Calculated = Residual
Reference
Reference
Ga~ f'ha~e
Gas phase
drHo =
c; =
dfHo
- 497.90
Liquid phase
drHo = - 538.90
-480.42
158.32
dtG° =
-521.49
224.67
336.88
-686.03
-316.95
InK, "'"
127.86
c; =
So =
i1tS°=
-17.48
-17.41
- 314.90
-314.89
-0.01
38DOUGRE
Liquid phase
i1 rH o =
-349.70
c; =
165.40
-345.60
154.01
-4.10
11.39
47STU
59BEN(fHO
7OCOXIPIL
54HAN/WAT
Methyl propenoate; Methyl acrylate
(1 x C~Hh) + (1 x Cc:r(H)(CO» + (1 x CO-(Cd)(O» +
(1)( O-(C)(CO) + (1)( C-(H),(O»
Literature - Calculated = Residual
Methyl l,2~dimethy.pl'Opanoate; Methyl pivalate
C&IIuO ::,
(3 X C-(H)3(C» + (1 X C-(CO) (C)3) + (1 X CQ-(C)(O» +
(1 X Q-(C)(CO»+ (3 x-cH3 corr (quaternary»+ (1 xC-(H)J(O»
Literature - Calculated == Residual
-494.51
Liquid phase
A1H o =
- 5JO,(}()
C; =
223.01
So =
drS o ==
A,G°
InKr
==
==
Gas phase
IlrHo =
c;
- 333.00
=
-309.24
99.08
-23.76
71HAUBAL
-350.83
160.71
-11.37
0.79
71HAUBAL
79FUC
Reference
-484.90
-9.61
71HAUBAL
Liquid phase
lleHo =
- 362.20
c; =
161.50
- 5??,J~5
-1-1~
71HAT /RAT.
Methyl 2-mpthyll'ro)ll'noafe; MethyJ methacrylate
218.47
318.22
-704.69
4.54
71HAL/BAL
Gas phase
drHo =
Reference
(1 X Cc:r(H)2) + (1 x Cc:r(C)(CO» + (2 X C-(H)3(C» +
(1 x Co-(Cd)(O» + (1 x Q-(C)(CO»
T.iteT~tIlTe-CaIClllaten == Residual
-312.75
Reference
126.16
Liquid phase
c; =
188.49
C7H 140 Z
Ethyl 2-methylbutanoate; Ethyl sec-valerate
(3 x C-(H)J(C» + (1 X C-(H)2(O)(C» + (1 x Q-(C) (CO» +
(1 x CQ-(C)(O» + (1 x C-(H)(CO)(C)2) + (1 x C-(Hh(C)2) +
(1 x-cH3 corr (tertiary»
Literature - Calculated == Residual
Gas phase
dJfO =
-522.41
Reference
187.69
0.80
Metbyl (E)-2-butenoate; Metbyl trans -2-butenoate;
Methyl cmtonate
(2 x C-(H)3(C» + (1 x Q-(C)(CO» + (1 x CQ-(Cd)(O» +
(1 x C~H)(CO» + (1 x Ca-(H)(C»
Literature - Calculated =Residual
-508.93
-13.48
52ERD/JAO
ClIHs01
Reference
70COXIPIL
Gas phase
Liquid phase
deHo =
- 566.81
c;==
So ==
flfS o ==
ArGo =
InKr =
AeHo
-555.82
255.47
361.35
-797.87
-317.94
128.25
-10.99
54HAN/WAT
c;
=
- 341.92
=
Liquid phase
drHo =
- 382.90
c;
=
-341.50
122.17
-0.42
-389.14
193.42
6.24
7OCOXIPIL
36SCH
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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972
E. S. DOMALSKI AND E. D. HEARING
TABLE
21. Esters (74) - Continued
TABLE
Ethyl (E)-2-butenoate; Ethyl trans-2-butenoate
(2 x C-(H)3(C» + (1 x C-(Hh(O)(C» + (1 x Q-(C)(CO» +
(1 x CQ-(Cd)(O» + (1 x Ccr(H)(CO» + (1 x Ca(H)(C»
Literature - Calculated = Residual
C~lOOZ
21. Esters (74) - Continued
Ethyl (Z)-2-pentenoate; Ethyl cis-2-pentenoate
C7HUOZ
(2 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x O-(C)(CO» +
(1 x CQ-(~)(O» + (1 x Ca(H)(CO» + (1 x Ca(H)(C» +
(1 X C-(Hh(C)(Cd» + (1 x cis (unsat) corr)
Reference
Literature - Calculated = Residual
Reference
Gas phase
~eHo
c;
=
=
- 375.60
-374.40
142.50
-1.20
-424.94
227.06
4.94
7OCOX/PIL
Gas phase
~eHo
c;
=
=
-394.72
-390.43
155.10
-4.29
-445.40
256.35
4.60
7OCOX/PIL
Liquid phase
~rHo
c;
= - 420.00
=
36SCH
Liquid phase
~eHo ==
- 440.80
c; =
Ethyl.3-pentynoate
C7H 100 Z
(2 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 X Co-(C)(O» + (1 x C-(H)2(CO)(C,» + (2 x C,-(C»
Literature - Calculated = Residual
Reference
38SCH2
Ethyl (E)-2-pentenoate; Ethyl trans-2-pentenoate
C7Hu Oz
(2 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 x CO-(Cd)(O»+ (1 x CMH)(CO»+ (1 x Ca(H)(C»+
(1 x C-(H)2(C)(~»
Literature - Calculated = Residual
Reference
Gas phase
~fHo
=
-237.82
-238.81
0.99
7OCOX/PIL
Gas phase
~fHo
Liquid phase
~fHo =
-287.60
c;
-288.72
1.12
=
-394.30
=
0.98
7OCOX/PIL
-450.67
256.35
8.17
38SCH2
38SCH
Liquid phase
~eHo =
-442.50
Ethyl-4-pentynoate
C7H 100 Z
(1 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 x CQ-(C)(O» + (1 x C-(H)2(CO)(C» + (1 x C-(H)2(C)(C» +
(1 x C-(C» + (1 x C-(H»
Literature - Calculated = Residual
-395.28
163.13
Reference
c;
=
Ethyl (Z)-3-pentenoate; Ethyl cis-3-pentenoate
C7Hu Oz
(2 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x O-(C)(CO» +
(1 x CQ-(C)(O» + (1 x C-(H)2(CO)(Cd» + (2 x Ca(H)(C» +
(1 x cis (unsat) corr)
Gas phase
~fHo
c;
=
=
- 233.22
-214.21
163.85
-19.01
Literature - Calculated = Residual
7OCOX/PIL
Reference
Gas phase
Liquid phase
AeHo =
- 281.71
c;
So
=
=
~fSo
=
~e(;o
=
loKe =
~rHo
-263.45
259.91
340.94
-557.14
-97.34
39.27
-18.26
-387.61
-382.99
-4.62
7OCOX/PIL
Liquid phase
~rHo =
- 432.40
-428.66
-3.74
38SCH2
=
38SCH
Ethyl (E)-3-pentenoate; Ethyl trans-3-pentenoate
C,HU02
(2 X C-(H)3(C» + (1 X C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(Ix CQ-(C)(O» + (1 x C-(H)2(CO)(Cd» + (2 x Ca(H)(C»
Literature - Calculated = Residual
Reference
Gas phase
~fHo
=
-390.12
-387.84
-2.28
7OCOX/PIL
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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973
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) - Continued
TABLE
Ethyl (E)-3-pentenoate; Ethyl trans-3-pentenoate (Continued)C7H 120 1
(2 X C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 x CQ-{C)(O» + (1 x C-(H)2(CO)(Cd» + (2 x Ca(H)(C»
Literature - Calculated = Residual
21. Esters (74) - Continued
Propyl (E)-2-butenoate; Propyl trans-2-butenoate
C7 H120 1
(2 x C-(Hh(C» + (1 x C-(H)2(C)z) + (1 x C-(H)z(O)(C» +
(1 x O-(C)(CO» + (1 x CO-(~)(O» + (1 x Ca(H)(CO» +
(1 x Ca(H)(C»
Reference
Literature - Calculated = Residual
Uquid phase
t:..fH o = -437.00
-433.93
-3.07
38SCH2
Liquid phase
t:..fH o
c;
Ethyl 4-pentenoate
C7 H120 1
(1 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(CO» +
(1 x CQ-(C)(O» + (1 x C-(H)z(CO)(C» + (1 x C-(Hh(C)(~» +
(1 x Ca(H)(C»+ (1 XCa(H)2)
Literature - Calculated = Residual
Reference
Reference
=
- 443.30
==
-450.67
257.48
7.37
36SCH
Isopropyl (E)-2-butenoate; Isopropyl trans2-butenoate
(3 x C-(H)3(C» + (1 x Ca(H)(C» + (1 x Ca(H)(CO» +
(1 x CQ-{~)(O» + (1 x Q-(C)(CO» +
(1 x C-(H)(O)(C)z (ethers,esters»+
(2X-CH3 corr (tertiary»
C7 Hl10 1
Gas phase
t:..rH°
c;
=
- 385.51
=
-381.35
167.86
-4.16
Literature - Calculated = Residual
7OCOX/PIL
Reference
Gas phase
Uquid phase
t:..(H o =
-431.60
c; =
So =
t:..cS o =
t:..tG°
=
InKr
=
t:..cHo ==
-425.87
246.23
373.20
- 655.45
-230.45
92.96
-5.73
37SCH
c;
Literature - Calculated = Residual
-286.09
156.49
-3.61
7OCOX/PIL
-336.08
254.51
-2.12
38SCH
Liquid phase
c;
=
- 338.20
=
Propyl (E)-2-butenoate; Propyl trans-l-butenoate
C7Hl10 1
(2 x C-(H)~(C» + (1 x C-(H),(C),) + (1 x C-(H)::!(O)(C» +
(1 x Q-(C)(CO» + (1 x CO-(~)(O» + (1 x C,,(H)(CO» +
(1 x Ca(H)(C»
Literature - Calculated == Residual
c;
-3.36
-462.11
255.46
5.01
7OCOXIPIL
36SCH
Butyl (E)-2-butenoate; Butyl trans -2-butenoate
C8H••0 2
(2 x C-(H)3(C» + (2 x C-(H)z(C)z) + (1 x C-(H)z(O)(C» +
(1 x Q-(C)(CO» + (1 X CO-(CJ)(O» + (1 X Ccr(H)(CO» +
(1 xC,,(H)(C»
Literature - Calculated = Residual
!lfHo =
c; =
- 415.89
Liquid phase
t:..rHo = -467.80
c;
=
Reference
-415.66
188.28
-0.23
-476.40
287.90
8.60
7OCOx/pIL
36SCH
Propyll-pentenoate
C,HJ ,,02
(2x C-(Hh(C»+(1 X C-(H)l(C}Z) + (1 x C-(Hh(O)(C»+
(1 x Q-(C)(CO» + (1 x CQ-(Cd)(O» + (1 x CJ-(H)(CO» +
(1 x Ca(H)(C» + (1 x C-(Hh(C)(Cd »
Literature - C.14IClllatecl =
Reference
Re~iclllal
Reference
Gas phase
Gas phase
Arll o =
=
-407.74
165.68
Gas phase
-289.70
c; =
t:..cHo
==
Reference
Gas phase
=
-411.10
==
Liquid phase
t:..fH o =
-457.10
Ethyl-2,4-pentadienoate
C7H••0 1
(1 x C-(H)3(C» + (1 x C-(H)z(O)(C» + (1 x Q-(C)(CO» +
(1 x CQ-(C)(O» + (1 x CJ-(H)(CO» + (2 x Ca(H)(Cd » +
(1 x C,,(H)2)
t:..rH°
c;
-
"94~"O
-"Q5~03
165.39
O~73
7OCOX/PTl.
ArHo =
=
c;
-4BJ)()
-415.91
2.91
7OCOX/PIL
186.02
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
974
TABLE
21. Esters (74) -
Continued
TABLE
Propyl 2-pentenoate (Continued)
CaHl..Ol
Liquid phase
Il.rH o = - 464.90
c; =
Dimethyl (Z)-2-butenedioate; Dimethyl maleate
11.50
CJI.O..
Literature - Calculated =Residual
+
Reference
Reference
Gas phase
Il.rH o =
-476.40
286.77
Continued
(2 x C-(H)3(C» + (2 x O-(C)(CO» + (2 x CO-(Cd)(O»
(2 x Cr(H)(CO»
(2 x C-(H)3(C» + (1 x C-(Hh(C)2) + (1 x C-(Hh(O)(C» +
(1 x CHC)(CO» + (1 x CQ-(Ci)(O» + (1 x Cr-(H)(CO» +
(1 )( C...(H)(C» + (1 x C-(H)2(C)(Cd »
Literature - Calculated =Residual
21. Esters (74) -
-671.12
155.40
c; =
37SCH
Liquid phase
drH o =
Propyl 3-pentenoate
C.H,..Ol
(2 x C-(H).,(C» + (1 x c-(H)z(C)z) + (1 x C-(H)z(O)(C» +
C;
-745.16
263.17
=
264.68
-1.51
30WAS
(1 x O-(C)(CO» + (1 x CQ-(C)(O» + (1 x C-(H):z(CO)(Cd» +
(2 x Cr(H)(C»
C~.oO"
Diethyl ethanedioate; Diethyl oxalate
Literature - Calculated,... Residual
Reference
(2 x C-(H);,(C» 4- (2 x C-(H)z(O)(C» 4- (2 x O-(C)(CO» 4-
(2 x CO-(O)(CO»
Gas phase
Il.rHo = -404.22
Literature - Calculated =Residual
-408.47
4.25
Reference
7OCOXIPIL
Gas phase
drHo
Liquid phase
llrH" --
- 454.40
-459.66
5.26
Isopropyl 3-pentenuate
C.H ...Ol
(3 X C-(H)3(C» + (1 x C-(H)(O)(Ch (ethers,esters» +
(1 x Q-(C)(CO» + (1 x CQ-(C)(O» + (1 x C-(H)2(CO)(Cd
(2xCMH)(C»+(2x-CH3 corr (tertiary»+
(1 x C-(H):z(C)(Ci»
Literature - Calculated =Residual
=
-742.00
-775.56
33.56
Liquid phase
drH o = -805.50
-805.46
-0.04
260.66
0.00
47STU
37SCH
C; --
260.66
66ZIM/ROB
1881REI
»+
Diethyl propanedioate; Diethyl malonate
(2 x C-(H)3(C» + (2 x Q-(C)(CO» + (2 x CO-(C)(O» +
Reference
C7Hu O..
(1 x C-(Hh(COh) + (2 x C-(H)2(O)(C»
Litt:J atUJ t: - Cakulatt:u -- Re:sidual
Refcn:;nce
Gas phase
drHo
=
-425.09
-442.06
16.97
7OCOXIPIL
Gas phase
IlfH o =
Liquid phase
d/fO = -473.30
-496.83
23.53
-833.26
37SCH
Liquid phase
Il.(H o =
C;
Dimethyl ethanedioate; Dimethyl oxalate
(2 x C-{H)3(C»
=
284.93
-880.65
284.92
0.01
33KOUUDO
C..H,O..
+ (2 x Q-(C)(CO» + (2 x Co-(O)(CO»
Literature - Calculated = Residual
Reference
Diethyl butanedioate; Diethyl succinate
C.H,..O..
(2 X C-(Hh(C» + (2 x C-(H)z(O)(C» + (2 x O-(C)(CO» +
(2 x CQ-(C)(O» + (2 x C-(H):z(CO)(C»
Gas phase
drHo =
-708.90
Liquid phase
Apo = -735.20
C; =
-709.76
0.86
76ANT/CAR
-733.86
193.38
-1.34
76ANT/CAR
-756.30
0.00
Literature - Calculated =Residual
Gas phase
Il.f H o =
c; =
Reference
-846.22
214.22
Solid phase
deHo =
-756.30
76ANT/CAR
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OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) - Continued
TABLE
Biethyl butanedioate; Dietbyl succinate (Continued)
CaH140 4
(2 x C-(H)3(C» + (2 x C-(H)2(O)(C» + (2 x O-(C)(CO» +
(2 x CO-(C)(O» + (2 x C-(H)2(CO)(C»
Literature - Calculated = Residual
330.54
=
Continued
4-Pentanolactone; 'T-Valeroladone
CsHeOz
(1 x C-(H)2(C)2) + (1 x C-(H)(O)(C)2 (ethers,esters» +
(1 x C-(H)3(C» + (1 x -CH3 corr (tertiary» +
(1 x C-(Hh(CO)(C» + (1 x O-(C)(CO» + (1 x CO-(C)(O» +
(1 x T-Valerolactone rsc)
Literature - Calculated = Residual
Liquid phase
t:.rHo =
C;
Reference
21. Esters (74) -
975
So =
t:.tS° =
t:.tG° =
InKr =
-905.88
327.94
453.52
-916.48
-632.63
255.20
2.60
79FUC
Gas phase
t:.rHo
C..,H40 :z
l-Oxetanone; 3-Propanolactone; Il-Propioladone
(1 X C-(H)2(CO)(C» + (1 x C-(H)2(O)(C» + (1 x O-(C)(CO» +
(1 x CQ-(C)(O» + (1 x ~-propiolactone rsc)
Literature - Calculated = Residual
Reference
~
-406.50
-406.50
0.00
9OLEI/PIL
Liquid phase
AfHo = -461.30
-461.30
0.00
9OLEI/PIL
S-Pentanolactone; 8-Valerolactone
C,sH,Oz
(2 x ~-(H)2(C)2) + (1 X C-(H)2(CO)(C» + (1')( C-(H)z(O)(C» +
(1 x O-(C)(CO» + (1 x CO-(C)(O» + (1 x 8-vaIerolactone rsc)
Literature - Calculated =Residual
Gas phase
t:.rHo =
-282.90
-282.90
Reference
0.00
Reference
66BOR/NAK
Gas phase
t:.rHo
=
-379.60
-379.60
0.00
9OLEI/PIL
-437.60
171.59
218.99
-537.04
-277.48
111.93
0.00
9OLEI/PIL
IJquid pha!lle
t:.rHo
C;
So
=
=
=
-329.90
122.09
175.31
A,s°=
ArGO =
inK!
=
-329.90
122.09
175.31
-308.10
-238.04
96.02
0.00
0.00
0.00
66BOR/NAK
83LEB/YEV
83LEB/YEV
Liquid phase
ArHo = -437.60
171.59
So =
218.99
AfS o =
c;
At<:r
=
InKe =
4-Butanolactone; 'T-Butyrolactone
C4H60 Z
(1 x C-(H)2(Ch) + (1 x C-(Hh(CO)(C» + (1 x C-(H)2(O)(C» +
(1 x O-(C)(CO» + (1 x CO-(C)(O» + (1 x T-butyrolactone rsc)
Literature - Calculated = Residual
Reference
0.00
R3LEB/YEV
0.00
83LEB/YEV
Hexanolactone; Caprolactone
C6H 100 Z
(3 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» + (1 x C-(H)2(O)(C» +
(1 x Q-(C)(CO» + (1 x CO-(C)(O» + (1 x caprolactone rsc)
Literature-Calculated = Residual
Reference
Gas phase
ArHo
= - 366.50
-366.50
0.00
9OLEI/PIL
Liquid phase
t:.rHo =
- 420.90
So =
141.29
197.40
c; =
t:.fS o =
t:.t<J 0 =
inKf =
-420.90
141.30
197.40
-422.32
-294.99
119.00
0.00
-0.01
0.00
9OLEI/PIL
83LEB/YEV
83LEB/YEV
Liquid phase
C; =
196.82
So =
235.68
ArSo =
196.83
235.68
-656.66
-0.01
0.00
83LEB/YEV
83LEB/yEV
Undecanolactone
C11H200 2
(8 x C-(H)2(C)2) + (1 x C-(Hh(CO)(C» + (1 x C-(H)2(O)(C» +
(1 x O-(C)(CO)) + (1 x CO-(C)(O» + (1 x undecanolactone rsc)
Literature-Calculated = Residual
Reference
Liquid phase
C; =
342.71
SO =
369.49
arS°=
342.73
369.45
1204.44
-0.02
0.04
83LEB/YEV
83LEB/YEV
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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976
E. S. DOMALSKI AND E. D. HEARING
TABLE
21. Esters (74) -
Continued
TABLE
Methyl benzoate
(1 x C-(H)3(C» + (1 x O-(C)(CO» + (1 x Co-(O)(CB» +
(1 x c B-(CO)(CB)2) + (5 x CS-(H)(CB)2)
Literature - Calculated = Residual
CsH80 1
I1(H o =
-287.90
Liquid phase
I1(Ho =
-343.50
c;
=
Phenyl benzoate
C 13H100 1
(10 x Cs-{H)(CB)2) + (1 x C B-(CO)(CB)2) + (1 x Co-(O)(CB» +
(1 x O-(cB)(CO» + (1 x cs-{O)(CB)2)
Reference
Gas phase
-271.58
-16.32
71KUS/WAD
-332.33
222.01
-11.17
71HAUBAL
21. Esters (74) - Continued
Literature - Calculated = Residual
Gas phase
I1 rH o = -142.60
-143.15
Reference
0.55
71CAR/FIN
-1.05
67ADNFIN
Liquid phase
I1(H o =
-219.01
Solid phase
= - 241.60
c; =
drH o
Phenyl ethanoate; Phenyl acetate
(1 x C-(H)3(C»+ (1 x Co-(C)(O»+ (1 x o-(CB)(CO»+
(1 x CB-(O)(CB)2) + (5 x Cs-(H)(CB)2)
Literature - Calculated = Residual
C8 H 80 1
Reference
So =
I1rS° =
A,o° =
InK, =
-240.55
230.95
306.62
-625.90
-53.94
21.76
Gas phase
I1(Ho =
-279.70
-282.20
2.50
72LEB/KAT
-327.29
1.89
72LEB/KAT
Liquid phase
I1(H o =
- 325.40
Dimethyl 1,2·phthalatej Dimethyl o-phthalatej
Dimethyl phthalate
C1.H100 4
(2 x C-(H)3(C» + (2 x O-(C)(CO» + (2 x Co-(O)(CB» +
(2 x CB-(CO)(CB)2) + (4 x CB-(H)(CBh) + (1 x ortho corr)
Literature - Calculated = Residual
Ethyl benzoate
C,H1001
(1 x C-(H)3(C» + (1 x C-(H)z(O) (C» + (1 x O-(C)(CO» +
(1 x CO-(O)(CB» + (1 x Cs-(CO)(CB)2) + (5 x Cs-(H)(CB)2)
Literature - Calculated =Residual
Reference
Gas phase
A,Ho =
-624.76
Liquid phase
=
C; =
ArHo
Gas phase
I1(H o =
=
C; =
-710.36
309.28
311.44
-2.16
78MIL
-304.48
Liquid phase
I1,Ho
Reference
246.00
-368.13
255.65
-9.65
79FUC
Dimethyl l,3-phthalate; Dimethyl m-phthalate;
CJ ,H,,04
Dimethyl isophthalate
(2 x C-(H)3(C» + (2 x O-(C)(CO» + (2 x CO-(O)(CB» +
(2 x CB-(CO)(CB)2) + (4 x CS-(H)(CB)2) + (1 x meta corr)
Literature - Calculated = Residual
3·Methylphenyl ethanoate; 3-Methylphenyl acetate
C,H1001
(2 x C-(H)3(C» + (1 x CO-(C)(O» + (1 x O-(CB)(CO» +
(1 x CB-(O)(CB )2) + (4 x CB-(H)(CB)2) + (1 x Cs-{C)(CB)2) +
(1 x meta corr)
Literature - Calculated""' Residual
Reference
Gas phase
l1/fO =
- 313.40
-315.26
1.86
47BAL
Liquid phase
I1(Ho = - 374.20
-363.90
-10.30
57SUN
Gas phase
o
!lrH ""'
-626.65
Liquid phase
ArHo =
C; =
-713.62
307.94
Reference
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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977
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
21. Esters (74) -
Continued
TABLE
Dimethyl l,3-phthalate; Dimethyl m-phthalate;
Dimethyl isophthalate (Continued)
C1oH1004
(2 x C-(H)3(C» + (2 x O-(C)(CO» + (2 x CQ-(O)(CB» +
(2 ~ C D-(CO)(C9)2) + (4 x Co.-(H)(CR)') + (1 x meta corr)
Literature - Calculated =Residual
Solid phase
!!'rHo = -730.90
c;
=
So =
drSo =
dpo=
InKe
=
29.36
-760.26
205.14
292.98
-827.36
-513.58
207.18
Dimethyl 1,4-phthalate; Dimethyl p-phthalate;
Djm~th;:yl terephthalate
(2 X C-(H)3(C» + (2 x Q-(C)(CO»
Cyclobutane methyl carboxylate
(4H 1tOZ
(3 x C-(H)Z(C)2) + (1 x C-(H)(CO)(Ch) + (1 x CO-(C)(O» +
(1 x Q-(C)(CO» + (1 x C-(Hh(O» +
(1 x Cyclobutane methyl carboxylate rsc)
Literature - Calculated =Residual
Reference
72COL/LAY
Cu~H,oO-4
+ (2 x Cr(CO)(CB)2) +
21. Esters (74) - Continued
Reference
Gas phase
ArHo =
- 355.30
-355.30
0.00
71HAUBAL
Liquid phase
deHo =
- 395.00
-395.00
0.00
71HAUBAL
BicycJobutane methyl carboxylate
(2 x C-(H)z(Ch) + (1 x C-(H)(C)J) + (1 X C-(CO)(C)3) +
(1 ~ CO-(r)(o» + (1 x O-(C)(CO» + (1 x C-(H).,(O» +
(1 x Bicyclobutane methyl carboxylate rsc)
C~1I0Z
(4 x CB-(H)(CB)2) +(2 x CO-(O)(CB»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
tJ.rHo -
Gas phase
drH o = -164.60
-164.60
0.00
71HAl1BAL
Liquid phase
deHo = -203.10
-203.10
0.00
71HAl1BAL
-626.02
Liquid phase
-713.62
tJ.tHo -
c; =
307.94
Solid phase
drHo =
-732.60
c; = 261.08
So =
6.rSt> Apo=
InK,
Reference
Reference
-762.26
205.14
292.98
29.66
55.94
72COL/LAY
68ELL/CHR
Cubane 1,4-dimethyldicarboxylate
CuHuO..
(6 x C-(H)(C)3) + (2 X C-(CO)(C)3) + (2 x CQ-(C)(O» +
(2 x O-(C)(CO» + (2 x C-(H)3(O» +
(1 x 1,4-Dimethylcubane dicarboxylate)
827.36
Literature - Calculated - Residual
Reference
-515.58
207.98
=
Gas phase
t:..flI o
Diethyl l.l-phthalate; Diethyl o-phthalate;
Diethyl phthalate
CU H 1404
(2 x C-(H)3(C» + (2 x C-(H)2(O) (C» + (2 x Q-(C)(CO» +
(2 x CO-(O)(CB» + (2 x Cu-(CO)(CB)z) + (4 x Cr(H)(CB)z) +
(1 x ortlw corr)
Litenlture - Calculated - Re:sidual
-
100.10
-100.10
0.00
66KYD/CAR
- 218.99
-218.99
0.00
89KIR/CHU
-
Solid phase
dfHt> =
RefeJ"ence
Gas phase
=
-688.40
-690.:56
2.16
Liquid phase
dJr ;; -776.60
c; = 366.15
-781.96
378.72
5.36
-12.57
/lfff'"
~8HOY/PEP
52MED(fHO
67CHA/HOR
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
978
TABLE
22. Peroxides (7)
TABLE
Diacetyl peroxide; Diethanoyl peroxide
(2 x C-(H)3(CO» + (2 x CO-(C)(O»
Dimethylperoxide
(2 x C-(H)3(C» + (2 x O-(C)(O»
Literature - Calculated = Residual
Gas phase
6po = .' 0:-125.90
-126.02
0.12
65BAKlLIT
Literature - Calculated = Residual
C4 H 100 Z
CAO..
+ (2 x O-(CO)(O»
Literature - Calculated = Residual
Reference
Diethylperoxide
(2 x C-(H)3(C» + (2 x C-(H)2(O)(C» + (2 x Q-(C)(O»
Gas phase
6cHo = -192.80
22. Peroxides (7) - Conth:lUed
Gas phase
6 fH o =
-535.00
Liquid phase
ArHo =
- 535.30
-573.96 .
38.66
Dipropionyl peroxide; Dipropanoyl peroxide
C6 H 100 ..
(2 x C-(H)3(C» + (2 x C-(Hh(CO)(C» + (2 x CQ-(C)(O» +
(2 x Q-(CO)(O»
-0.98
-191.82
39BLA/GER
-9.48
-213.82
65BAK/LIT
Di-tel1-butyl peroxide
(6 x C-(H)3(C» + (2 x O-(C)(O» +
(2 x C-(O)(C)3 (alcohols,peroxides» +
(6x-CH3 corr (quaternary»
Literature - Calculated = Residual
Gas phase
6rHo =
57JAF/PRO
Reference
Literature - Calculated = Residual
Liquid phase
6rH o == - 223.30
Reference
Reference
- 349.11
-349.42
0.31
51EGE/EMT
Liquid phase
t:.fH o = - 380.91
-381.26
0.35
65BAKlLIT
Dibeozoyl peroxide
C1..H100..
(10 x Cs-{H)(CB)2) + (2 x Cs-(CO)(CB)2) + (2 x CQ-(O)(CB» +
(2 x Q-(CO)(O»
Literature - Calculated = Residual
Gas phase
AfHo ==
-578.68
Liquid phase
t:.cHo = -620.10
-622.24
2.14
Reference
57JAF/PRO
Dibutyryl peroxide; Dibutanoyl peroxide
CSHl"O..
(2 X C-(H)3(C» + (4 X C-(H)2(CO)(C» + (2 x CQ-(C)(O» +
(2 x O-(CO)(O»
Literature - Calculated = Residual
Gas phase
llfHo =
-622.36
Liquid phase
t:.rHo = - 673.60
-670.52
-3.08
Reference
57JAF/PRO
Reference
G~!: I"ha~e
t:.rHo =
-271.70
Liquid phase
6 rHo ==
-256.90
-14.80
75CAR/lAY
-0.20
75CAR/LAY
-357.40
Solid phase
t:.rlfO =
-369.60
-369.40
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 23. Hydroperoxides (9) - Continued
TABLE 23. Hydroperoxides (9)
tett-Butyl hydroperoxide
C.JI180 2
(3 x C-(H)3(C» + (1 x C-(O)(C)3 (alcohols,peroxides» +
(1 x Q-(C)(O»+(1 x 0-(H)(O»+ (3 x-CH3 corr (quaternary»
Literature - Ca1culated = Residual
n -Hexyl-3-hydroperoxide
(2 x C-(H)3(C» + (3 x C-(Hh(C)2) +
(1 x C-(H)(0)(C)2 (alcohols,peroxides»
(1 x 0-(H)(O»
CJlI40Z
+ (1 x 0-(C)(O» +
Reference
Literature - Calculated = Residual
Gas phase
!::ArHo = -245.90
Liquid phase
-293.60
!::ArH o =
Solid phase
!::ArH o =
-246.97
-292.38
1.U7
-1.22
MKOZJKAB
64KOZlRAB
-301.02
n-Hexyl-l-hydroperoxide
(1 x o-(H)(O» + (1 x O-(C)(O» + (1 x C-(H)2(0)(C» +
(4 x C-(Hh(C)2) + (1 x C-(H)3(C»
Literature - Calculated = Residual
Gas phase
AcHo =
-265.52
Liquid phase
AcHo = -305.10
-325.26
Solid phase
ArHo =
-346.29
20.16
-311.58
11.96
56PRI/MUL
n -Heptyl-l-hydroperoxide
C,H I60 2
(1 x C-(H)3(C» + (5 x C-(Hh(Ch) + (1 x C-(Hh(O)(C» +
(1 x 0-(C)(O» + (1 x 0-(H)(O»
Reference
-250.69
Liquid phase
!::ArlfO = -299.62
Reference
CJI.40 Z
Literature - Calculated = Residual
Gas phase
!::ArH o =
979
56PRI/MUL
Gas phase
!::ArH o =
-271.32
Liquid phase
drHo = - 343.00
-337.31
Solid phase
drHo =
-362.29
-5.69
Reference
56PRI/MUL
Solid phase
AJr =
-332.88
n -Hexyl-2-hydroperoxide
CJI...Oz
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) +
(1 XC-(H)(0)(C)2 (alcohols,peroxides» + (1 x Q-(C)(O» +
(1 x O-(H)(O» + (1 X-CH3 corr (tertiary»
Literature - Calculated =Residual
n-Heptyl-2-hydroperoxide
C,H I60 2
(2 x C-(H)3( C» + (4 X C-(H)2(C)2) +
(1 x C-(H)(0)(C)2 (alcohols,peroxides» + (1 x o-(C)(O» +
(1 x 0-(H)(O» + (1 x -CH3 corr (tertiary»
Reference
Literature - Calculated = Residual
Gas phase
!::AcHo =
Liquid phase
!::ArlfO = -310.12
Solid phase
ArHo =
-267.78
-327.44
-348.63
17.32
56PRI/MUL
Gas phase
drHo =
-288.41
Liquid phase
!::ArH o = -346.20
-353.17
Solid phase
AcHo =
-378.04
6.97
Reference
56PRI/MUL
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
980
TABLE
23. Hydroperoxides (9) - Continued
n -Heptyl-3-bydroperoxide
C,H1,Ol
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 x O-(C)(O» +
(1 x O-(H)(O»
TABLE
24. Peroxyacids (8)
Perbenzoic acid
(1 x CB-(CO)(CBh) + (1 x CO-(O)(CB» + (1 x O-(CO)(O»
(1 x O-(H)(O» + (5 x CB-(H)(CB)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
C7~03
+
Reference
Reference
-200.71
-286.15
Liquid phase
AIr =
-346.81
Solid phase
AfHo =
-350.99
4.18
Liquid phase
AcHo =
-280.45
Solid phase
AfH o =
-367.00
-290.00
56PRIIMUL
-77.00
54BRIIDEC
-375.70
C,H.,Ol
,,-Heptyl-4-bydroperoxide
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) +
(1 x C-(H)(O)(C)2 (alcohols,peroxides» + (1 x O-(C)(O» +
(1 x O-(H)(O»
Literature - Calculated = Residual
Perdodecanoic acid; Peroxylauric acid
C U HU03
(1 x C-(H)3(C» + (9 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(CO)(O» + (1 x O-(H)(O»
Literature - Calculated = Residual
Reference
Reference
-547.27
-286.15
Liquid phase
Il fH o =
-644.44
SOlid phase
Il[H o = - 680.30
-678.73
Liquid phase
AJr
= - 333.80
Solid phase
AIr =
-350.99
17.19
56PRJ/MUL
Pertetradecanoic add; Peroxymyristic acid
C.4Hu 03
(1 x C-(H)3(C» + (11 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(O» + (1 x O-(CO)(O» + (1 x O-(H)(O»
x
Literature - Calculated == Residual
Reference
Literature - Calculated = Residual
Gas phase
AfH o =
Reference
-588.53
Liquid phase
Gas phase
=
64SWNSIL
-375.70
I-Metbyl-l-phenyletbyl bydroperoxide;
Cumyl hydroperoxide
C,HllUZ
(5 Cu-(H)(CB)2) + (1 x CB-(C)(CB)2) + (1 x C-(C)2(O)(CB» +
(2 x C-(H)3(C» + (2 x -eH3 corr (quaternary» + (1 x O-(C)(O» +
(1 x O-(H)(O»
ArHo
-1.57
-78.40
-78.66
0.26
64KOZJRAB
=
Solid phase
AfH o =
-749.90
Liquid phase
IlfH o =
ArHo
-143.49
-695.90
-737.55
-12.35
64SWNSIL
Solid phase
ArHo =
-161.80
-161.83
0.03
64KOZJRAB
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
24. Peroxyacids (8) - Continued
Perhexadecanoic acid; Peroxypalmitic acid
C.~3Z03
(1 x C-(Hh(C» + (13 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CO-{C)(O» + (1 x O-(CO)(O» + (1 x Q-(H)(O»
Literature - Calculated = Residual
Reference
TABLE
24. Peroxyacids (8) -
Continued
uri-Butyl perdodecanoate
(4 x C-(Hh(C» + (1 x C-(O)(C)J (ethers,esters» +
(1 x o-(C)(O» + (1 x Q-(CO)(O» + (1 x CO-(C)(O» +
(1 x C-(H)2(CO) (C» + (9 x C-(H):z(C)2) +
(3 X-CH3 corr (quaternary»
Literature - Calculated = Residual
Gas phase
Atf/°=
-796.37
-5.53
Gas phase
flrH o ::;:
-626.72
Liquid phase
flcHo = - 738.30
-721.40
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
-671.05
Gas phase
AfH o =
-667.98
Liquid phase
AfRO =
-798.82
Liquid phase
AcHe =
-795.80
-772.86
-855.19
-2.11
64SWA/SIL
Uri-Butyl pertetradecanoate
(4 X C-(Hh(C» + (1 x C-(O)(C)J (ethers,esters» +
(1 xO-(C)(O»+(1 X Q-(CO)(O»+ (1 xCO-(C)(O»+
(1 X C-(H)2(CO)(C»+ (11 X C-(H):z(C):z) +
(3 x-CHJ corr (quaternary»
Gas phase
AfHo =
- 857.30
-16.90
64SWA/SIL
Perodadecanoic acid; Peroxystearic acid
C 1IH360J
(1 x C-(H)J(C» + (15 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O» + (1 x O-(CO) (0» + (1 x Q-(H)(O»
=
Reference
-747.36
Solid phase
Atf/° =
- 801.90
AfRO
C.dl3Z0 3
-629.79
Liquid phase
-AcHo =
Solid phase
981
-22.94
C.aH~J
Reference
64SWA/SIL
64SWA/SIL
tert .Butyl perdecanoate
(4 x C-(H)3(C» + (1 x O-(C)(O» + (1 x Q-(CO)(O» + (1
x Co-(C)(O)) +
(1 x C-(H);z(CO)(C» + (7 X C-(H)2{C)2) +
(3 x -CHJ corr (quaternary»
Literature - Calculated = Residual
Gas phase
ARo =
Reference
-594.96
Liquid phase
hfl/ o
= - AARAA
-lR07
64SWA/SlI~
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
982
TABLE 26. Amines (50)
TABLE 25. Carbonates (3)
Dietbyl carbonate
(2 x C-(H)3(C»
(1 x CQ-(O)2)
C SH 100 3
+ (2 x C-(H)2(O)(C» + (2 x Q-(C)(CO» +
Aminomethane; Methyl amine
(1 x C-(H)3(C» + (1 x N-(H)2(C»,
CHsN
CT
= 3
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
- 637.90
AfH o =
Liquid phase
AfH o =
- 681.50
C; =
210.90
Gas phase
AfHo =
-639.94
2.04
C; =
so =
72MAN
6.eS°
AtG°
-680.86
210.86
-0.64
0.04
72MAN2
34KOUUDO
-703.68
170.99
144.10
-845.02
-451.74
182.23
C; =
So =
AfS o =
!l~o=
InKf
=
-23.01
50.08
242.59
=
=
InKf =
Liquid phase
AfHo =
-47.27
C; =
102.09
So =
150.43
AeS° =
AtG° =
InKr =
Solid phase
AcHo =
Dipbenyl carbonate
C13HI003
(10 x CB-(H)(CB)2) + (2 x C B-(O)(CB)2) + (2 x Q-(CB)(CO» +
(1 x CQ-(O)z)
Literature - Calculated = Residual
Liquid phase
apo -377.70
-317.28
5.98
- 47.47
72.63
284.85
71CAR/FIN
So -
AeSo
/l,G o =
InKc =
-382.62
4.92
37AST/SIL
69STU/WES
69STU/WES
0.01
90CHAIGAD
9OCHA/GAD
90CHAIGAD
3.02
-4.58
Literature - Calculated = Residual
C; =
-311.30
-47.28
99.07
155.01
-272.91
34.09
-13.75
0.00
0.00
0.00
C1H,N
CT
=3
Reference
Reference
Gas phase
=
-23.01
50.08
242.59
-185.33
32.25
-13.01
Aminoethane; Ethyl amine
(1 x C-(Hh(C» + (1 x N-(H)2(C» + (1 x C-(H)2(C)(N»,
Gas phase
AcHo =
a,Ho
Reference
Reference
9OCHA/GAD
-51.31
72.76
3.84
-0.13
69STU/WES
284.85
0.00
69STUlWES
3.95
90CHAIGAD
-279.38
31.99
-12.90
71CAR/FIN
Liquid phase
arH o
C;
So
!leSo
lieG°
InKc
=
=
=
=
c; -
AcHo
Solid phase
-
401.20
263.13
278.40
=
-395.70
263.13
278.40
-756.64
-170.11
68.62
-5.50
0.00
0.00
58SIN/HIL
58SIN/HIL
58SIN/HIL
-74.13
-78.08
129.49
So
/leS o
.;.
/l~o
=
187.39
-376.84
34.27
JnKr
-
-1.3.83
C3H,N
l-Aminopa-opallc; ,,-Pl'Opyl amim::
l,3-Dioxolan-l-one; Etbylene carbonate
(2 x C-(H)z(O)(C» + (2 x O-(C)(CO»
(1 X Ethyl carbonate rsc)
C3H40 3
+ (1 x CQ-(O)2) +
(1 x C-(H)3(C» + (1 x C-(H)z(C)z) + (1 x C-(H)z(C)(N»
(1 xN-(Hh(C», CT = 3
Literature - Calculated = Residual
Literature-Calculated =Residual
Sulid phase
AcHo =
- 586.30
0.00
Reference
Reference
Gas phase
l:J.cH· =
-586.30
+
83 CAL
C; =
So =
/lrSo =
l:J.tG"
=
JnKe =
-70.10
95.77
324.18
-71.94
95.65
324.01
1.84
0.12
0.17
90CHNGAD
69STU/WES
69STU/WES
-376.53
40.32
-16.27
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
26. Amines (50) - Continued
TABLE
l-Aminopropane; n-Propyl amine (Continued)
(1 x C-(Hh(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(C)(N» +
(1 x N-(H)2(C», 0' = 3
Literature - Calculated = Residual
Liquid phase
AcHo = -101.47
C; =
162.54
So =
227.44
l:J.fS o =
A.tG°=
InKc =
-103.81
159.91
219.77
-480.77
39.53
-15.95
2.34
2.63
7.67
C3 H9N
C; =
So =
l:J.cso =
l:J.tG°=
InKc =
- 92.00
118.53
363.00
-92.57
118.54
363.17
-473.68
48.66
-19.63
Gas phase
I1f H o =
0.57
-0.01
-0.17
Reference
69WAD
69STU/WES
69STU/WES
=
Liquid phase
A.cHo =
C; =
So =
I1rS° =
l:J.tG°=
InKc =
252.00
-181.00
251.17
316.91
-792.56
55.30
-22.31
0.83
-129.54
190.33
252.15
-584.70
44.79
-18.07
1.84
-2.33
59EVA/FAI
71 KON/WAD
Gas phase
l:J.fHo =
C; =
- 98.80
Liquid phase
A.cHo = - 132.60
C; = 194.00
So =
l-Aminopentane; II-Pentyl amine
(1 X C-(Hh(C» + (3 x C-(Hh(C)2) + (1 x C-(Hh(c) (N» +
(1 x N-(H)2(C». a = 3
Literature - Calculated = Residual
C5H13N
71 KON/WAD
2-Methylpropy. amine; Isobutyl amine
C4H UN
(2 x C-(H)J(C» + (1 x C-(H) (C)J) + (2 x -CHJ coer (tertiary» +
(1 x C-(H)2(C)(N» + (1 x N-(Hh(C»
Literature - Calculated = Residual
Liquid phase
l:J.fHo = -127.70
C; =
188.00
So =
l:J.rso =
l:J.tG° =
InKc =
Reference
-133.83
164.32
441.49
-667.99
65.33
-26.35
c; =
so =
InKc
Literature - Calculated = Residual
Gas phase
A.rHo =
Literature - CaJculated = Residual
l:J.rS° =
AtG° =
l-Aminobutane; II-Butyl amine
C4H u N
(1 x C-(H)J(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(N» +
(1 x N-(H)2(C». a = 3
26. Amines (50) - Continued
l-Aminohexane; n-Hexyl amine
CJluN
(1 x C-(H)3(C»+ (4 x C-(H)2(C)2)+ (1 x C-(H)2(C)(N»+
(1 x N-(H)2(C», u = 3
Reference
90CHNGAD
90CHNGAD
90CHNGAD
983
ArS°
l:J.tG°
InKc
=
=
=
Reference
-99.26
118.57
0.46
69WAD
-134.82
187.35
246.80
-590.05
41.10
-16.58
2.22
6.65
70GOO/MOO
71 KON/WAD
Reference
1,2-Ethanediamine; Ethylenediamine
(2 x C-(H)2(C)(N» + (2 x N-(H)2(C». a = 18
Gas phase
A.fHo =
-113.20
141.43
402.33
-570.84
56.99
-22.99
c; =
So =
l:J.cso =
A.tG°=
InKc =
So
l:J.cSo
l:J.po
InKc
=
=
=
=
Gas phase
A.cHo =
C; =
Liquid phase
l:J.fHO =
C; =
Literature - Calculated = Residual
218.00
-155.27
220.75
284.53
-688.63
50.05
-20.19
So =
A.fSo =
l:J..G 0 =
-2.75
71KON/WAD
InKf
=
-17.60
321.80
-18.10
94.06
309.29
-415.98
105.92
-42.73
0.50
12.51
Reference
69WAD
75MES/FIN
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
984
TABLE
26. Amines (50) - Continued
TABLE
2-Aminopropane; Isopropyl amine
(1 x N-(Hh(C»+ (2x C-(H)3(C»+(1 x C-(H)(C)2(N»
(2 x -CH3 corr (tertiary»
l,2-Ethanediamine; Ethylenediamine (Continued)
(2X C-(H)2(C)(N»+(2xN-(H)2(C», ()' = 18
Literature - Calculated = Residual
26. Amines (50) - Continued
Reference
Literature - Calculated = Residual
+
C3 H,N
Reference
Liquid phase
ArlI° =
c;
=\"
So =
- 63.00
172.59
202.42
AeS° =
AtG°=
InKr =
-60.94
186.02
208.18
-517.08
93.23
-37.61
-2.06
-13.43
-5.76
70GOO/MOO
75MESIFIN
75MESIFIN,
Literature - Calculated = Residual
C3H10Nz
- 53.60
=
-51.02
115.73
- 83.70
c; =
-2.58
!leS° =
!ltG°=
InKe =
-86.49
94.43
2.79
90CHNGAD
-113.90
163.83
218.31
-482.23
29.88
-12.05
1.60
0.02
0.01
9OCHA/GAD
72FIN/MES
72FIN/MES
Reference
Gas phase
c;
!lrHo =
Liquid phase
!leHo =
-112.30
c; =
163.85
So =
218.32
l,2-Propanediamine
(1 x C-(H)2(C)(N» + (2 x N-(Hh(C» + (1 x C-(H)3(C» +
(1 x C-(H)(C)2(N»+ (1 X-CH3 corr (tertiary»
ArlI° =
Gas phase
69WAD
2-Aminobutane; sec-Butyl amine
C..HuN
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)(C)2(N» +
(1 X-CH3 corr (tertiary»+(1 xN-(Hh(C», ()' = 9
Literature - Calculated = Residual
Liquid phase
ArHo =
- 97.80
c;
=
So =
ArSo =
!ltG° =
InKe =
-94.58
220.36
239.10
-622.47
91.01
-36.71
-3.22
70GOO/MOO
c; =
So
c:
-74.00
Liquid phase
ArHo =
120.20
c; =
So =
!llSo =
A,fJ° =
InKr
=
-69.39
138.62
=
-104.90
117.11
351.04
!leS o =
AtG° =
InKf
Literature - Calculated = Residual
Gas phase
A,Ho =
Gas phase
!leHo =
l,2-Butanediamine
C..H 12Nz
(2 x N-(H)2(C» + (1 x C-(H)2(C)(N» + (1 x C-(Hh(C)2) +
(1 x C-(H)3(C» + (1 x C-(H)(C)2(N»
-4.61
Reference
Reference
Liquid phase
!lfH o = -137.49
c; =
SO ==
AeS° ==
AtG°=
JnKe =
-104.86
117.32
342.14
-494.71
42.64
-17.20
-0.04
-0.21
8.90
69WAD
69STU/WES
69STU/WES
-137.45
194.25
250.69
-586.16
37.31
-0.04
59EVAIFAI
-15.05
70GOO/MOO
2-Amino-2-methylpropane; tert-Butyl amine
(3 x C-(H)3(C» + (1 x N-(Hh(C» + (1 x C-(C)3(N» +
(3 X-CH3 corr (quaternary», ()'
81
-118.13
250.78
271.48
-726.41
98.45
-39.71
-2.07
70GOO/MOO
Literature - Calculated = Residual
Reference
121.00
119.96
337.10
69WAD
69STU/WES
69STU/WES
Gl'IS phl'lSe
!lrHo
c;
=
S" =
ArS"=
A"G° =
InKe =
120.92
119.95
317.23
-0.08
0.01
19.87
-519.62
34.00
-13.72
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985
ESTIMATION OF THERMODYNAMIC "ROPERTIES OF ORGANIC COMPOUNDS
TABLE
26. Amines (50) -
TABLE
Continued
2-Amino-2-methylpropaoe; tert-Butyl amine (Continued)
(3 x C-(H)3(C» + (1 x N-(H)2(C» + (1 x C-(C)3(N» +
(3 X-CH3 corr (quaternary», C7 = 81
26. Amines (50) -
Continued
Diethylamine
(2 x C-(H)3(C» + (2 x C-(Hh(c) (N» + (1 x N-(H)(C)2),
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
AEH o =
-150.60
191.71
233.63
AtG°=
InKr =
-150.57
191.69
233.62
-603.23
29.28
-11.81
-0.03
0.02
0.01
=9
Reference
Reference
Liquid phase
AfHo =
C; =
So =
ArSo =
CJluN
C7
67SMI/GOO
72FIN/MES
72FIN/MES
-72.50
103.81
352.21
-73.S7
109.10
354.85
-482.00
70.14
-28.29
1.07
-5.29
-2.64
-103.70
-105.32
193.17
263.45
-573.40
65.64
-26.48
1.62
C; =
So
=
AcS° =,
IltG°=
InKr
=
69WAD
69STUlWES
69STIJ/WES
I jquid pha"e
IlfH o
2-Methyl-l,2-propanediamine
C4Hu N1
(2 x N-(H)2(C» + (1 x C-(Hh(C)(N» + (2 x C-(H)3(C» +
(2 X-CH3 corr (quaternary» + (1 x C-(C)3(N»
So
Reference
=
11,s° =
A1(;o
Literature - Calculated = Residual
=
c; =
=
InKr =
58JAF
Gas phase
ArH° =
C; =
- 90.20
Liquid phase
!1 rHo == -133.90
c;
-83.15
141.25
-7.05
70GOO/MOO
-129.04
-4.86
70GOO/MOO
Literature - Calculated = Residual
~
248.22
So =
254.41
-743.48
92.63
-37.37
A,s°;;;
AtG°=
InKr =
Di-n -propylamine
(2 x C-(H)3(C» + (2 x C-(H)z(C)2) + (2 x C-(H)2(C)(N»+
(1 x N-(H)(C)2), (J = 9
Gas phase
AfHo = -116.10
c; =
So
=
IlrS o =
!1cG°=
inKr =
-114.83
154.88
433.17
-676.30
86.81
-35.02
-1.27
-156.78
254.01
328.21
-781.26
76.15
-30.72
0.67
CJl15N
Reference
69WAD
Dimethylamine
(2xC-(H)J(C»+(1 xN-(H)(Ch), u
=9
Literature - Calculated = Residual
Reference
Liquid phase
ArHo = -156.11
c; =
So
Gas phase
!1 rHo =
C; =
So =
AtG° ;;;
-16.97
63.74
270.33
-293.90
70.66
InKl -
-28.50
-18.50
69.04
272.96
ArSo ;;;
-1.53
5.30
2.63
39AST/EID
69STU/WES
69STUlWES
=
Il,s° =
IlcG°=
InKc
=
71L£B/KAT
Diisopropylamine
(4 X C-(H)3(C» + (2 x C-(H)(Ch(N» +
(4x-CH3 corr (tertiary»+ (1 x N-(H)(C)2)
Liquid phase
l1 rHo =
-43.90
C; =
So =
drS o =
tirO"
~
InKr
=
-43.72
132.33
198.69
-365.54
65.27
-26.33
-0.18
Literature - Calculated = Residual
58JAF
Reference
Gas phase
tir/JO
~
c; =
-144.00
-143.93
-0.07
69WAD
152.44
J. Phys. Chem. Ref. Data, Vol. 22, NO.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
986
TABLE 26. Amines (50) -
Continued
TABLE 26. Amines (50) -
n -Butylisobutylamine
(3 x C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(H)(C)3) +
(2 X-CH3 corr (tertiary» + (2 x C-(Hh(C)(N» +
(1 x N-(H)(C)2)
Diisopropylamine
(4 x C-(H)3( C» + (2 x C-(H) ( C)2(N» +
(4x-CH3 corr (tertiary»+ (1 xN-(H)(Ch)
Literature - Calculated = Residual
Continued
Reference
Literature - Calculated = Residual
Liquid phase
d(Ho =
-178.50
c; =
So =
l1rSo =
I1rG°=
InKr =
-176.96
261.85
325.29
-784.18
56.84
-22.93
-1.54
71LEB/KAT
Gas phase
l1rHo =
- 171.00
c; =
Liquid phase
l1rHo = - 215.90
c;
Di-n -butylamine
(2 x C-(H)3(C»+ (4 x C-(H)2(Ch) + (2 x C-(H)2(C)(N» +
(1 xN-(H)(C)2), (J' = 9
Literature - Calculated = Residual
Gas phase
l1fHo =
-156.61
c; =
So =
!lrSo =
l1rG°=
InKr =
Liquid phase
!lrHo
- 206.00
c; =
So =
l1rS°=
!lrG° =
InKe
=
-156.09
200.66
511.49
-870.60
103.48
-41.74
-208.24
314.85
392.97
-989.12
86.67
-34.96
-0.52
C.H I9 N
=
So =
l1rSo =
l1tf;0=
InKe =
Reference
-162.78
200.69
-8.22
62BED/EDM
-213.52
311.87
387.62
-994.47
82.98
-33.47
-2.38
62BED/EDM
Reference
69WAD
Trimethylamine
(3 X C-(H)3(C» + (1 x N-(Ch) +
(3 x -CH3 corr (quaternary», (J' == 81
Literature - Calculated = Residual
2.24
71LEB/KAT
Diisobutylamine
C.H. 9 N
(4x C-(H)3(C»+ (2x C-(H)(C)3)+ (4 x-CH3 corr (tertiary» +
(2 x C-(H)2(C)(N» + (1 X N-(H)(Ch)
Literature - Calculated == Residual
Gas phase
l1 rHo ==
c; ==
So ==
!leS° ==
l1rG° ==
JnKe =
-23.70
91.76
288.78
Liquid phase
l1fHo =
-45.70
c; =
So
!leS o =
l1rG° =
InKe
=
Reference
-23.96
92.29
283.71
-416.83
100.32
-40.47
0.26
-0.53
5.07
44AST/SAG
44AST/SAG
44AST/SAG
-44.00
135.55
211.28
-489.26
101.87
-41.09
-1.70
58JAF
Reference
Triethylamine
Gas phase
!lrHo = -179.20
c; =
Liquid phase
!ltH° = -218.50
c;
(3 x C-(H)1(C)) + (3 x C-(H),(C)(N)) + (1 x N-(C)1),
-169.47
200.72
-9.73
-218.80
308.89
0.30
Cdl15N
81
71LEB/KAT
Literature - Calculated == Residual
71LEB/KAT
Gas phase
l1 fH o =
c;
=
::\82.17
SO ==
l1rSo ==
!l,<P
loKe ==
-999.82
79.30
-31.99
!leSo =
SO
(J
!lIGD =
lnKe =
-92.80
160.92
405.43
-95.18
160.33
410.49
2.38
0.59
-5JJ6
Reference
69WAD
69STU/WES
69STU/WES
-698.98
113.22
-45.67
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
26. Amines (50) -
Continued
TABLE
Triethylamine (Continued)
(3 x C-(H)J(C» + (3 x C-(H)2(C)(N» + (1 x N-(C)3),
Literature - Calculated = Residual
Liquid phase
~fHo =
-127.70
c; =
so =
=
=
InKf =
~fSo
~tG°
-123.23
226.81
308.42
-801.05
115.60
-46.63
-4.47
C~lsN
(T
= 81
Tri-n -hexylamine
(3 x C-(Hh(C» + (12 x C-(H)2(C)2) + (3 x C-(H)2(C)(N»
(1 x N-(C)J), (T = 81
Literature - Ca1cuJated = Residual
66LEB
Gas phase
fleH" =
c;
=
=
~tGo
=
InK, =
Reference
Liquid phase
~eH" =
- 433.00
c; =
So =
fltS° =
~tG°
InKe
Gas phase
~fHo =
-161.00
c; =
=
=
flpo =
InKf =
So
fltS°
c; =
InK,
-3.93
=
=
-431.99
591.85
696.98
-2048.22
178.69
-72.08
-1.01
=
=
=
=
-200.42
318.07
405.56
-1112.85
131.37
-53.00
Tri-n -octylamine
(3 x C-(H)3(C»
(1 x N-(C)J), 0'
-6.69
66LEB
CZ4H 51N
+ (18 x C-(H)2(Ch) + (3 x C-(Hh(C)(N» +
= 81
66LEB
Gas phase
flfB" =
So
flrS°
fltG"
InKe
Tri-n -butylamine
CIlHz,N
(3 x C-(H)3(C» + (6 x C-(Hh(C)2) + (3 x C-(Hh(C)(N» +
(1 XN-(C)3)
Reference
=
=
=
=
Liquid phase
fleH" = - 585.01
c; =
So =
flrS° =
fltG°=
InKe
Reference
-466.52
572.35
1115.37
-2447.70
263.26
-106.20
c; =
Literature - Calculated = Residual
Reference
69WAD
Literature - Calculated = Residual
Liquid phase
flrH o = - 207.11
flrSo
fltG°
-157.07
229.00
527.97
-990.43
138.23
-55.76
C 1sH3,N
+
-342.74
435.01
880.41
-1864.79
213.25
-86.02
=
flrSo
So
Literature - Calculated = Residual
Continued
Reference
Tri-n -propylamine
C9Hl1N
(3 x C-(H)3(C» + (3 x C-(H)2(C)2) + (3 x C-(H)2(C)(N» +
(1 x N-(Ch), 0' = 81
SO
26. Amines (50) -
987
=
-586.37
774.37
891.26
-2671.81
210.23
-84.81
1.36
66LEB
Gas phase
~J/"
c;
=
-218.96
297.67
=
Tri-n -nonylamine
Liquid phase
~fHo
=
So
=
=
c; =
~eSo
flrG°=
InK, =
- 281.60
C27Hs7N
(3 x C-(H)J(C» + (21 x C-(H)2(Ch) + (3 x C-(H)2(C)(N» +
(1 x N-(C)3), (T = 81
-277.61
409.33
502.70
-1424.64
147.15
-59.36
-3.99
66LEB
Literature - Calculated = Residual
Gas phase
fleBo =
-528.41
=
flrSo =
fltG o =
InKe =
1232.85
-2739.15
288.27
-lHi.29
c; =
So
Reference
641.02
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
988
TABLE
26. Amines (50) -
Continued
TABLE
Tri-n -nonylamine (Continued)
Cz,Hs,N
(3 x C-(H)J(C»+ (21 x C-(Hh(C)2) + (3 x C-(H)2(C)(N» +
(1 x N-(C)3)' (1 = 81
Literature - Calculated = Residual
Liquid p~il~e
AJfO =
-661.62
c;
=
So =
ArSo =
AtG°=
loKf =
-663.56
865.63
988.40
-2983.60
226.00
-91.17
1.94
=
So
AlSO
=
Reference
AtG°=
InKI =
Liquid phase
ArHo =
- 738.02
c; =
So =
AfSo =
AtG°=
InKf :::
-740.75
956.89
1085.54
-3295.40
241.77
-97.53
Solid phase
AcHo =
140.70
C;
66LEB
77.00
=
Liquid phase
AfHo =
45.80
C;
=
56TAV/LAM
Reference
Gas phase
ArHo =
0.37
C3 H,N
Reference
76.44
76.02
0.56
71 GOO/MOO
45.80
123.18
0.00
11 GOO/MOO
Literature - Calculated = Residual
C; =
326.40
-0.02
Cyclobutylamine
(3 x C-(Hh(Ch) + (1 x C-(H)(C)2(N» + (1 x N-(H)2(C» +
(1 x Cyclobutane rsc)
Literature - Calculated =Residual
326.77
140.72
Cyclopropylamine
(2 x C-(H)2(Ch) + (1 x C-(H)(Ch(N» + (1 x N-(H)2(C» +
(1 x Cyclopropane rsc)
Triphenylamine
(15 x Cu-{H)(CB)2) + (3 x CB-(N» + (1 x N-(CB)3)
Gas phase
AcHo :::
213.61
455.98
=
Gas phase
AfHo =
2.73
Reference
322.15
Literature - Calculated = Residual
-590.30
709.69
1350.33
-3030.60
313.27
-126.37
=
Gas phase
AfHo =
c;
Literature - Calculated = Residual
c;
Literature - Calculated = Residual
Liquid phase
AfHo =
Tri-n -decylamine
CJl63N
(3 x C....(H)J(C» + (24 x C-(Hh(C)2) + (3 x C-(Hh(C)(N» +
(1 x N-(C)3), (1 = 81
Gas phase
ArHo =
Cz1HuN
Tribenzylamine
(15 x CB-(H)(CBh) + (3 x CB-(C)(CBh) + (3 x C-(Hh(CB)(N» +
(1 XN-(C)3)
Reference
66LEB
26. Amines (50) - Continued
C..H,N
Reference
41.20
51.55
92.30
10.35
75GOO/MES
5.60
15.13
171.45
200.33
-505.95
165.98
-66.95
-9.53
75 GO O/MES
78STE
Liquid phase
AfH o =
c;
Liquid phase
ArH° =
247.72
248.70
-0.98
78STE
Solid phase
AfHo =
234.72
C; =
301.70
234.70
301.95
0.02
-0.25
78STE
78STE
=
So
ASo ==
AtG° =
InKf ==
J. PhY8. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
26. Amines (SO) -
Continued
TABLE
Cyc10pentylamine
CsHuN
(4x C-(H)z(C)z) + (1 xC-(H)(C)z(N»+(1 xN-(H)z(C»+
(1 x Cyclapentane (sub) rsc)
Literature - Calculated = Residual
Gas phase
afHo =
-54.90
c; =
Liquid phase
-95.10
afHo =
c; = 181.21
So =
241.04
IltS O =
a,G° =
InKf =
-60.42
106.66
5.52
-93.65
189.23
237.88
-604.71
86.64
-34.95
-1.45
-8.02
3.16
Literature - Calculated = Residual
CJl13N
c;
Gas phase
AfHo =
c;
Reference
56.40
55.83
136.74
0.57
90CHAIGAD
-6.30
211.29
-2.05
218.41
226.56
-496.94
146.11
-58.94
-4.25
90CHNGAD
-7.12
1881 REI
=
AfHo =
c;
=
So =
IltS°=
atG°=
InKf =
3-Methylaniline
C7H9N
(4 x CS-(H)(CB)2) + (1 x Cs-(C)(CB )2) + (1 x Ca-(N)(CB )2) +
(1 x N-(H)z(C B» + (1 x C-(H)3(C» + (1 x meta carr)
Reference
Literature - Calculated = Residual
Reference
54.60
Gas phase
Gas phase
=
=
Literature - Calculated = Residual
Liquid phase
75GOO/MES
81FIN/MES
81FIN/MES
Cyc10hexylamine
(5 x C-(H)2(C)2) + (1 x C-(H)(C)2(N» + (1 x N-(Hh(C» +
(1 x Cyclahexane (sub) rsc)
~fHo
Continued
2-Methylaniline
C,H9N
(4 x CB-(H)(CB)z) + (1 x C s -(C)(CS)2) + (1 x C B-(N)(CB)2) +
(1 xN-(H)2(CB»+ (1 X C-(H)3(C»+ (1 xortho carr)
Reference
75 GOO/MES
26. Amines (50) -
989
-104.90
Liquid phase
A.rRo::::
-147.70
c; =
So ::::
afS o ::::
A.lr°=
InKe =
-100.99
134.60
-3.91
79STE
-145.03
216.76
238.71
-740.19
75.66
-30.52
-2.67
79STE
Benzenamine; Aniline
(5 x Ca-(H)(CB)2) + (1 x N-(H)2(CB» + (1 x CB-(N)(Cs)z),
[jter~tt1re -
C.alclIl::tteci
C1
lleHo
=
c; =
Liquid phase
AfRo::::
-R.l0
C; = 216.73
So =
ArSo ::::
Atl;o ::::
InK! =
C,H,N
2
= Rf'Jdcil1111
53.94
131.05
0.66
90CHNGAD
-5.~1
-2.79
1.82
90CHAfGAD
34KOUUDO
214.91
226.56
-496.94
142.85
-57.63
4.Methylaniline
(4 x C s -(H)(Ca)2) + (1 x Ca-(C)(CB)z) + (1 X C-(H)3(C»
(1 x CB-(N)(CB)z) + (1 x N-(H)z(CB»
C7H9 N
+
Literature - Calculated = Residual
Reference
55.30
90CHNGAD
Gas phase
Apo=
87.46
87.00
c;
108.41
319.16
108.47
319.16
-268.03
166.91
-67.33
=
So
fltS° =
ArGO ~
InKf =
0.46
-0.06
0.00
90CHAfGAD
69STU/WES
69STU/WES
=
c; =
So =
ArS° "'"
Af(;o ::::
InKf =
fleHo ::::
c; =
Il[H o
=
c;
=
So _
31.63
191.92
189.55
31.30
191.01
191.63
-395.56
149.24
54.57
130.34
0.73
Liquid phase
Liquid phase
AfHo
Gas phase
0.33
0.91
-2.08
9OCHA/GAD
90CHNGAD
~HA/GAD
AcS° =
fllG o =
InKf ::::
-5.31
214.91
226.56
-496.94
142.85
-57.63
-60.20
J. Phya. Chem. Ref. Data, Vol. 22, NO.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
990
TABLE 26. Arnines (50) -
Continued
TABLE
N-Methylaniline
C 7H,N
(5 x Cr(H)(CB)2) + (1 x C-(H)3(C»+ (1 x N-(H)(C)(CB» +
(1 x Cs-{N)(CB)2)
Literature - Calculated = Residual
26. Amines (50) -
Continued
N,N·Dimethylaniline (Continued)
CaHllN
(5 x C B-(H)(CO)2) + (1 x CIrlN)(CBh) + (1 x N-(Ch(CB» +
(2 x C-(H)3(C» + (2 x -CH3 corr (quaternary»
Reference
Literature - Calculated = Residual
Reference
47.70
212.00
0.00
82FUR/SAK
-0.13
34KOUUDO
Liquid phase
Gas phase
ArlfO =
AfHo =
84.49
c;
=
47.70
212.13
Liquid phase
ArHo =
C;
=
230.10
20.94
230.10
0.00
36KURNOS
Benzylamine
(1 x N-(H)2(C» + (5 x Cs-{H)(CBh) + (1 x CB-(C)(CBh) +
(1 x C-(H)2(CB)(N»
N·Ethylaniline
CsHuN
(5 x Cr(H)(CBh) + (1 x CB-(N)(CU)2) + (1 x N-(H)(C)(CB» +
(1 x C-(H)2(C)(N» + (1 x C-(H)3(C»
C7H9N
Literature - Calculated = Residual
Reference
Gas phase
Literature - Calculated = Residual
Reference
Gas phase
Ap o =
I1cHo
=
56.32
56.19
0.13
52VRI/HIL
4.02
-9.86
260.52
13.88
52VRI/HIL
Liquid phase
87.80
87.80
0.00
77CAR/LAY
Liquid phase
4(H o =
34.20
=
207.19
34.20
205.88
0.00
1.31
75NIC/WAD
C;
=
c; =
I1cHo
77CARJLAY
N·Phenylaniline
C l lH ll N
(10 x C B-(H)(CO)2) + (2 x Cr(N)(CBh) + (1 x N-(H)(CO)2)
Literature - Calculated
Z-Phenylethylamine
CaHuN
(1 x N-(H)2(C» + (1 x C-(H)2(C)(N» + (1 x C-{H)2(C")(CB» +
(1 x C o-(C)(CO)2) + (5 x Co-(H)(CU)2)
Reference
Gas phase
I1rHo
Literature - Calculated = Residual
=Residual
=
219.30
219.05
0.25
53AIH
Reference
Liquid phase
AcHo ==
Gas phase
=
c; =
ArHo
135.10
62.30
1.50.44
Solid phase
AeHo ==
C; ==
Liquid phase
4fH'"
=
=
=
4.68
239.41
276.34
-583.47
178.64
InKf =
-72.06
C;
So
AIS
Q
AP
Q
=
=
239.24
-0.17
130.00
130.20
223.30
-0.20
55MED
75NIC/WAD
N·MethyJ·N-phenylaniJine
(10 x Co-(H)(CB)2) +(2 x C O-(N)(CB)2) + (1 x C-(H)3(C»
(1 x N-(C)(CU)2)
Literature - Calculated = Residual
N,N·Dimethylaniline
CsHuN
(5 X C B-(H)(CO)2) + (1 x Co-(N)(Cuh) + (1 x N-(C)2(CB » +
(2 x C-(H)3(C» + (2 X -CH3 corr (quaternary»
Literature - Calculated = Residual
+
CuHuN
Reference
Gas phase
I1 rH o ==
213.68
Reference
Liquid phase
ArHo
Gas phase
il.rHo =
C;
100.50
100.51
-0.01
==
120.50
301.25
134.37
301.27
-13.87
-0.02
56TAV/LAM
82FUR/SAK
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ESTIMATION OF THERMODYNAMIC PROPERT~ES OF ORGANIC COMPOUNDS
TABLE
26. Amines (50) - Continued
TABLE
1,l-Benzenediamine
C~SNl
(4 x CB-(H)(CB)2) + (2 x CB-(N)(CBh) + (2 x N-(Hh(CB» +
(1 XNHrNHz ortho eorr)
26. Arnines (50) - Continued
1,4-Benzenediamine
(4 x C..(H)(Cs)z) + (2 x CB-(N)(CB)2) + (2 x N-(H)2(CB»
Literature
Literature - Calculated =Residual
Gas phase
!lrHo =
C; =
Reference
91.14
135.28
C; =
91.14
135.28
=
Calculated - Rcsidual
CJfSN2
Reference
Gas phase
~fHo
991
Liquid phase
~fHo
Liquid phase
=
C; =
s .. =
!lfS o =
~~o =
InKr =
Solid phase
!leRo =
C; =
So =
ArSo =
C;
13.64
245.94
~fHo
A~o=
0.28
73KUNIKAR
=
C; =
So =
Ar,S° =
A~o=
InK!
Reference
135.28
Liquid phase
AfRo =
-7.80
159.60
-7.58
158.52
155.86
-592.36
169.03
-68.19
98.36
315.87
C; =
13.64
245.94
210.04
-538.18
174.10
-70.23
=
C; =
73KUN/KAR
185.56
IH9.15
Lp
91.14
A~o=
Solid phase
AfRo =
3.98
Literature - Calculated = Residual
LiqUid phase
InK!
2.42
158.52
155.86
-592.36
179.03
-72.22
4-Am inobi phenyl
CuHu N
(1 x N-(H)2(CB» + (1 x CB-(N)(CB)2)+ (9 x CB-(H)(CB)2)
+ (2 x CB-(CB)3)
Gas phase
ArRo =
tJ.rHu
=
=
6.40
Reference
Gas phase
So
AfSo
Solid phase
ArRo
Cop
So =
ArS° =
InKr
Literature - Calculated =Residual
c;
174.10
-70.23
A~o=
C6 H aN 2
Itl-Benzenediamine
(4 x Ca-(H)(CB)2) + (2 x Cs-{N)(CBh) + (2 x N-(Hh(C B»+
(1 x NHrNHz meta corr)
=
-.538.18
-71.01
InKe
AfHo
=
At.G° =
InK! =
fl.rS"
-538.18
174.10
-70.23
-0.58
158.52
155.86
-592.36
176.03
13.64
245.94
210.04
so =
210.04
-0.30
=
Solid phase
AfH o =
C; =
so =
-0.22
1.08
73KUNIKAR
84RAB/KAR
AcSo =
At.G° =
InKf
81.00
80.98
216.73
225.18
-657.59
277.04
-111.76
0.02
35BRU
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992
E. S. DOMALSKI AND E. D. HEARING
TABLE
27. Imines (2)
TABLE
N-(l-MethylpropyJidene)butylamine;
CaHJ7N
N-Butylisobutyleneimine
(3 x C-(H)3(C» + (2 x C--(Hh(C)Z) + (1 x C--(H)2(C)(N» +
(1 x Nr(C» + (1 x Co(H)(C» + (1 x C-(H)(C)2(Cd » +
(2X-CH3 corr (tertiary»
Literature - Calculated = Residual
Gas phase
&rH O =
-129.74
N-(Phenylmethylene)benzenirnine;
Benzylideneaniline
(10 x CB-(H)(CB)2) + (1 x Co-{N»
(1 x Co-(H)(CB» + (1 x NrlCB»
Ethanenitrile; Acetonitrile
(1 x C--(H)3(CN), Acetonitrile), u
-3.06
Literature - Calculated = Residual
Reference
74.04
52.22
243.47
74.04
52.22
243.47
-59.62
91.82
-37.04
0.00
0.00
0.00
83AN/MAN
69STUIWES
69STU/WES
40.56
91.46
149.62
-153.47
86.32
-34.82
0.00
0.00
0.00
83AN/MAN
65PUT/MCE
65PUT/MCE
62BED/EDM
C 13H •• N
+ (1 x CIr(~)(CB)z) +
Liquid phase
!J.rHo ==
40.56
c; ==
91.46
So ==
149.62
IltS° =
!J.tG°==
lnKr
Literature - Calculated = Residual
=3
Gas phase
ArHo ==
c; ==
So ==
&tS° ==
IltG°==
InKr ==
~84.71
Liquid Phase
&r/fO = -132.80
Gas phase
!J.{Ho ==
c; ==
Reference
28. Nitriles (27)
=
Reference
Propanenitrile; Propionitrile
(1 x C-(H)3(C» + (1 x C--(H)2(C)(CN», u == 3
253.60
Liquid Phase
IlcHo =
258.25
194.90
48CONSUT
Gas phase
Il{Ho =
c; ==
So ~
178.90
302.68
c;
=
S"
=
304.93
IlrSo =
&"G0 =
InKf =
-583.58
352.89
-142.36
Solid phase
IlfHo =
167.80
-4.65
169.85
Literature - Calculated == Residual
Reference
51.50
73.05
70HOW/WAD
69STU/WES
286.60
&fSO ==
&"G0=
InKr =
-2.05
48CONSUT
52.26
73.59
-0.76
-0.54
285.44
1.16
69STU/WES
-2.96
0.01
0.01
62WEBIKIL
62WEB/KIL
-153.96
98.16
-39.60
Liquid phase
IlcHe ==
15.50
119.50
c; ==
So
189.33
IlrSo ==
Il,o° ==
18.46
119.49
189.32
-250.08
93.02
71HAUBAL
-37.52
JnK, -
Butanenitrilc; Butyronitrile
(1 X C-(H)3(C»
C ..1I7N
-+ (1 x C--(H)z(C)z) + (1 x C-(H)z(C)(CN», u
Literature - Calculated =Residual
Gas phase
ArHo ==
c;
==
So ==
IlrS° ==
IltG°:::
InKr :::
33.60
31.63
97.03
96.48
325.43
324.60
-251.11
106.50
-42.96
1.97
0."
0.83
= 3
Reference
70HOW/WAD
69STUIWBS
69STU/WES
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 28. Nitriles (27) - Continued
TABLE 28. Nitrites (27) - Continued
Butaneoitrile; Butyrooitrile (Cootinued)
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(C)(CN»,
Literature - Calculated = Residual
993
(J'
C..H7N
= 3
Octaoeoitrile; Capryooitrile
CaHlsN
(1 x C-(H)3(C» + (5 x C-(H)2(Ch) + (1 x C-(Hh(C)(CN», (J' == 3
Reference
Literature - Calculated == Residual
Reference
Liquid phase
AtH°
c;
so
=
-5.82
=
=
ArS° =
ArGo =
InKf =
-7.27
149.91
221.70
-354.01
98.28
-39.64
1.45
59EVNSKI
Gas phase
ArHo =
- 50.60
c;
=
So =
ArS°
=
A,G°=
InKr =
Peotaoeoitrile; Valerooitrile
(1 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(CN»,
Literature - Calculated = Residual
(J'
CSH9N
= 3
Reference
Liquid phase
IlrHo =
-107.40
c;
=
SO =
ArS°
Gas phase
ArHo =
10.50
c; =
So
=
Il.o° =
InKf =
=
AfSo =
ArGo =
InKe =
11.00
119.37
363.76
-348.26
114.83
-46.32
-0.50
-50.89
188.04
481.24
-639.72
139.84
-56.41
0.29
77STR/SUN
-110.19
271.59
351.22
-769.73
119.31
-48.13
2.79
77STR/SUN
70HOW/WAD
Decaoenitrile; Caprioitrile
C1eHl,N
(1 x C-(H)3(C» + (7 x C-(Hh(Ch) + (1 x C-(H)2(C)(CN», (J' == 3
Literature - Calculated = Residual
Liquid phase
AfHo =
- 33.10
c; =
So =
AcS°=
A,G°=
InKe =
-33.00
180.33
254.08
-457.94
103.53
-41.77
-0.10
69KON/PRO
So =
-31.00
So =
AfSo
ArGO =
InK, =
Liquid phase
AJlo =
- 82.89
=
So =
ArSo =
A,G° =
JnKc =
c;
Liquid phase
ArHo =
- 158.40
c;
=
So =
-161.65
332.43
415.98
ArS° =
-977.59
Apo:::
InKf
Gas phase
-30.26
165.15
442.08
-542.57
131.51
-53.05
-84.46
241.17
318.84
-665.80
114.05
-46.01
-0.74
0.55
77STR/SUN
3.25
77STR/SUN
-834.02
156.51
-63.14
ArGo =
JnKr =
Reference
-92.15
233.82
559.56
ArSo
Literature - Calculated == Residual
c; =
- 91.60
c; =
C7H13N
Heptanenitrile; Eoaothooitrile
(1 x C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)z(C)(CN», a = 3
AJlo =
Gas phase
ArHo =
129.82
-52.37
73LEBIKAT
Uodecaoeoitrile; Uodecylnitrile
(1 x C-(Hh(C»
1.57
Reference
73LEBIKAT
CuHuN
+ (8 x C-(Hh(Ch) + (1 x C-(Hh(C)(CN», 0' == 3
Literature - Calculated =Residual
Reference
113.40
77STR/SUN
Gas phase
ArHo
c;
So
ArS°
=
=
A.o°=
InKr
=
-112.78
-0.62
256.71
598.72
-931.17
164.85
-66~50
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
994
TABLE 28. Nitrites (27) - Continued
TABLE 28. Nitrites (27) - Continued
UndecanenitriJe; Undecylnitrile (Continued)
CuH21N
(lXC-(H)J(C»+(8xC-(H)2(C)2)+(lXC-(Hh(C)(CN», a "'" 3
Literature - Calculated =Residual
Liquid phase
l1iHo = \, -:-184.50
c; =
so =
2.88
Reference
77STR/SUN
-1081.53
135.08
-54.49
=
Gas phase
I1rHo =
so
Tetradecanenitrilej Myristonitrile
C...H27N
(1 x C-(H)3(C» + (11 x C-(Hh(Ch) + (1 x C-(Hh(C)(CN», CJ' = 3
SO =
I1fSo =
ArGO
-0.13
-174.67
325.38
716.20
-1222.62
~
189.86
In/(r =
-76.59
73KON
140.71
0.00
86.85
=
=
100.72
141.50
-0.01
69KON/PRO
204.60
-240.54
172.44
-69.56
=
Reference
Gas phase
174.80
140.71
I1rS° =
11,0 0 =
InKr
l.iterature - C..alculaten = Re)iinna'
=
c; =
Reference
Liquid phase
I1rHo =
100.71
c;
I1 rH o
Literature - Calculated = Residual
c; =
448.36
I1rSo =
11tf;°=
InKr
-187.38
362.85
tro.ns·l·Butenenitrile
(1 x C-(H)3(C» + (1 x Cr(H)(C» + (1 x Ca(H)(CN»
77STR/SUN
cis ·l-Butenenitrile
(1 x C-(H)3(C» + (1 x Ca(H)(C» + (1 x Ca(H)(CN» +
(1 x cis (unsat) carr)
Literature - Calculated == Residual
C..H,N
Reference
Gas phase
I1 rHo
c;
Liquid phase
=
c; =
l1eHo
-260.10
S" =
I1rSo =
11tf;°=
InKc =
4.47
-264.57
454.11
545.50
-1393.32
150.85
-60.85
=
134.10
I1 rH" =
95.10
c; =
So =
I1rS o =
So =
~rS"
11t.G°=
InKr =
172.97
63.76
273.93
Reference
10.71
0.42
1.38
c; =
SO =
I1f S o =
11t.G°
InKr
=
150.21
108.80
178.91
-34.90
Gas phast:
183.37
-73.97
I1rH"
139.03
108.79
178.91
-129.92
177.76
-71.71
69KON/PRO
177.71
-71.69
2.Methylpropanenitrile; Isobutryonitrile
(2 x C-(H)3(C» + (1 x C-(H)(C)2(CN» +
(2 x -CH3 corr (tertiary»
72FIN/MES
72FIN/MES
72FIN/MES
c;
Liquid phase
I1 rH o =
-10.89
= 1
Gas phase
183.68
64.18
275.31
105.99
141.50
204.60
-240.54
C3 H3 N
CJ'
Literature - Calculated;:: Residual
c; =
73KON
Liquid phase
JnKe =
I1rH o =
-11.46
77STR/SUN
AIG" -
Propenenitrile; Acrylonitrile
(1 x Ca (H)2) + (1 x Ca(H)(CN»,
145.56
78.82
=
11.18
0.01
0.00
72FIN/MES
72FIN/MES
72FIN/MES
=
C..H,N
Literature - Calculated = Residual
Reference
23.30
=
Liquid phase
-13.80
I1rH" =
c; =
156.06
24.46
96.40
1.16
70HOW/WAD
-18.08
156.05
4.28
0.01
71HAI../BAL
71HAl.)BAL
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995
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE
28. Nitriles (27) - Continued
trans -2-Pentenenitrile
(I x C-(Hh(C» + (1 x C-(H)Z(C)(Cd» + (1 x Ca(H)(C» +
CsH,N
(1 x Ca(H)(CN»
Literature - Calculated == Residual
-0.04
119.83
107.48
Reference
74.89
-0.10
74.99
170.79
236.27
-345.18
177.90
-71.77
=
73KON
dfHo
182.80
182.80
0.00
82FUClHAL
69KON/PRO
Liquid phase
140.80
dfHo ==
115.40
C; ==
140.80
115.40
0.00
0.00
71HAUBAL
71HAUBAL
Cydobutanenitrile
(3 x C-(H)z(C)z) + (1 x C-(H)(C)z(CN» +
(1 x cyclobutanenitrile rsc)
trans-3.Pentenenitrile
Literature - Calculated == Residual
Reference
143.00
143.00
0.00
71HAI./BAL
Liquid phase
dfHo =
103.00
c; =
146.00
103.00
146.00
0.00
0.00
71HAUBAL
71HAllBAL
CsH,N
(1')( C-(H)3(C»+ (2 ')( C.r-(H)(C»
+ (1')( C-(H):-:(Cd)(CN»
Literature - Calculated == Residual
Gas phase
dfH o =
Literature - Calculated = Residual
Gas pha§e
119.79
Liquid phase
I1fH o ==
c; =
So ==
I1ISo =
I1rG°=
InKr =
Continued
Cyclopropanenitrile
(2 x C-(H)2(C)Z) + (1 x C-(H)(C)z(CN» +
(1 x cyclopropanenitrile rsc)
Reference
Gas phage
I1fHo ==
c; =
28. Nitriles (27) -
125.69
125.69
0.00
80.88
80.89
-0.01
Reference
73KON
Gas phase
dfHo =
Liquid phase
dr/fO =
69KON/PRO
Cyclopentanenitrile
(4')( C-(H)z(C)z)+ (1 x C-(H)(C)z(CN» +
(1 x cyclopentanenitrile rsc)
2,2.DimethyJpropanenitriJe
(3 X C-(H}3(C}} + (1 x C-(C}3(CN)} +
(3 x-CH, corr (quaternary»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
dfHo ==
-2.50
Liquid phase
dfH o =
-39.80
C;
=
so =
dfS o =
drG°
InKr =
179.37
2~2JlO
-2.50
0.00
0.00
Reference
70HOW/wAD
-39.80
179.35
0.02
71HAUBAL
67WES/RIB
2~lJ:)g
n~01
mWFS/RIB
-480.03
103.32
-41.68
Gas phase
drHo ==
Reference
41.80
41.80
0.00
71HAUBAL
Uquid phase
deHo ==
0.70
c; ==
167.50
0.70
167.50
0.00
0.00
71HAUBAL
71HAUBAL
Cyclohexanenitrile
(5 x C-(H)z(C)2) + (1 x C-(H)(C)2(CN»
(1 x cyclohexanenitrjJe rsc)
+
Literature - Calculated - Residual
Reference
4.80
4.80
0.00
71HAl1BAL
Liquid phase
deHo =
-47.20
C; =
177.90
-47.20
177.90
0.00
0.00
71HAlJBAL
71HAL/BAL
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
996
TABLE
28. Nitriles (27) - Continued
Benzonitrile
(5 X CB-(H)(CB )2) + (1 x CB-(CN)(CB )2),
0'
c; =
SO =
/ltS° =
/ltG°=
InKr ==
218.82
109.08
321.04
Liquid phase
4tH'" =
163.18
C; = 165.20
So =
209.10
/lrSo =
i1"G"=
InKr
=
220.05
109.14
321.04
-141.32
262.18
-105.76
-1.23
-0.06
0.00
Reference
59EVNSKI
69STUlWES
69STUlWES
163.18
0.00
,S9EVA/SKI
165.20
209.10
-253.26
0.00
0.00
84LEB/BYK
84LEB/BYK
Literature - Calculated = Residual
Gas phase
/leBo =
C; =
Liquid phase
/leBO =
C; =
186.26
SO =
239.45
/ltS° =
Af3"=
InKr =
c; =
So =
/ltS° =
/llr
1.Butyne-l,4-dinitrile
(2 x Ct-(CN»
Reference
168.41
118.61
Solid phase
/leHo ==
102.90
238.69
-96.29
=
InKe ==
Literature - Calculated = Residual
27. Nitriles (27) - Continued
1,S-Pentanedinitrile; Glutaronitrile
(1 x C-(H)2(C)2) + (2 x C-(H)2(C)(CN»
=2
Literature - Calculated = Residual
Gas phase
/lfHo ;;,;
TABLE
106.41
196.44
244.42
-367.49
-10.18
-4.97
65CLE/WUL
65CLE!WUL
-7.39
1889BER/PE
US.98
-87.12
110.29
167.52
215.31
-396.60
228.54
-92.19
Reference
C,~Nz
2,2.Dimethylpropane--l,J..dillitriJe
Gas phase
/lrH° ==
529.28
529.20
0.08
(2 x C-(H)3(C» + (1 x C-(C)2(CN)z) +
(2X-CH3 corr (quaternary»
57SAG
Literature-Calculated = Residual
Liquid phase
/lfHo =
500.41
500.40
0.01
Reference
63ARM/MAR
Solid phase
C.H.N;&
1,4-Butanedinitrile; Succinonitrile
(2 x C-(H)2(C)(CN»
Literature - Calculated = Residual
C;
=
So
/ltS°
=
=
179.49
187.95
179.50
187.95
-423.96
-0.01
0.00
Reference
1,6-Hexanedinitrile; Adiponitrile
(2 x C-(H)2(C)2) + (2 x C-(H)2(C)(CN»
Gas phase
/leHo =
c; =
209.70
Liquid phase
/leHo =
c;
=
So =
!irSo =
/l"G0=
InKe =
Solid phase
/lrHo =
139.70
145.60
c; =
So =
191.59
A.eSo =
/l"G0 =
InKf =
189.04
95.72
20.66
c;
132.14
166.02
212.04
-263.56
210.72
-85.00
149.50
=
Liquid phase
/lrHo =
85.10
C;
=
So =
0.00
0.00
-0.71
71RAP/WES
63WUllWES
63WUL/WES
CtHaNz
Literature - Calculated == Residual
71RAPlWES
Gas phase
/lfHo =
139.70
145.60
192.30
-283.30
224.17
-90.43
67RIB/WES
67RIB/WES
/lrSo
/l,G0
InKf
=
Reference
147.78
141.50
1.72
73LEB/KAT
80.68
226.86
276.80
-471.42
221.24
-89.24
4.42
73LEB/KAT
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 28. Nitriles (27) -
TABLE 29. Hydrazines (6)
Continued
HydraziDe
(2 x N-(H)2(N»,
1,4-Benzodinitrile; 1,4-DicyaDobenzene
(4 x CB-(H)(CB)2) + (2 x Cs-{CN)(CB)2)
Gas phase
Al/o =
c;
Literature - Calculated = Residual
Reference
358.30
92ACRlIUC
=:
357.24
136.62
1.06
Liquid phase
air
c;
==
==
SO ==
Ar,S° ==
/l,G0 ==
InKf ==
Solid phase
268.50
/lIfO ==
So ==
AcSo ==
/l,G0==
InKf ==
277.40
194.32
244.98
-253.58
353.01
-142.40
Gas phase
dfRo =
c; =
SO =
drS° =
/ltG°=
InKf ==
{J'
2
Literature - Calculated =Residual
Reference
95.19
52.71
238.36
95.40
52.72
238.60
-214.05
159.22
-64.23
- 0.21
- 0.01
- 0.24
49SCO/OLI
49SCOIOLI
49SCO/OLI
50.42
98.83
121.21
50.60
98.82
121.16
-331.48
149.43
-60.28
-0.18
0.01
0.05
39HUG/COR
49SCO/OLI
49SCOIOLI
Liquid phase
/lrHo ==
c;
=
So =
d,s° ==
A1Go ==
268.52
191.90
-306.66
359.95
-145.20
997
-0.02
92ACRJTl]C
lnKf =
Methylhydrazine
(1 X C-(H)J(N» + (1
C~2
x N-(H)(C)(N» + (1 X N-(Hh(N»
Literature - Calculated = Residual
Gas phase
deRo =
94.60
Liquid phase
/lrRo =
54.20
134.93
c; ==
So =
165.94
/l,s0
/l"G0
=
InKf
=
=:
94.60
0.00
51ASTIFIN
52.69
134.93
165.93
-423.02
178.81
-72.13
1.51
0.00
0.01
51ASTJROC
51AST/FIN
51AST/FIN
l,l-Dimethylhydrazine
(2 x C-(H)3(N» + (1 x N-(C)z(N»
Gas phase
/leHo ==
Reference
+ (1 x N-(H)z(N»
CJ HsN2
Literature - Calculated = Residual
Reference
83.89
83.89
0.00
53AST/WOO
Liquid phase
dfHo ::::
49.30
49.08
0.22
6ODON/SHO
=:
164.05
164.04
0.01
=:
200.25
200.24
-525.02
205.62
-82.94
0.01
53AST/WOO
53AST/WOO
c;
So
/lrS°
=:
1l.,G0=:
InK( =:
J. Phys.Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
998
TABLE
29. Hydrazines (6) -
Continued
Literature - Calculated = Residual
92.01
Liquid phase
4t/fD =
52.70
c; =
SD =
-1.79
51AST/JAN
54.78
-2.08
52AST/ROC
171.04
210.70
-514.56
Il.tG°=
InKr =
-83.99
D
Literature - Calculated = Residual
Reference
134.47
76ROS
Reference
93.80
=
4tS
30. Diazenes (14)
Dimethyldiazene; Azomethane
(2 x C-(H)3(NA» + (2 xNA-(C»
1,2-Dimethylhydrazine
(2 x C-(Hh(N» + (2 x N-(H)(C)(N»
Gas ph~,
4(HD =
TABLE
Gas phase
A(Ho =
134.48
-0.01
Methylethyldiazene; Methyl azoethane
(1 xC-(H)3(C»+(1 x C-(H)z(C)(NA»+(2xNA-(C» +
(1 x C-(H)3(NA»
208.20
Litea atUl e - Calculated =
Gas phase
ArH" =
113.8j
113.78
Re~jduClI
0.07
76ROS
Phenylhydrazine
C,"sN1
(5 x CB-(H)(CB)2) + (1 x CB-(N)(CBh) + (1 x N-(H)(CB)(N» +
(1 x N-(Hh(N»
Literature - Calculated = Residual
Reference
Diethyldiazene; Azoethane
(2 x C-(H)3(C» + (2 x C-(H)2(C)(NA» + (2 xNA-(C»
Literature - Calculated = Residual
Gas phase
4(H o =
202.90
202.95
-0.05
72LEB/KAT
Gas phase
4rHo =
Liquid phase
4 fH o =
141.00
Solid phase
4 fH o =
124.60
141.00
0.00
Reference
93.26
93.08
0.18
76ROS
72LEB/KAT
Di-n -propyldiazene; Azopropane
C,"1"N1
(2 x C-(H)3( C» + (2 X C-(H)2(Ch) + (2 x C-(H)2(C)(NA» +
128.27
-3.67
lILOU/DUP
(2xNA -(C»
Literature - Calculated = Residual
1,2-Diphenylhydrazine; Hydrazobenzene
CuHuN1
(10 x Co-(H)(CB)2) + (2 x Co-(N)(CB)2) + (2 x N-(H)(CB)(N»
Literature - Calculated = Residual
Gas phase
4 fHo =
310.50
Liquid phase
4fHo =
231.40
Solid phase
A(Ho =
221.30
218.60
Gas phase
4(H o =
Reference
51.34
51.82
-0.48
76ENG/MEL
Liquid phase
4 fH o
11.50
11.62
-0.12
76ENG/MEL
Reference
Methyl-n -butyldiazene
C5HUNz
(1 x C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(H)2(C)(NA» +
(2 XNA-(C» + (1 x C-(H)3(NA»
Literature - Calculated =Residual
2.70
Reference
51COUGIL
Gas phase
Il rH o =
78.90
72.52
6.38
78ENG/MON
42.50
37.32
5.18
78ENG/MON
Liquid phase
IlrH o
=
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
30. Diazenes (14) - Continued
Diisopropyldiazene; Azoisopropane
(4 x C-(H)3(C» + (4 x -CH3 corr (tertiary»
(2 x C-(H)(Ch(NA» + (2 xNA-(C»
TABLE
30. Diaz-enes (14) - Continued
Di·(l,l,3,3-tetramethylbutyl)diazene
Cl~34N2
(10 x C--(H)3(C» + (2 xNA--(C» + (2 x C-(H)2(Ch) + (2 x C-(C)4) +
(10 x -CH3 corr (quat/quat» + (2 x C--(C)3(NA »
+
Literature - Calculated =Residual
999
Literature - Calculated = Residual
Reference
Reference
Gall ph aile
35.60
35.60
0.00
76ENG/MEL
AfHo
-196.80
-189.86
-6.94
76ENO/MEL
Liquid phase
drHo =
-0.30
-0.30
0.00
76ENGIMEL
Liquid phase
AfRo = - 263.30
-257.28
-6.02
76ENG/MEL
Di..,..butyldiazene; Azobutane
CSHlSN2
(2 x C-(H)3(C» + (4 x C-(H)2( C)2) + (2 x C-(H)2(C)(NA» +
1,1,3,3-Tetramethylcydotrimethylenediazene; 3,3,5,5·
Tetramethyl-l-pyrazoline
(2xNA-(C»
(4 X C-(H);3(C»
Literature - Calculated = Residual
Reference
9.20
10.56
-1.36
78ENG/MON
- 40.10
-39.84
-0.26
78ENG/MON
-I- (2
x C-(C)3(NA»
Literature - Calculated = Residual
Reference
39.30
39.30
0.00
76ENGIMEL
Solid phase
AeRo:::;
- 22.30
-22.30
0.00
76ENGIMEL
Gas phase
Di·tert·butyldiazene; Azo.tert-butane
(6 x C-(H)3(C» + (2 x C-(C)3(NA» +
(6x-CH3 corr (quaternary» + (2xNA-(C»
Literature - Calculated = Residual
Gas ph aile
AfHo =
(1 x C-(H)z( C) 2) -I- (2 ')( N A-( C»
(4 X -CH3 corr (quat /qua/» +
(1 x CycIotrimethylenediazene rsc)
Liquid phase
ArH° =
-I-
+
-35.61
Liquid phase
AfH o =
-74.70
-38.92
-71.30
3.31
-3.40
C8 HJsN2'
Reference
76ENGIMEL
AfHo :::;
1,1,4,4·Tetramethylcyclotetramethylenediazene; 3,4,5,6Tetrahydro.3,3,6,6-tetramethyl-pyrldazine
CaH16N:z
(4 x C-(H)3(C» + (4 X-CH3 corr (quatlquat»+(2x C--(H)2(C):z)+
(2 x NA-(C» -I- (2 x C-(C)3(NA » +
(1 x Cyclotetramethylenediazene csc)
Literature - Calculated =Residual
Reference
42.00
42.00
0.00
76ENGIMEL
Liquid phase
A(Ho =
-8.10
-8.10
0.00
76ENOIMEL
76ENG/MEL
Gas phase
AcHo =
tert-Butyl.. (l,l,3,3-tetrametbylbutyl)diazene
C12Hu;N:z
(8 x C-(H)3(C» + (2 XNA-(C» + (1 x C-(Hh(C)2) + (1 x C--(C)4) +
(3 X-CH3 corr (quaternary» + (2 x C-(C)3(NA» +
(5x-CH, rorr (quat/quat»
Literature - Calculated = Residual
---_._---
-------------------
Reference
trans-Azobenzene
(10')( CD-(H)(Co)z) + (2 x CB-(NA)(CB)z) -I- (2 xNA-(CB
Gas phase
AfH o = -119.30
-114.39
-4.91
76ENG/MEL
Liquid phase
AeHo =
-172.90
-164.29
-8.61
76ENGIMEL
Gas phase
AcHo =
»
C U HION2
Literature - Calculated =Residual
Reference
402.20
92DINMIN
402.20
0.00
J. Phys. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMAlSKI AND E. D. HEARING
1000
TABLE
30. Diazenes (14) - Continued
trans-Azobenzene (Continued)
(10 x CB-(H)(CBh) + (2 x Ca-(NA)(CBh) + (2 x NA-(C B»
Literature - Calculated =Residual
Uquid phase
&,JfO =
331.45
TABLE
C12H 10Nl
2-Azidoethanol
31. Azides (6)
C2H,N"O
»
(1 x C-(H)2(C)(N3 + (1 x C-(Hh(O)(C» + (1 x O-(H)(C»
Reference
Literature-Calculated = Residual
Reference
Liquid phase
331.46
-0.01
77SCH/PET
308.60
0.00
92DINMIN
&(Ho =
94.40
94.40
0.00
53FAGIKLE
Solid phase
&fH =
O
308.60
Azidocyclopentane
(4 x C-(H)2(C)2) + (1 x C-(H)(Ch(N3» +
(1 x azidocyclopentane rsc)
CUH10N<I\
cis-A.zohenzene
Literature - Calculated.".. Residual
Reference
220.90
220.90
0.00
54FAG/MYE
179.10
179.10
0.00
54FAG/MYE
(10 x CB-(H)(CO)2) + (2 x C B-(NA)(CB)2) + (2 xNA-(CB» +
(1 xcis-azobenzene corr)
Gas phase
Literature - Calculated - Residual
Gas phase
Il. fH o =
Reference
.1.I Ho -
Liquid phase
450.60
450.60
0.00
92DINMIN
357.70
357.70
0.00
92D IA/M IN
&fH O
=
Solid phase
~fHo
...
Azidcx:ydobcxanc
(5 x C-(Hh(Ch) + (1 x C-(H)(Ch(N3» +
(1 X azidocyclohexane rsc)
Literature - Calculated -- Re:sidual
Reference
154.40
154.40
0.00
54FAG/MYE
Liquid phase
D.fHo ==
108.40
108.40
0.00
~4FAG/MYE
Gas phase
&,H O =
Azidobenzene; Phenylazjde
(5 x CB-(H) (CBh) +(1 xCB-(N3»
Literature - Calculated = Residual
Reference
389.10
389.05
0.05
74PEP/ERL
344.30
344.30
0.00
29ROT/MUL
Gas phase
!leHo =
Liquid phase
!leHo =
Benzylazide
(5 x Co-(H)(CBh) + (1 x C-(H)2(CB)(N3»
Literature - Calculated =Residual
Reference
416.10
74PEPIERL
Gas phase
&tHO =
416.05
0.05
J. PhV8. Cham. Raf. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
31. Azides (6) -
Continued
TABLE
32. Cyclic CHN (32)
Aziridine; Ethyleneimine
(2 x C-(Hh(C)(N» + (1 x N-(H)(Ch) +
(1 x ethyleneimine rsc), CT = 2
Benzylazide (Continued)
(5 x Ca-{H)(CBh) + (1 x C-(H)2(CB)(N 3»
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Liquid phase
llJ/o =
368.20
368.20
0.00
74PEP/ERL
Gas phase
llfHo =
c; =
So
Triphenylazidomethane; Triphenylmethylazide
C 19H15N3
(15 x CB-(H)(CBh) + (3 x C B-(C)(CB)2) + (1 x C-(CB)3(N3»
Literature - Calculated =Residual
=
126.48
52.51
250.62
llrS° ;...
11,00
InKf
=
=
Reference
126.48
52.51
250.62
-183.04
181.05
-73.04
0.00
0.00
0.00
56BURlOOO
69STUlWES
69STU/WES
91.88
0.00
52NEUJES
Reference
Liquid phase
llfHo =
91.88
Gas phase
llJr =
1001
606.70
606.67
0.03
74PEP/ERL
Solid phase
llfHo =
486.20
486.15
0.05
74PEP/ERL
Pyrrolidine
(2 x C-(H)2(C)2) + (2 x C-(H)2(C)(N»
(1 xpyrrolidine rsc), CT = 2
C..H,N
+ (1 x N-(H)(C)2) +
Literature - Calculated = Residual
Reference
-3.60
-3.60
81.13
309.49
0.00
0.00
0.00
59MCC/DOU
59MCC/DOU
59MCCIDOU
ll cSo =
81.13
309.49
-396.37
11,0° =
InKf =
-46.75
0.00
0.00
0.00
59MCC/DOU
59MCCJDOU
59MCC/DOU
Gas phase
llrHo =
c; =
So =
115.90
Liquid phase
I1[Ho =
- 41.20
c; =
156.57
204.01
So =
llcS° =
-41.20
156.57
204.01
-502.27
108.55
-43.79
11,0°=
InKf =
Pyridine
(5 x CB-(H)(CO)2) + (1 x Nr(Co», a
=2
Literature - Calculated =Residual
Gas phase
llf H o =
c;
So
=
llcS° =
1l,G0=
JnKr =
140.20
138.05
2.15
78.12
7R.12
0.00
282.80
0.00
282.80
Reference
57MCC/DOU
S7MCC/DOU
57MCC/DOU
-168.08
188.16
-75JXl
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1002
TABLE 32. Cyclic CHN (32) -
TABLE 32. Cyclic CHN (32) -
Continued
2,5-Dimethylpyrrole
(2 x CB-(H)(CBh) + (2 x CB-(C)(CBh) + (2x C-(Hh{C»
(1 x N-(H){Cs):z) + (1 x pyrrole rsc)
Pyridine (Continued)
(5 x CB-(H)(CB):z) + (1 x Nr(CB», a = 2
Litcl"aturc - Calculated -
Continued
Re~idual
C,",N
+
Reference
Literature - Calculated =Residual
Reference
Liquid phase
!:ltH° =
C;
=
So =
!:lfSo =
100.20
132.72
177.90
!:ltG° =
1nKe =
95.30
133.15
180.75
-270.13
175.84
-70.93
4.90
-0.43
-2.85
61HUB/FRO
57MCC/DOU
57MCC/DOU
Oas phase
!:lIHo
=
39.80
43.45
-3.65
72000
Liquid phase
a,Ho =
-16.70
-10.11
-6.59
72000
2,2' ,5,5' -Tetramethyl-N,N-dipyrryl
C 12H 1,N2
(4 x Co-{H)(CBh) +(4 x CB-(C){CBh) + (4 x C-(H)3(C»+
(2 x N-(CB):z(N» + (2 x pyrrole rsc)
1,3,5-Triazine
(3 x Co-{H)(Nr):z) + (3 x Nr(CB»
Literature - Calculated = Residual
Reference
Literature-Calculated =Residual
Gas phase
!:lrHo =
225.90
225.90
0.00
82BYS
Solid phase
aIHo =
132.30
133.78
Reference
-1.48
66COl)SKI
Solid phase
!:lIHo =
171.75
171.75
0.00
82BYS
Piperidine
C5HUN
(3 x C-(H)2(C)2) + (2 x C-(H)2(C)(N» + (1 x N-(H)(C)2) +
(1 x piperidine rsc)
Pyrrole
(4 x CB-(H)(CB)2) + (1 x N-(H)(CS )2) + (1 x pyrrole rsc)
Literature - Calculated =Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
!:lfBo
-47.20
-47.80
0.60
63BED/BEE
-88.38
181.68
209.97
-632.62
100.24
-40.43
1.98
-1.82
0.00
88MESrrOD
88MESrrOD
Gas phase
!:leHo =
108.31
108.31
0.00
67SCO/BER
Liquid phase
!:lrBo
=
63.11
63.11
0.00
67SCO/BER
Liquid phase
!:lrH o =
-86.40
C; = 179.86
So =
209.97
!:lrS° =
!:ltG°
InKr =
N-Methylpyrrole
(4 x Co-{H)(CB)2) + (1 x N-(C)(CB)2) + (1 x C-(H)3(N»
(1 x pyrrole rsc)
Literature - Calculated =Residual
72000
CS H 7 N
+
Reference
Pyridazine
C.J:I4N2
(4 x C B-(H)(CB)2) + (2 x NrCCB)) + (1 x NrNr (01100 corr»
Literature - Calculated::: Residual
Reference
Gas phase
!:lfBo
103.14
102.94
0.20
72000
Gas phase
arBo =
C; =
Liquid phase
!:lfHo =
62.38
62.38
0.00
278.30
278.30
74.58
0.00
62TJE2
224.80
224.80
130.22
188.28
-287.32
310.47
-125.24
0.00
62TJE2
72000
Liquid phase
!:lrHo
C;
=
SO =
!:lrS°
!:ltG°=
InK! =
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 32. Cyclic CHN (32) -
TABLE 32. Cyclic CHN (32) -
Continued
Reference
Literature - Calculated = Residual
c;
Continued
Quinoline (Continued)
(7 x CB-(H){CBh) + (2 x CB r{CBF){CB )2) + (1 x NrlCB»
Pyrimidine
(4 x CB-(H)(CB)2) + (2 x Nr(CB»
Gas phase
I1Jr ==
1003
Literature - Calculated = Residual
Reference
Liquid phase
195.80
==
Liquid phase
-l1fHo ==
143.80
c; =
77NAB/SAB
2.56
193.24
74.58
77NAB/SAB
2.16
141.64
AfH o
"'"
141.22
143.28
C; "'"
194.89
So =
11,s° =
A,(J° ==
219.72
197.55
227.41
-2.06
-2.66
-7.69
88STE/ARC
88STE/ARC
88STE/ARC
-377.00
255.68
-103.14
InKe =
130.22
So =
I1rSo =
188.28
-287.32
227.31
-91.69
o
I1 tG =
InKr =
N-MethyJpyrroJidine
(2 x C-(Hh(C)2) + (2 x C-(H)2(C)(N» + (1 x N-(C)3).+
(1 x C-(H)3(C» + (1 x pyrroIidine rsc)
Literature - Calculated = Residual
Reference
Pyrazine
(4 x CB-(H)(CB)2) + (2 x Nr(CB
»
Gas phase
Literature - Calculated = Residual
Reference
IlrHo
C;
4.41
109.68
=
Gas phase
I1 fHo ==
c;
196.10
Liquid phase
l!J.rH° =
139.80
c;
=
=
So
I1 f So =
11,(J°=
InKf
193.24
62TJE
2.86
Liquid phase
I1fHo
74.58
==
C; =
161.10
So =
ArSo =
141.64
130.22
-1.84
62TJE
-28.42
161.09
216.60
-625.99
l!J.,(J0 =
158.22
InKe =
-63.82
0.01
76CON/GIN
188.28
-287.32
227.31
-91.69
=
N-Methylpiperidine
(3 x C-(H)Z(Ch) + (2 x C-(Hh(C)(N)) + (1 x C-(H)~(N)) +
(1 x N-(C)3) + (1 x piperidine rsc)
Hexamethyleneimine
(4 x C-(H)z(C)2) + (2 x C-(H)2(C)(N» + (1 x N-(H)(Ch) +
(1 x hexamethyleneimine rsc)
Literature-Calculated = Residual
Liquid pbase
C; =
205.00
Literature - Calculated = Residual
CJl13N
Gas phase
I1rHo =
Reference
-0.03
Quinoline
(7 x Ca-{H)(CB)2) + (2 x CB~(CBF)(CB)2) + (1
C; =
Reference
-41.11
Liquid phase
205.03
76CON/GIN
IlrH o =
C;
So
Gas phase
I1 tlr =
CJl13N
x Nr(CB ))
Literature - Calculated = Residual
Reference
200.52
88STE/ARC
205.87
-5.35
=
=
!J.rS o ==
!J.tG° =
InKf =
184.93
-75.49
184.90
222.56
-756.34
0.03
76CON/GIN
150.01
-60.51
105.34
J. Phys. Chern. Ref. Data, Vo'. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1004
TABLE
32. Cyclic CHN (32) -
Continued
TABLE
2-Methylpiperidine
CJl13N
(3 x C-(H)2(C)2) + (1 x C-(Hh(C)(N» + (1 x C-(H)(Ch(N» +
(1 x -CH3 corr (tertiary» + (1 x C-(H)3(C» + (1 x N-(H)(C)2) +
(1 x piperidine rsc)
32. Cyclic CHN (32) -
Continued
3-Methylpyridine; 3-Picoline
(4 x C B-(H)(CB)2) + (1 x C-(H)3(C» + (1 x C B-(C)(CB)2) +
(1 x N.-(CB (J' = 3
C,H,N
»,
Literature - Calculated = Residual
Reference
106.40
99.58
324.97
0.78
-0.41
2.14
63SCO/HUB
69STU/WES
69STU/WES
3.21
1.65
0.63
63SCO/GOO
63SCO/GOO
63SCO/GOO
Reference
Literature - Calculated = Residual
Gas phase
tJ.fHo =
Gas phase
ilfHo =
- 84.40
Liquid phase
ilfHo =
-124.90
c; =
205.02
So =
ileS° =
ilf(r =
InKr =
-SO.72
-122.02
216.02
240.89
-738.01
98.02
-39.54
-3.68
-2.88
-11.00
ilrS° =
105.62
99.99
322.83
-264.36
iltG° =
InKf =
-74.40
C;
=
So =
72GOO
72GOO
76CON/GIN
Liquid phase
ilfH o =
C: =
4-Methylpiperidine
(1 x C-(H)3(C» + (1 x C-(H)(C)2(N» +
(1 x-CH3 corr (tertiary»+(1 x C-(H)2(C)(N»+
(3 x C-(H)2(Ch) + (1 x N-(H)(Ch) + (1 x piperidine rsc)
Literature - Calculated = Residual
CJluN
Reference
So =
ileSo =
iltG° =
InKf =
61.90
158.70
216.31
58.69
157.05
215.68
-371.51
169.46
-68.36
4-Methylpyridine; 4-Picoline
(4 x CB-(H)(CB)2) +(1 x C-(H)3(C» +(1 x C B-(C)(CB)2)+
(1 x NrlCB»
Gas phase
tJ.rHo =
184.44
~,N
Literature - Calculated = Residual
Reference
104.10
105.62
99.99
-1.52
72000
59.20
0.51
72000
So =
58.69
157.05
215.68
=
-371.51
iltG° =
InKe =
169.46
-68.36
-SO.72
Gas phase
tJ.rHo
Liquid phase
ilfHo =
C;
=
209.00
So =
ilfSo
=
iltG°=
InKe =
-122.02
216.02
240.89
-738.01
98.02
-39.54
-7.02
76CON/GIN
Liquid phase
tJ.rHo =
C; =
ArS°
2-Methylpyridine; 2·Picoline
(4 x CB-(H)(CB)2) + (1 x C-(H)3(C» + (1 x CB-(C)(CB)2) +
(1)< Nr(C.,» 4- (1 x NrCH, (orlho corr»,
(7
=
Literature - Calculated = Residual
C,H7 N
3
Reference·
C; =
So =
ilfSo
99.20
100.00
325.01
=
tJ.tG° =
InKc =
99.32
99.99
322.83
-264.36
178.14
-71.86
-0.12
0.01
2.18
54.69
157.05
215.68
-371.51
165.46
-66.74
2.01
1.36
2.18
63SCO/HUB
69STU/WES
69STU/WES
C;
So
ilfSo
=
=
=
tJ."G0 =
InKf =
C,H,N
56.70
158.41
217.86
Literature - Calculated = Residual
Reference
Gas phase
tJ.fH o =
Liquid phase
ilfHo =
2,3-Dimethylpyridine; 2,3-Lutidine
(2 x C-(H)3(C» + (2 x Cs-(C)(CB)2) + (3 x CB-(H)(CB)2) +
(1)< Nr(C.,» 4- (1 x ortho corr, hydrocarbons) 4(1 X NrCH3 (ortho corr»
Gas phase
tJ.eHo =
=
C; =
63SCOIHUB
63SCOIHUB
63SCOIHUB
68.30
68.15
0.15
19.40
21.34
-1.94
6OC0X
Liquid phase
tJ.rHo =
58COXIGUN
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
32. Cyclic CHN (32) -
Continued
2,4-Dimetbylpyridine; 2,4-Lutidine
(3 x CB-(H)(CB)2) + (2 x C-(H)3(C» + (2 x CB-(C)(CB)z) +
(1 x Nr(C B» + (1 x meta COIT, hydrocarbons) +
(1 x NrCH3 (ortho corr»
TABLE
C,H9 N
32. Cyclic CHN (32) -
Continued
3,4-DimethyJpyridine; 3,4-Lutidine
(3 x CB-(H)(CB)z) + (2 x C-(H)3(C» + (2x C B-(C)(CB)2) +
(1 x NrlCB»+(1 xortho corr)
Literature - Calculated = Residual
Li~erature -
Calculated = Residual
=
Liquid phase
6 rHo =
18.28
63.90
Liquid phase
Apo:;
16.20
66.26
18.08
-2.36
-1.88
c; =
6OCOX
58COX/GUN
2,S-Dimethylpyridine; 2,5-Lutidine
(3 x Co-{H)(CB)2) + (2 x C-(Hh(C» + (2 x C B-(C)(CB)2) +
(1 x Nr(CB » + (1 x NrCH3 (ortho corr»
Literature - Calculated = Residual
C,H9 N
=
66.50
Liquid phase
ArHo =
18.70
66.89
-0.39
So
=
6 cS o
6(;0
=
InK!
0.62
=
Gas phase
AfHo ==
6OCOX
58COX/GUN
72.80
==
Liquid phase
22.50
dfHo ==
==
So =
2,6-Dimethylpyridine; 2,6-Lutidine
(3 x Cs-{H)(CBh) + (2 x C-(Hh(C» + (2 x CB-(C)(CB)2) +
(1 xNr (CB»+(1 x meta COIT, hydrocarbons) +
(2 x NrCH3 (ortho corr»
Gas phase
AIr =
C,H9N
25.34
184.45
250.61
-472.89
166.33
-67.10
-7.06
Literature - Calculated = Residual
c;
Literature - Calculated = Residual
Reference
58COX/GUN
3,S-Dimethylpyridine; 3,S-Lutidine
(3 x C B-{H)(CB)2) + (2 x C-(H)3(C» + (2 x Co-{C)(CB)2) +
(1 x Nr(CB» +(1 x meta corr)
c;
18.08
,..;
Reference
Gas phase
AIr
C,H,N
Reference
Gas phase
&Ir
1005
drS°
o
Il tG
InKf
=
=
=
C,H9N
Reference
72.56
122.57
0.24
6OCOX
22.08
180.95
250.61
-472.89
163.07
-65.78
0.42
58COXIGUN
Reference
Octahydroazocine
C,H 15N
(5 x C-(H)2(C)2) + (2 x C-(Hh(C)(N» + (1 x N-(H)(C)z) +
(1 x octahydroazocine rsc)
58.70
59.96
-1.26
6OCOX
Literature-Calculated = Residual
Reference
Liquid phase
AtH°
=
12.72
14.08
-1.36
58COX/GUN
Liquid phase
C;
3,4-Dimethylpyridine; 3,4-Lutidine
(3 x Cs-(H)( C B)2) + (2 x C-(H)3( C» + (2 x CB-( C)( C B)2) +
(1 x N.-(CB» + (1 x ortho corr)
Literature - Calculated == Residual
=
230.00
230.00
0.00
C,H9 N
N-Propylpiperidine
CaH17N
(4 x C-(H)2(Ch) + (1 x C-(H)J(C»+ (3 x C-(H)2(C)(N» +
(1 x N-(Ch) + (1 x piperidine rsc)
Reference
Literature - Calculated = Residual
Gas phase
AfH o =
c; =
70.08
74.45
128.26
-4.37
76CON/GIN
6OCOX
Gas phase
drH o =
Reference
-90.04
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1006
TABLE
32. Cyclic CHN (32) - Continued
TABLE
CaH17N
N-Propylpiperidine (Continued)
(4 X C-(Hh(C)2) + (1 x C-(H)3(C» + (3 x C-(Hh(C)(N» +
(1 x N-(C)3) + (1 x piperidine rsc)
Literature - Calculated = Residual
33. Amides (28)
Methanamide; Formamide
(1 x CQ-{H)(N» + (1 x N-(Hh(CO»
Literature - Calculated =Residual
Reference
Reference
Gas phase
Liquid phase
AJr = -147.00
c; =
So =
A"s° =
!J.,.(JO =
InKf
=
!J.tHO =
-132.02
245.74
287.32
-964.20
155.46
-62.71
-14.98
70PROIKRE
!J.fHo
C;
Literature - Calculated = Residual
-187.39
46.00
1.20
58BAU/GUN
= - 251.00
-251.90
0.90
108.11
108.11
0.00
58BAU/OUN
77VOR/PRI
=
Ethanamide; Acetamide
(1
x C-(H)3(C» + (1 x CO-(C)(N» +
(1 x N-(H)2(CO) (amides, ureas»,
-3.90
-48.30
0.00
0.00
81KOZITIM
81KOZITIM
AtH O
=
r:
=
So =
-238.30
-238.52
63.22
65.23
272.21
263.14
-273.04
157.11
A"s° =
A,o°
Reference
(eis -3,7a-H)-(eis -5,7a-H)-3,5-Dimethylpyrrolizidine
Referenoe
!J.tH O =
Solid phase
C;
=
=
SO =
Gas phase
-66.70
0.00
81KOZJTIM
-114.40
0.00
-317.00
91.30
115.00
-306.59
90.95
114.69
ArS° -
-421.49
A,o°=
-180.92
72.98
InKf
Liquid phase
!J.fHo =
-114.40
67PUR/SIR
-296.51
128.65
C; =
dfRo
- 66.70
75BAR/PIL
67PIJRISTR
Liquid phase
(4 x C-(H)2(C)2) + (3 x C-(H)(C)2(N» + (1 x N-(C)3) +
(2 X C-(H)3(C» + (2 x -CH3 corr (tertiary» +
(1 x 3,5-Dimethylpyrrolizidine rsc)
Literature - Caloulated - Residual
0.22
-2.01
9.07
63.38
InKf =
-
= 3
Gas phase
-3.90
Liquid phase
!J.rH°
-48.30
~rHo
(T
Literature - Calculated =Residual
Reference
Gas phase
=
-186.19
=
Liquid phase
Pyrrolizidine; l-Azabicycio[3.3.0]octane
C,H13N
(4 x C-(H):z(C):z) + (2 x C-(H):z(C)(N» + (1 x C-(H)(C)2(N» +
(1 x Pyrrolizidine rsc) + (1 x N-(C)3)
ArH°
c;
=
-10.41
0.35
0.31
75BAR/PIL
84NUR/BER
84NUR/BER
81KOZITIM
Propanamide; Propionamide
(1 x C-(H)3(C) + (1 X C-(H)2(CO)(C»
C3H,NO
+ (1 X CO-(C)(N» +
(1 X N-(II)2(CO»
Literature - Calculated = Residual
Reference
Gas phase
AfHo =
C; =
- 258.99
-260.36
89.92
1.37
75BAR/PIL
Liquid phase
AfHo
c; =
-320.65
157.94
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
33. Amides (28) -
Continued
TABLE
Propaoamide; Propiooamide (Continued)
C3H7NO
(1 X C-(H)3(C» + (1 x C-(H)2(CO)(C» + (1 x CO-(C)(N» +
(1 x N-(H)2(CO»
Literature - Calculated = Residual
33. Amides (28) -
1007
Continued
Butaoamide; Butyramide
C..H9 NO
(1 x C-(H)3(C» + (1 x C-(H)2(C)z) + (1 x C-(H)z(CO)(C» +
(1 x CO-(C)(N» + (1 x N-(H)2(CO) (amides, ureas»
Reference
Literature - Calculated = Residual
Reference
279.20
1.79
75BARJPIL
-1.63
75BAR/PIL
Solid phase
aIr =
- 338.20
c; =
so =
afS o
=
a"G°
=
InKf =
-334.49
112.87
139.42
-533.07
-175.56
70.82
-3.71
75BAR/PIL
Gas phase
afHD =
c; =
Liquid phase
afHo =
c;
2-Methylpropanamide
C..H,)NO
(2 x C-(H)3(C» + (2 x -CH3 corr (tertiary» +
(1 x C-(H)( CO)(C)2) + (1 x CO-(C)(N» + (1 x N-(H)2(CO»
Literature - Calculated = Residual
Gas phase
afHD =
- 282.60
Liquid phase
afHD =
c; =
-285.55
-
2.95
Reference
-280.99
112.81
-346.38
188.36
=
Solid phase
afHD =
-365.53
c; =
SD =
arS D =
aPD=
InK[ =
-363.90
134.79
162.43
-646.37
-171.18
69.05
89ABB/JIM
Peotaoamide
CsHuNO
(1 x C-(H)3(C» + (2 X C-(H)z(C)2) + (1 X C-(H)2(CO)(C» +
(1 x CO-(C)(N» + (1 x N-(H)2(CO»
-352.37
182.54
Literature - Calculated = Residual
Solid phase
afHD =
- 368.60
c; =
-367.84
77.89
-0.76
89ABB/JIM
Gas phase
afHD =
c; =
2~-Dimethylpropaoamide
Literature - Calculated = Residual
-312.79
-0.31
88ABB/JIM
=
=
Solid phase
AfHD =
-399.70
c;
=
11.42
59DAV/JON
13.82
56YOU/KEI
-372.11
218.78
-378.75
209.60
-389.10
111.75
c; =
SO =
t::.rS D =
t::.IG D
InKf =
Liquid phase
c;
Liquid phase
t::.[H o =
c; =
Solid phase
t::.fHD
- 379.49
-313.10
-301.62
135.70
Reference
Gas phase
aJr
- 290.20
CsHuNO
(3 x C-(Hh(C» + (3 x -CH, corr (quaternary» +
(1 x C-(CO) (C)3) + (1 x CO-(C)(N» + (1 x N-(H)2(CO»
t::.r1r
Reference
-10.60
89ABB/JIM
-393.31
156.71
185_44
-759.67
166.81
67.29
Hexaoamide
CJJuNO
(1 x C-(H)3(C» + (3 x C-(H)z(C)z) + (1 x C-(H)z(CO)(C» +
(1 x CO-(C)(N» + (1 x N-(H)z(CO»
Literature - Calculated = Residual
Gas phase
t::.fHo = - 324.20
c; -
-322.25
-1.95
Reference
73LEBIKAT2
158.59
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1008
TABLE
33. Amides (28) -
Continued
TABLE
C~13NO
Hexanamide (Continued)
(1 x C-(H)3(C»+ (3 x C-(H)2(C)2)+ (1 x C-(H)2(CO)(C»+ ,
(1 x CO-(C)(N» + (1 x N-(H)2(CO»
Literature - Calculated =Residual
Liquid pllaSe
AfH o =
-397.90
c; =
-397.84
249.20
-0.06
Continued
N,N-Dimethylmethanamide; N,N-Dimethylfonnamide
(2 x C-(H)3(C» + (1 x CO-(H)(N» + (1 x N-(C)2(CO» +
(2x-CH3 corr (quaternary»
Literature - Calculated = Residual
Reference
73LEB/KAT2
33. Amides (28) -
Gas phase
ArHo =
-191.70
-173.03
-18.67
-230.00
151.99
-9.20
0.01
C3H,NO
Reference
61GEL
Liquid phase
Solid phase
Air =
-423.42
c; =
so =
AtS° :;;:
ArGO
=
InKr
-422.72
178.63
208.4'
-872.97
-162.44
65.53
-0.70
73LEBIKAT2
ArHo ==
- 239.20
C; =
152.00
72VAS/ZHI
74VIS/SOM
N-Ethylethanamide; N-Ethylacetamide
C..H,NO
(2 x C-(H)3(C» + (1 x C-(H)2(C)(N» + (1 x N-(H)(C)(CO» +
(1 x Co-(C)(N»
Literature - Calculated = Residual
Reference
OctanamUie
C.Hl'INO
(1 x C-(H)3(C» + (5 x C-(H)2(Ch) + (1 x C-(H)2(CO)(C» +
(1 x CO-(C)(N» + (1 x N-(H)2(CO»
-262.36
Literature - Calculated = Residual
Reference
Liquid phase
AfH o
Gas phase
ArH o :;;:
c; =
- 362.80
-363.51
204.37
0.71
59DAV/JON
-449.30
310.04
:;;:
c; :; :
-328.12
179.91
176.05
3.86
71 KON/WAD
N-Propylethanamide; N-Propylacetamide
CsHuNO
(2 x C-(Hh(C» + (1 x C-(Hh(C)2) + (1 x N-(H)(C)(CO» +
(1 x CO-(C)(N» + (1 x C-(Hh(C)(N»
Liquid phase
AfH o
=
C; ==
Literature - Calculated:;;: Residual
Reference
Solid phase
AJlo
=
-473.10
c; =
So =
AtS°
ArGO
=
InKr ==
-481.54
222.47
254.47
-1099.57
-153.70
62.00
8.44
56YOU/KEI
Gas phase
ArHo
=
-282.99
Liquid phase
AfB o =
C; =
N-Methylmethanamide; N-Methyltonnamide
(1 x C-(H)3(C)) + (1 x N-(H)(C)(CO) + (1 x CD-(H)(N)
Literature - Calculated =Residual
207.11
-353.85
206.47
0.64
71 KON/WAD
CaHsNO
Reference
N-2-Propylethanamide; N-Isopropylacetamide
(3 x C-(Hh(C» + (1 x C-(H)(C)2(N» +
(2 x -CH3 corr (tertiary» + (1 x N-(H)(C)(CO» +
(1 xCD-(C)(N))
Gas phase
ArHo
=
Literature - Calculated = Residual
-182.93
Gas phase
Liquid phase
AIr
=
C; =
Reference
125.10
-252.71
125.09
AcHo =
0.01
-297.54
79VIS/SOM
Liquid phase
AcHo
=
C; =
210.90
-363.94
210.39
0.51
71 KON/WAD
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
33. Amides (28) -
Continued
TABLE
N-Butyletbanamide; N-Butylacetamide
C6H 13NO
(2 x C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(H)z(C)(N» +
(1 x N-(H)(C)(CO» + (1 x CO-(C)(N»
Literature - Calculated = Residual
33. Amides (28) -
1009
Continued
N,N-Dimethylpropanamide; N,N-Dimethylpropionamide
CSHIINO
(3 x C-(H)3(C» + (1 x C-(H)2(CO) (C» + (1 x CO-(C)(N» +
(1 x N-(C)z(CO» + (2 X-CH3 corr (quaternary»
Literature - Calculated = Residual
Reference
Reference
Gas phase
= - 304.80
-303.62
-1.18
65WAD
Liquid phase
ArHo =
- 380.90
C; =
236.00
-379.58
236.89
-1.32
62WAD
-0.89
71KON/WAD
A,JJO
N-(2-Methyl-2-propyl)ethanamide; N-tertDutylacetamide
C.HIJ NO
(4xC-(H)3(C»+(1 x C-(C)3(N»+ (3x-CH3 corr (quaternary»+
(1 x N-(H)(C)(CO» + (1 x CO-(C)(N»
Literature - Calculated = Residual
-246.00
Liquia phase
!:lfHo =
C;
=
-298.75
209.20
201.82
7.38
71KON/WAD
N-Methylpentanamide
C~lJNO
(2 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(fJ)2(CO)(C» +
(1 x CQ-(C)(N» + (1 x N-(H)(C)(CO»
Literature - Calculated = Residual
Reference
Reference
-297.16
Gas phase
A,Jr =
-331.97
Liquid phase
ArHo =
Liquid phase
A,Jr·=
C; =
C;
228.90
-372.92
235.76
-6.86
71KON/WAD
-400.61
238.25
C,H19NO
N-Butylpentanamide
(2 x C-(H)3(C» + (4 x C-(H)2(C)z) + (1 x C-(Hh(C)(N» +
(1 x N-(H)(C)(CO» + (1 x CO-(C)(N» + (1 x C-(H)2(CO)(C»
Solid phase
!:llr =
C; =
=
189.95
-403.41
188.66
1.29
N-Metbylpropanamide; N-Metbylpropionamide
C..H,NO
(2 x C-(H)3(C» + (1 x C-(H)z(CO)(C» + (1 x CO-{C}(N» +
(1 x N-(H)(C)(CO»
Literature - Calculated =Residual
Gas phase
!:l,H0=
Literature - Calculated = Residual
71 KON/WAD
Reference
-255.90
Gas phase
!:leHo =
-366.72
Liquid phase
ArHo =
c; =
-455.18
327.02
Reference
Solid phase
!:lfH o :::;:
-465.10
C; =
-477.42
12.32
66SKUIBON
269.42
Liquid phase
AJ/o=
C; =
-321.46
179.08
174.92
4.16
71KON/wAD
N-Butyldiacetamide; N-Butyldiacetylamine
C.H 15NOl
(3 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(N)) +
(2 X CO-(C)(N» + (1 x N-(C)(CO)z)
Literature - Calculated = Residual
Reference
Gas phase
!:leHo =
- 474.50
-474.50
0.00
65WAD
Liquid phase
AeHo = -538.90
-538.89
-0.01
65WAD
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1010
TABLE
33. Amides (28) -
Continued
TABLE
CsH,NO
Acetanilide; N-Phenylethaoamide; N-Phenylacetamide
(1 X C-(H)3(C» + (1 x CO-(C)(N» + (1 X N-(H)(CB)(CO» +
(1 x CB-(N)(CB)2) + (5 x Cr(H)(CB)2)
33. Amides (28) -
Continued
N,N-Dimethylethanamide; N,N-Dimethylacetamide
(2 x C-(H)J(N» + (1 x C-(Hh(CO» + (1 x CO-{C)(N» +
(1 x N-(C)2(CO»+ (2x-CH3 corr (quaternary»
Literature - Calculated = Residual
Literature - Calculated = Residual
phi1l!ic
AfH o
-128.61
-0.29
Reference
Reference
OClS
Gas phase
AJfO = -128.90
C..H,NO
=
- 232.60
-224.16
-8.44
74GUT
-274.61
172.53
-3.69
72VAS/ZHI
55AIH
Liquid phase
Solid phase
AjH O =
- 209.60
C; =
179.30
AfH o =
-202.44
179.10
-7.46
0.20
62WAD
86NIUWAD
Butanediamide; Succinamide
C..HsNzOz
(2 x N-(H)2(CO» + (2 x CO-{C)(N» + (2 x C-(H)z(CO)(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Gas phase
=
C; =
AJr
AfH o
-436.20
128.38
Liquid phase
=
=
-474.50
-474.50
0.00
65WAD
Liquid phase
AcHo = -538.90
-538.89
-0.01
65WAD
-546.08
r.:; =
242.92
Solid phase
AfH o =
- 581.20
So
AfS o
=
=
-575.50
90.84
165.46
-776.33
InKc
=
-344.04
138.78
C;
- 278.30
N-Acetyl-N-butylacetamide
CaH15NOz
(2 x C-(H)3(CO» + (2 x CO-{C)(N» + (1 x N-(C)(CO)2) +
(1 x C-(H)z(C)(N» + (2 x C-(H)2(C)z) + (1 x C-(H)3(C»
Reference
Gas phase
Arlr
C; =
=
Ap o =
Propanediamide; Malonamide
(2 x N-(H)2(CO» + (2 x CO-{C)(N»
-5.70
57fAM/LAM
Benzamide
(5 x CB-(H)(CB)2) + (1 x CB-(CO» + (1
(1 x N-(H)2(CO»
Literature-Calculated =Residual
Solid phase
llfH o =
- 202.14
C; = 153.82
-202.20
153.86
C7H 7NO
x CQ-(CB)(N» +
Reference
0.06
-0.04
9OSTE/CHI
9OSTE/CHl
C3H 6 NzOz
+ (1 x C-(H)2(CO)z)
Literature - Calculated = Residual
Reference
l-Adamantyl carboxamide; Tricyclo [3.3.1.13,7] decanel-carboxamide
CUH17NO
(4 x C-(H)(C)3) + (5 x C-(H)z(C)2) + (1 x C-(H)(CO)(C)2) +
(1 x CO-(C)(N» + (1 x N-(H)2(CO» + (1 x Adamantane rsc)
Gas phase
ArlfO
=
Liquid phase
AcHo =
C; =
Solid phase
AcHo = -546.10
Literature - Calculated = Residual
-423.24
Reference
Gas phase
-538.80
- 319.00
-310.48
-8.52
89ABBIJIM
Solid phase
AcHo = - 427.20
-437.47
10.27
89ABB/JIM
AfH o
-520.85
199.90
-7.30
=
55TAV/LAM
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 34. Ureas (24) - Continued
TABLE 34. Ureas (24)
CH.N10
Urea
(2xN-(H)2(CO) (amides, ureas»+ (1 XCO-(Nh),
Literature - Calculated = Residual
Gas phase
AHo =
-235.51
C; =
66.40
So =
266.98
AtS° =
ArGo =
'InKr
=
Liquid phase
ArH° = - 320.20
Solid phase
ArHo = - 333.59
C; =
93.08
So =
104.93
A,So =
AtC]° =
InKr
=
-237.00
66.40
266.74
-294.17
-149.29
60.22
1.49
0.00
0.24
1011
(J'
=2
C.JIIGN10
Trimetbylurea
(3 x C-(H)3(N» + (1 x N-(H)(C)(CO) (amides, ureas» +
(1 x CO-(N)2)+(1 x N-(C)2(CO» + (2x-CH3 corr (quaternary»
Reference
9OKAB/MIR
83FRE/GUS
83FRE/GUS
-318.30
-1.90
nZOR/HUR
-333.60
93.00
105.00
-455.90
-197.67
79.74
0.01
0.08
-0.07
86KOZlDAL
86KOZIDAL
9OKAB/MIR
Literature - Calculated = Residual
Reference
Gas phase
AfHo =
-218.18
Liquid phase
-ArHo =
-297.21
Solid phase
ArHo = - 330.50
- 306.82 - 23.68 56TAV/LAM
Tetramethylurea
(4 x C-(H)3(N» + (2 x N-(C)2(CO»
(4x-CH3 corr (quaternary»
C5H1ZN10
+ (1 x CO-(N)2) +
Literature - Calculated = Residual
Gas phase
ArHo =
Reference
- 205.57
-208.28
2.71
9OKAB/MIR
Reference
Liquid phase
ArHo = -262.17
-274.50
12.33
87SIM/KAB
9OKAB/MIR
Solid phase
ArHo = - 276.27
-297.46
21.19
nZOR/HUR
Cl~N10
Metbylurea
(1 x N-(H)2( CO) (amides, ureas» + (1 x CD-(N)2) +
(1 x N-(H)(C)(CO) (amides, ureas» + (1 x C-(H)3(N»
Literature - Calculated = Residual
Gas phase
ArHo =
- 233.48
-232.54
-0.94
Liquid phase
AcHo = - 318.81
-319.11
0.30
-324.89
139.95
-7.89
nZOR/HUR
Solid phase
AJr
=
C; =
-332.78
i'nrr
C3 H,NzO
87SIM/KAB
Literature - Calculated = Residual
N,N-Dimetbylurea
(2 X C-(H)3(N» + (1 x N-(Ch(CO» + (1 x CD-(N)2) +
(1 x N-(H)2(CO) (ami des, ureas» +
('~-CH3
EthyJurea
(1 x C-(H)3(C» + (1 x C-(H)2(C)(N» +
(1 xN-(H)(C)(CO) (amides, ureas»+ (1 x CQ-(N)2) +
(1 x N-(H)2(CO) (amides, ureas»
C3 HsN zO
Gas phase
ilrHo = -257.46
-260.84
Reference
Liquid phase
ArHo =
-349.91
9OKAB/MIR
Solid phase
ArHo = -357.76
Reference
3.38
9OKAB/MIR
1.13
87SIMIKAB
(qllatem~ry»
Literature - Calculated = Residual
Gas phase
ArH° = -219.96
-222.64
Liquid phase
ilrHo =
- 296.09
-296.40
0.31
Solid phase
ArHo =
- 319.06
-315.53
-3.53
2.68
c; =
-358.89
161.87
72Z0R/HUR
87SIM/KAB
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1012
TABLE
34. Ureas (24) - Continued
TABLE
N,N-Dietbylurea
CsHUN10
(2 x C-(H)J(C» + (2 x C-(H)2(C)(N» + (1 X N-(C)2(CO» +
(1 xco-(N)2)+(1 xN-(H)z(CO) (amides, ureas»
Literature - Calculated = Residual
34. Ureas (24) - Continued
N-n -Butylurea
CsHUN10
(1 x C-(H)J(C» + (2 x C-(H)2(Ch) + (1 x C-(Hh(C)(N» +
(1 x N-(H)(C)(CO) (amides, ureas» + (1 x CO-(N)2) +
(1 x N-(H)2(CO) (amides, ureas»
Reference
Literature - Calculated = ResjduaJ
Reference
Gas phase
4 fB o
=
-272.31
-270.12
-2.19
9OKAB/MIR'
Gas phase
4fHo
Liquid phase
4JfO =
-374.83
-313.58
Liquid phase
4 fH o =
-349.22
Solid pbase
4r1fO =
- 372.21
=
2.62
87SIMIKAB
c;
Literature - Calculated = Residual
Reference
-1.77
87SIMIKAB
Literature - Calculated = Residual
-303.24
-13.19
9OKOZJSIM
Liquid phase
-380.04
flrH° =
-380.14
0.10
9OKOZJSIM
ArHo =
-416.06
13.02
9OKOZlSIM
Liquid phase
AlB o =
Reference
Gas phase
Solid phase
-403.04
-417.71
205.71
N-sec-Butylurea
C,JIuNzO
(2 x C-(H)J(C» + (1 x C-(H)2(C)Z) + (1 x C-(H)(C)2(N» +
(1 xN-(H)(C)(CO) (amides, ureas»+
(1 x -eH3 corr (tertiary» + (1 x CQ-(N)2) +
(1 XN-(H)z(CO) (amides, ureas»
-316.43
4rH° =
9OKAB/MIR
-401.37
- 419.48
Gas pbase
flrH°=
-11.48
Solid phase
4fHo =
=
Tetraetbylurea
C,H18N10
(4 x C-(H)J(C» + (4 x C-(H)2(C)(N» + (2 x N-(C)2(CO» +
(lxCO-(Nh)
-302.10
-307.03
-314.39
7.36
9OKAB/MIR
4.22
87SIMIKAB
-409.28
Solid phase
N-Isopropylurea
(2 x C-(H)J(C» + (1 x C-(H)(C)z(N» +
(2 x -eH3 corr (tertiary)) +
(1 xN-(H)(C)(CO) (amides, ureas»+(1 x CQ-(N)2) +
(1 x N-(H)2(CO) (amides, ureas»
Literature - Calculated = Residual
Gas phase
AHo =
-289.79
C4 H 10N2 0
Reference
AfHo =
-413.06
N-tert-Butylurea
CsHuN20
(3 x C-(H)3(C» + (1 x C-(Ch(N» + (3 x -eH3 corr (quaternary» +
(1 x N-(H)(C)(CO) (ami des. ureas)) + (1 x CQ-(N),) +
(1 x N-(H)z(CO) (amides, ureas»
Literature - Calculated = Residual
-296.02
6.23
Gas phase
AIB o =
- 314.03
AJlo =
- 330.45
--
Liquid phase
flrH o =
Solid phase
= - 389-49
-390.21
0.72
Reference
90KABIMIR
Liquid phase
AfHO
-417.28
----_.-
16.42
9OKAB/MIR
---------
-422.40
87SIM/KAB
Solid phase
ArHo =
c; -
-414.73
-430.42
15.69
87SIMIKAB
190.71
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
34. Ureas (24) -
Continued
TABLE
N,N' -(Di-tert-butyl)urea
C,HlON20
(6 X C-(Hh(C» + (2 X C-(Ch(N» + (6 X -cH3 corr (quat/quat» +
(2 x N-(H)(C)(CO) (amides, ureas» + (1 x CQ-{Nh)
Literature - Calculated =Residual
34. Ureas (24) - Continued
N' -Methyl-N,N-diphenylurea
C••H1.N10
(10 x C S-(H)(CB )2) + (2 x CB-(N)(CBh) + (1 X C-(Hh(N» +
(1 x N-(CBh(CO» + (1 x CQ-(N)z) +
(1 x N-(H)(C)(CO) (amides. ureas))
Reference
Literature-Calculated == Residual
Ga~
1013
Reference
rha§e
AfHo =
- 404.21
-400.38
-3.83
9OKAB/MIR
Solid phase
ArHo
Liquid phase
AfH o =
-106.80
-113.99
7.19
52MED{fHO
-504.00
N,N' -Dimethyl-N,N' -diphenylurea
Solid phase
AJlo = - 499.81
c;
=
(2 x C-(H)J(N» + (to x Cs-(H)(CB)2) + (2 x CB-(N» + (1 x CO-(Nh)
-514.58
288.42
14.77
+
87SIM/KAB
(2 x N-(C)(CB)(CO»
Literature-Calculated = Re.'~idual
Pbenylurea
C7HaN1 0
(5 x Cu-(H)(CB)2) + (1 x Cs-{N)(CBh) + (1 x N-(H)(CB)(CO» +
(1 x CO-(Nh) + (1 x N-(H)2(CO) (amides. ureas))
Literature - Calculated = Residual
=
c;
=
AfH o
-73.20
-67.78
-5.42
Literature-Calculated = Residual
-229.45
181.15
-2.05
N,N' -Diphenylurea
C 13H 12 N1 0
(10 x CB-(H}(CS)2) + (2 X C.,(N)(CB)2) + (2 x N-(H)(Cs)(CO» +
(1 x CO-(N)2)
Literature - Calculated = Residual
Reference
87KUUKIP
Solid phase
AfH o =
152.60
Reference
-147.99
-4.61
52MED(fHO
N,N' -Dietbyl-N,N' -diphenylurea
C17H 20N20
(10 x Cu-(H)(Csh) + (2 x Cs-(N» + (2 x C-(H)3(C» +
(2 x C-(H)2(C)(N» + (1 x CO-(N)2) + (2 x N-(C)(CB)(CO»
Literature-Calculated = Residual
Gas phase
AJr =
52MEDrrHO
N' -Ethyl-N,N-diphenylurea
C 15H.,N20
(10 x CB-(H)(CB)2) + (2 x CB-(N)(CBh) + (1 x N-(CS)2(CO» +
(1 x CO-(N)2) + (1 xN-(H)(C)(CO) (amides, ureas»+
(1 x C-(H)2(C)(N» + (1 x C-(H)3(C»
-127.09
Solid phase
AJlo =
- 231.50
Solid phase
Reference
Gas phase
ArlfO
Reference
Reference
-17.18
Solid phase
AfH o =
-132.30
Solid phase
AJlo =
-116.83
C: =
-125.30
269.30
8.47
-135.78
3.48
43PRO/GIL
87SIM/KAB
N' -(1-Naphthyl)-N,N-diphenylurea
CUH11N10
(17 x Cu-(H)(CS )2) +(3 x CB-(N»+ (2x CBrlCOF)(CB)2)+
(1 X N-(H)(C8 )(CO» + (1 x CO-(N)2) + (1 x N-(CB)2(CO»
N,N-Dipbenylurea
C13H12N20
(10 x Co-(H)(C8)z) + (2 X Cs-(N)(CS )2) + (1 x N-(CB )2(CO» +
(1 x CO-(N)z) + (1 x N-(Hh(CO) (amides, ureas»
Literature-Calculated =Residual
Solid phase
AfHo = -122.70
-122.70
0.00
Reference
Literature-Calculated == Residual
Reference
Solid phase
AfH o =
64.00
26.11
37.89
55TAV/LAM
52MED{rHO
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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1014
E. S. DOMALSKI AND E. D. HEARING
TABLE 34. Ureas (24) -
TABLE 35. Amino acids (38)
Continued
Tetraphenylurea
C15H lON1 0
(20 x CB-(H)(CB)2) + (4 x Cs-(N»+ (2x N-(CB)2(CO»+
(1 x CQ-(N)2)
Literature-Calculated = Resjdual
Literature - Calculated = Residual
Reference
Solid phase
ArHo =
168.00
88.20
Aminoethanoic acid; Glycine
ClHsN01
(1 x N-(H)2(C» + (1 x C-(H)2(CO)(N» + (1 x CO-(C)(O» +
(1 x Q-(H) (CO» + (1 x Zwitterion energy; aliphatic)
79.80
1897HAU
Acetylurea
C3H/iN1 0 1
(1 x C-(H)3(CO» + (1 x CQ-(C)(N» + (1 x N-(H)(COh) +
(1 x CQ-(N)2) + (1 x N-(H)2(CO) (amides, ureas»
Gas phase
&rH O =
- 375.30
Solid phase
&rH O =
- 528.10
C; ==
99.20
So ==
103.51
O
Literature - Calculated = Residual
Gas phase
&rHO = -441.16
Solid phase
&(Ho =
- 544.21
c;; =
-440.52
-540.49
127.98
-0.64
-3.72
Reference
&rS ==
&tG° ==
InKr ==
-375.39
0.09
77NGNSAB
-528.10
99.00
103.51
-535.19
-368.53
148.66
0.00
0.20
0.00
37HUF/FOX
60HUT/COL
6OHUT/COL
88IMNMUR
88IMNMUR
DL-2-Aminopropanoic acid; DL-Alanine
C3 H,N01
(1 x C-(H)3(C» + (1 x N-(H)2(C» + (1 x C-(H)(C)(CO)(N» +
(1 x CQ-(C)(O» + (I x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic) +
(1 X-CH3 corr (tertiary»
Literature - Calculated = Residual
Methylene-bis-(N,N'-dimethylurea)
C,H 16N40 1
(4xC-(H)3(N»+(4x-CH3 corr (quaternary»+
(2 x N-(Ch(CO» + (2 x CQ-(Nh) +
(2 x N-(H)(C)(CO) (amides, ureas» + (1 x C-(Hh(N)2)
Literature - Calculated = Residual
Reference
Gas phase
tJ.fHu =
-3I'n.~4
Gas phase
drH o ==
Solid phase
dcHo ==
- 563.58
C; ""
121.71
So ==
132.21
drSo ==
InKr
-546.16
-1.54
C6H,N30 J
=
- 589.70
Solid phase
AfH o = -677.92
-589.70
-677.92
0.00
0.00
-5.70
0.03
0.01
37HUF/FOX
37HUF/ELL
37HUF/ELL
N-Methylglycine; Sarcosine
C3 H,NOl
(1 x C-(H)3(C» + (1 x N-(H)(Ch) + (1 x C-(H)2(CO)(N» +
(1 x CQ-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
Reference
Reference
Gas phase
ArHo
=:
-557.88
121.68
132.20
-642.81
-366.23
147.73
90KAR/GUT
Trimethyl isocyanurate
(3 x CQ-(N)2) + (3 x C-(H)J(N» + (3 x N-(C)(CO)2) +
(1 x trimethyl cyan urate rsc)
Literature - Calculated = Residual
Reference
-435.51
d,<;o ==
Solid phase
&rHO =
- 547.70
Reference
Gas phase
AeRO = -367.30
-369.35
2.05
78SABILAF
Solid phase
-513.30
drH o
C; = 128.87
-520.74
126.45
7.44
2.42
77SABILAF
77SABILAF
88IMNMUR
88IMNMUR
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 35. Amino acids (38) -
4·Aminobutanoic acid
C4 H9 N01
(1 X N-(H)z(C» + (1 x C-(H)2(C)(N» + (1 x C-(H)2(C)2) +
(1 x C-(H)2(CO) (C» + (1 x CO-(C) (0» + (1 x O-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Li~e,rature -
Calculated = Residual
ArHo =
-443.06
135.40
Liquid phase
ArH o =
=
=
So =
ArSo =
AIG o =
So =
AlSO =
AIG o =
=
-588.46
142.84
150.26
-761.06
-361.55
145.85
10.56
55STR/SKU2
=
=
c; =
So =
ArS o =
AIGo =
InKr
=
Literature - Calculated = Residual
=
c;
66SKU/BON
Reference
-546.21
249.85
=
Liquid phase
AIH o
-541.08
265.94
279.72
-767.91
- 312.13
125.91
c;
=
-644.00
387.62
409.24
-1183.64
-291.10
117.43
=
So =
ArS o
AtG o
=
InKr
Solid phase
Solid phase
=
9.29
C 9 H l9N01
, 9-Arninononanoic acid
(1 x N-(H)2(C) + (1 x C-(H)z(C)(N» + (6 x C-(H)Z(Ch) +
(1 x C-(Hh(CO)(C» + (1 x CO-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
AcHo
-463.69
158.29
So =
ArS o =
AlGa
InKr =
AJ!'"
=
-676.69
208.60
219.29
-'-1100.97
-348.44
140.56
Gas phase
=
Liquid phase
c;
-667.40
Reference
Gas phase
AcHo
c; =
InK!
Literature - Calculated = Residual
c;
=
ArHo
So =
ArSo =
AIG o =
CsHUNOl
5-Aminopentanoic acid
(1 x N-(H)2(C» + (1 x C-(H)2(C)(N» + (2 x C-(H)z(C)z) +
(1 x C-(H)z(CO)(C) + (1 x CO-(C)(O» + (1 x O-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
ArH o
=
InKe
Solid phase
-577.90
c; =
InKf
-592.54
326.78
344.48
-975.78
- 301.61
121.67
c; =
Solid phase
ArH o
=
AIHo
-515.35
235.52
247.34
-663.98
-317.38
128.03
c; =
=
Reference
-504.95
204.07
c; =
Liquid phase
InKf
Literature - Calculated = Residual
Gas phase
=
c; =
ArHo
=
=
Continued
C7 H 1SN01
7-Arninoheptanoic acid
(1 x N-(H)z(C» + (1 x C-(H)z( C)(N» + (4 x C-(H)z( C)2) +
(1 x C-(H)2(CO)(C) + (1 x CO-(C)(O» + (1 x O-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Reference
Gas phase
So
ArS o
ArGO
TABLE 35. Amino acids (38) -
Continued
1015
-604.10
-617.87
164.76
173.27
-874.36
-357.07
145.04
13.77
55STR/SKI J2
licHo
=
C; =
So
ArS o
AIG'"
InKr
=
-727.80
-715.51
252.44
265.31
1327.57
-339.70
137.03
771
55STR/SKU2
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1016
TABLE
35. Amino acids (38) -
Continued
L-Valine
CsHuNOz
(2 x C-(H)3(C» + (1 x C-(H)(Ch) + (2 x -eH3 corr (tertiary» +
(1 x N-(Hh(C» + (1 x C-(H)(C)(CO)(N» + (1 x CO-(C)(O» +
(1 x O-(H)(CO» + (1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Gas phase
AIr =
AfHo
-481.20
Solid phase
=
c; =
SO =
ArS° =
ArGo =
35. Amino acids (38) - Continued
CJl13NOZ
2-Aminohexanoic acid; Norleucine
(1 x C-(H)3(C» + (3 x C-(Hh(Ch) + (1 x C-(H)(C)(CO)(N» +
(1 x N-(H)2(C» + (1 x CO-(C)(O» + (1 x O-(H)(CO» +
(1 x Zwitterion energy; aJiphatic)
Reference
Gas phase
AfHo
TABLE
-617.90
168.82
178.87
InKe =
-612.94
140.32
172.00
-875.63
-351.87
141.94
-4.96
28.50
8.87
57TSU/HUN
63HUT/COL
63l:1UT/COL
DL-uucine
CdluNO,
(2 x C-(H)3(C» + (1 x C-(H)(C»)) + (2 x -eH) corr (tertiary» +
(1 x C-(Hh(Ch) + (1 x C-(H)(C)(CO)(N» + (1 x N-(H)2(C» +
(1 x CO-(C)(O» + (1 x O-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
=
-495.14
Solid phase
AcHo = -639.10
c; =
SO
ArS°
ArGO
InKe
=
=
=
=
-643.77
187.44
210.81
-982.71
-350.87
141.50
4.67
4-Aminohexanoic acid
C"HI.JNO~
(1 x C-(H)3(C» + (2 x C-(Hh(Ch) + (1 x C-(H)(C)2(N» +
(1 x C-(H)2(CO)(C» + (1 x CO-(C)(O» + (1 x Q-(H)(CO» +
(1 x N-(H)2(C» + (1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
Literature - Calculated = Residual
55STR/SKU2
Reference
Reference
Gas phase
!lrHo =
Gas phase
!lIfO =
Solid phase
!lfHo = - 640.60
C; =
194.30
so =
207.10
!leSo =
!lrG°
=
InKf =
-494.35
179.96
C; =
-501.83
-642.35
162.24
1.75
32.06
37HUF/FOX
37HUF/ELL
195.01
12.09
37HUF/ELL
-988.93
-347.50
140.18
Liquid phase
!lfHo =
-572.54
300.28
C; =
so =
310.64
-873.30
-312.16
125.92
AeS°=
!l!]O =
InKf
DL-Isoleucine
CJl13NOZ
(1 x O-(H)(CO» + (1 x CO-(C)(O» + (1 x C-(H)(C)(CO)(N» +
(1 x N-(Hh(C» + (1 x C-(H)(C)3) + (1 x -eH3 corr (tertiary» +
(1 x C-(H)2(C)2) + (2 x C-(H»)(C» +
(1 X Zwitterion energy; aliphatic)
Literature - Calculated = Residual
Reference
=
Solid phase
!lrHo = - 646.18
-644.51
-1.67
55STR/SKU2
S-Aminohexanoic acid
CJl13NOz
(1 'X C-(Hh(C» + (1 'X C-(H)(Ch(N» +
(1 x -CH3 corr (tertiary» + (1 x N-(Hh(C» +(2 X C-(Hh(C)2) +
(1 x C-(H)2(CO)(C» + (1 x CO-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Gas phase
AJ/o=
Literature - Calculated = Residual
-499.57
Solid phase
AfHo
=
C; =
So =
AfSo =
!lrG°=
InKf =
Reference
Gas phase
-635.30
-640.01
162.24
195.01
-988.93
-345.16
139.24
4.71
57fSU/HUN
!lrHo =
C; =
-496.61
179.96
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
35. Amino acids (38) -
Continued
5-Aminobexanoic acid (Continued)
C~13NOz
(1 x C-(H)3(C» + (1 x C-(H)(Ch(N» +
(1 x -cH3 corr (tertiary» + (1 x N-(H)2(C) + (2 x C-(H)z(C)2) +
(1 x C-(H)2(CO)(C» + (1 X CO-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
Liquid phase
!J.rHo =
So =
!J.rS° =
Il,o°=
-574.72
300.28
3to.64
-873.30
-314.34
InKr -
126.80
c; =
Literature - Calculated = Residual
Gas phase
!J.rHo =
-647.62
-4.98
191.33
191.26
0.07
193.30
193.29
-1015.38
-344.88
0.01
c;
=
-646.85
3.56
DL-Serinc; 3-IIydroxy-:Z-aminopropanoie acid
55STR/SKU2
C.lH7NO.l
(1 x D-(H)(CO» + (1 x CD-(C)(O» + (1 x C-(H)(C)(CO)(N»
(1 x N-(H)2(C» + (1 x C-(H)2(O)(C» + (1 x Q-(H)(C» +
(1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
+
InK,
C.Hl..N,O,
DL-Lysine
(1 x Q-(H)(CO» + (1 x CQ-(C)(O» + (1 x N-(H)2(C» +
(1 x C-(H)(C)(CO)(N» + (3 x C-(H)2(C)2) + (1 x C-(H)2(C)(N» +
(1 x N-(H)z(C) (second, amino acids» +
(1 x Zwitterion energy; aliphatic)
Reference
Gas phase
!J.rHo =
-583.22
So =
!J.rS° =
!J.rG°=
InKe =
-737.96
105.40
128.86
-748.67
-514.74
207.64
5.26
26.81
78SAB/LAF2
75SPI/wAD
Solid phase
!J.eHo =
-678.69
C;
=
SO
=
tnKr
3-Hydroxy-2-aminobutanoic acid; DL-Threonine
C.. H,N03
(1 x C-(H)3(C» + (1 x C-(H)(0)( C)2 (alcohols, peroxides» +
(1 x -CH3 COIT (l~rtial)'» + (1 x Q-(H)(C» +
(1 x C-(H)(C)(CO)(N» + (1 x N-(H)2(C» + (1 x CD-(C)(O» +
(1 x D-(H)(CO» + (1 x Zwitterion energy; aliphatic)
Gas phase
!J.rlr =
Solid phase
IlfJr =
-758.80
C;
=
So =
IlfS o =
IlrG° =
InKr =
-786.62
155.70
167.77
-846.07
-534.36
215.56
=
6OPOM/MIG
-1.66
Literature - Calculated = Residual
Gas phase
!J.cHo =
27.82
-677.03
213.18
216.30
-1128.68
-340.51
137.36
6OPON/MIG
L-Aspartic acid
C..H,NO..
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (1 x C-(H)(C)(CO)(N» +
(1 x N-(H)z(C» + (1 x C-(H)z(CO)(C» +
(IX Zwitterion energy; aliphatic)
Reference
-620.94
Reference
-461.93
!J.rS° =
!J.tG° =
Literature - Calculated = Residual
6OPON/MIG
4OHUF/FOX
4OHUF/FOX
139.12
=
Literature - Calculated = Residual
Solid phase
!J.fH o = -732.70
C; =
132.21
Reference
-441.30
Solid phase
!J.rHo = -652.60
So =
IlfSo =
Il,o° ==
-643.29
Continued
C5H u Nz0 1
DL-Ornithine
(1 x N-(Hh(C) (second, amino acids» + (1 x C-(H)2(C)(N» +
(2 x C-(H)2(C)z) + (1 x C-(H)(C)(CO)(N» + (1 x N-(H)2(C» +
(1 x CQ-(C)(O» + (1 x D-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Reference
Solid phase
AfHo -
35. Amino acids (38) -
TABLE
1017
-804.37
Solid phase
ll.fH o = -973.28
155.18
C; =
So =
170.12
IlrS° =
!J.tC]0 =
InKe =
Reference
-972.45
165.73
154.15
-831.64
-724.50
292.26
-0.83
-to.55
15.97
36HUF/ELL
63HUT/COL2
63HUT/COL2
J. PhV8. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
1018
TABLE
35. Amino acids (38) -
Continued
L-Glutamic acid
CSH9N04
(2 x Q-(H)(CO» + (2 x CQ-(C)(O» + (1 x C-(H)2(C)2) +
(1 x C-(H)(C)(CO)(N» + (1 x N-(Hh(C» +
(1 x Zwitterion energy; aliphatic) + (1 x C-(H)2(CO)(C»
Literature - Calculated = Residual
Solid phase
fl.fHo = -1009.70
C; =
175.06
So =
188.20
d(So
fl.rG°
=
=
InK! =
-7.84
-12.59
11.04
Literature - Calculated = Residual
52TSUmUN
63HUT/COL2
63HUT/COL2
!leS o =
!ltGo
InKc =
-791.05
161.03
173.27
-843.62
-539.53
217.64
2.35
1.23
1.23
36HUF/ELL
32HUF/BOR
32HUFIBOR
L-Glutamine
CSH10N20J
(1 x O-(H)(CO» + (1 x CO-(C)(O» + (1 x C-(H)(C)(CO)(N» +
(1 x C-(H)2(CO)(C» + (1 x C-(H)2(Ch) + (1 x CQ-(C)(N» +
(1 x N-(Hh(CO) (amino acids» + (1 x N-(H)2(C» +
(1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
-459.80
203.01
213.64
-461.25
205.00
211.06
-859.53
-203.98
82.28
1.45
-1.99
2.58
52BREIDER
63COUHUT
63COUHUT
C,Hu N03
L-Tyrosine
(1 x O-(H)(CB» + (1 x Cr(O)(CBh) + (4 x Cr(H)(CB)2) +
(1 x CB-(c)(CBh) + (1 x C-(H)2(C)(CB» + (1 x C-(H)(C)(CO)(N» +
(1 x N-(Hh(C» + (1 x CO-(C)(O» + (1 x O-(H)(CO» +
(1 x Zwitterion energy, aromatic I)
Literature - Calculated = Residual
Reference
!lIH o :;:
-498.50
Solid phase
-685.10
deHo =
216.44
C; =
SO =
214.01
-666.03
213.83
-19.07
2.61
37HUF/FOX
63COUHUT
21R.52
-4.51
n~COT!HUT
!l(So ;;:
dlG o =
InKc =
-954.59
-381.42
153.86
2-Aminobenzoic acid
C 7H,N0 2
(4 x Cv-(H)(C»).,) + (1 x N-(H):,(l:lJ» + (1 x C;g-(N)(l:lJ):J) +
(1 x O-(H) (CO» + (1 x CQ-(O)(CB» + (1 x Cg-(CO)(CBh) +
(1 x Zwitterion energy, aromatic II) +
(1 xNH 2-COOH (ortho corr»
Literature - Calculated = Residual
Reference
Gas phase
deHo ==
deHo
-629.72
- 296.00
-290.61
-5.39
74SAB/CHA
-380.00
258.70
-0.40
71LEB/GUT
Liquid phase
Solid phase
InKr =
fl.rHo =
C; =
So =
fl.rS o =
fl.rG°=
InKr =
Reference
Gas phase
dtGo =
-319.64
Reference
-609.09
Solid phase
-788.70
dfHo =
Cop
159.80
So =
174.50
So =
AcS° -
Reference
Gas phase
Gas phase
!leHo =
C;
Literature - CaJcuJated = ResiduaJ
Solid phase
-1001.86
187.65
177.16
-944.95
-720.12
290.49
L-Asparagine
C4 HsNzOJ
(1 x Q-(H)(CO» + (1 x CQ-(C)(O»+ (1 x C-(H)(C)(CO)(N» +
(1 x C-(Hh(CO)(C» + (1 x CO-(C)(N» +
(1 x N-(H)2(CO) (amino acids» + (1 x N-(H)2(C» +
(1 x Zwitterion energy; aliphatic)
!lrHo
Continued
»
Gas phase
fl.rHo =
-825.00
35. Amino acids (38) -
DL-Phenylalanine
C!lHUN02
(5 x C B-(H)(CB)2) + (1 x C B-(C)(CB)2) + (1 x C-(H)2(C)(CB +
(1 x C-(H)(C)(CO)(N» + (1 x N-(Hh(C» + (1 x CO-(C)(O» +
(1 x O-(H) (CO» + (1 x Zwitterion energy, aromatic I)
Reference
Gas phase
fl.rHo =
TABLE
-825.50
184.18
195.06
-820.46
182.98
196.28
-956.92
-535.15
215.88
-5.04
1.20
-1.22
57fSU/HUN
63HUT/COL2
63HUT/COL2
/leHo =
C;
=
- 380.40
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 35. Amino acids (38) -
C,H,NOz
2-Aminobenzoic acid (Continued)
(4 x Ca-(H)(CS)2) + (1 x N-(H)z(Cs» + (1 x Cs-(N)(Csh) +
(1 x D-(H)(CO» + (1 x CQ-(O)(Cs» + (1 x Cs-(CO)(CS)2) +
(1 x Zwitterion energy, aromatic II) +
(1 xNHz-COOH (ortho corr»
Literature -:- Calculated = Residual
Solid phase
!lrHo = -400.90
165.27
c; =
So =
o
!lrS =
!ltf]D =
InKf =
0.83
0.00
-401.73
165.27
168.42
-629.55
-214.03
86.34
71LEB/GUT
26AND/LYN
»
Literature - Calculated = Residual
- 283.60
Liquid phase
!lfHo =
- 389.80
c; =
Solid phase
!lfHo =
-410.70
C; = 162.76
So =
!leS o
::;
!l,(;o =
tnKr =
-290.61
7.01
Continued
2-Aminobenzoic acid (Continued)
C,H,NOz
(4X CB-(H)(Csh) +(1 x N-(Hh(Cs »+ (1 x Cs-(N)(Csh) +
(1 x Q-(H)(CO» + (1 x CQ-(O)(CB» + (1 x CB-(CO)(CBh) +
(1 x Zwitterion energy, aromatic II) +
(1 x NHz-COOH (ortho corr»
Literature - Calculated = Residual
Reference
C,H,NOz
3-Aminobenzoic acid
(4 x Cs-(H)(CB)2) + (1 x Cs-(N)(Cs)z) + (1 x N-(H)2(CB» +
(1 x Cs-(CO)(CB)2) + (1 x CQ-(O)(CB + (1 x Q-(H)(CO» +
(1 X Zwitterion energy, aromatic II) +
(1 x NH2-COOH (meta corr»
Gas phase
!lrHD =
TABLE 35. Amino acids (38) -
Continued
1019
Solid phase
!ltHO = -412.80
177.82
c; =
So =
!leS o =
!ltG o =
InKr
-415.73
169.98
168.42
-629.55
-228.03
91.99
Reference
2.93
7.84
77NAB/SAB
26AND/LYN
C8H,N01
N-Phenylglycine
(5 x CB-(H)(CB)z) + (1 x CB-(N)(CB)2) + (1 x N-(H)(C)(CB» +
(1 x C-(H)z(CO)(N» + (1 x CD-(C)(O» + (1 x D-(H)(CO» +
(1 X Zwitterion energy, aromatic II)
Literature - Calculated = Residual
Reference
Reference
Gas pbase
!lrHD =
-267.89
Solid phase
!lrHD = - 402.50
C; =
176.60
-398.75
180.15
74SAB/CHA
-390.00
258.70
0.20
71LEB/GUT
-411.73
162.76
168.42
-629.55
-224.03
90.37
1.03
0.00
71LEB/GUT
26AND/LYN
-3.75
-3.55
04FIS/WRE
80SAB/SKO
Hippuric acid; N-BenzoyJgJycine
C,H,NOJ
(5 x CB-(H)(CB)z) + (1 x CB-(CO)(CB )2) + (1 x CQ-(CB)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x C-(Hh(CO)(N» +
(1 x CD-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy, aromatic II)
Literature-Calculated == Residual
Reference
Solid phase
4-Aminobenzoic: acid
C,H,N01
(4 x CB-(H)(CB)2) + (1 x CB-(N)(Cs)z) + (1 x N-(H)z(CB» +
(1 x CS-(CO)(CB)2)+ (1 X CQ-(O)(Cs » + (1 x Q-(H)(CO» +
(1 x Zwitterion energy, aromatic II)
Literature - Calculated = Residual
Gas pbase
!leHo =
- 296.70
-290.61
-6.09
Reference
!lfH o
C;
=:
=
-
608.90
214.35
-609.15
214.56
0.25
-0.21
C4HsN;103
Glycylglycine
(1 x N-(Hh(C» + (2 x C-(Hh(CO)(N» + (1 x CQ-(C)(N» +
(1 xN-(H)(C)(CO) (amino acids»+ (1 x CQ-(C)(O»+
(1 x O-(H)(CO)) + (1 x Zwitterion energy: aliphatic)
74SAB/CHA
Literature - Calculated = Residual
Liquid phase
!lcH°
= - 391.90
c; =
-392.00
258.70
0.10
61HUB/FRO
41HUF
71LEB/GUT
Gas phase
!lrHo =
-528.03
Solid phase
!lrHo =
- 747.68
C; = 163.97
-748.15
163.22
0.17
0.75
Reference
92DINDOM
69HUT/COL2
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1020
TABLE
35. Amino acids (38) -
Continued
DL-Alanylglycine
CSHIONz03
(1 x N-(H)2(C» + (1 x C-(H)(C)(CO)(N» + (1 x C-(H)3(C» +
(1 x -CH3 corr (tertiary» + (1 x CO-(C)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x C-(H)2(CO)(N» +
(1 x CQ-(C)(O» + (1 x Q-(H)(CO» +
(1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
!:..fHD =
-588.15
Ref
mce
62P~
l/ALE
-633.84
Solid phase
Solid phase
=
C; =
Literature - Calculated = Residual
Gas phase
=
!:..tH°
35. Amino acids (38) - Continued
N-Glycyl-DL-valine
(1 x N-(H)2(C» + (1 x C-(H)2(CO)(N» + (1 x CQ-(C)(I'
(I x N-{H){C)(CO) (amino acids» + {I x C-(H)(C)(COJ
(1 x CQ-{C)(O» + (1 x Q-(H)(CO» + (1 x C-(H)(C)3) +
(2 X C-(H)3(C» + (2 x -CH3 corr (tertiary» +
(1 x Zwitterion energy; aliphatic)
Reference
Gas phase
!:..fHD
TABLE
-777.80
182.83
-777.93
185.90
0.13
-3.07
42HUF
41HUF
DL-Alanyl-DL-alanine
C6H 12Nz0 3
(1 x N-(H)2(C» + (2 x C-(H)3(C» + (2 x -CH3 corr (tertiary» +
(2 x C-(H)(C)(CO)(N» + (1 x CQ-(C)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x CQ-(C)(O» +
(1 x Q-(H)(CO» + (1 x Zwitterion energy; aliphatic)
Literature - Calculated = Residual
-835.00
!:..fHD =
c;
=
-832.99
204.54
-2.01
~
Hi ppurylglycine
(5 x C B-(H)(CB)2) + (1 x C B-(CO)(CB)2) + (1 x CQ-(CB)(l
(2 x N-(H)(C)(CO) (amino acids» + (2 x C-(Hh(CO)(N
(1 x CQ-(C)(N» + (1 x CQ-(C)(O» + (1 x O-(H)(CO» of
(1 x Zwitterion energy, aromatic II)
Literature-Calculated =Residual
Reference
IH12Nz0 4
)+
t-
Reference
Solid phase
Gas phase
!:..fHD =
-648.27
Solid phase
!:..fHD =
- 807.32
c;
-807.71
!:..fHD
C;
0.39
=
- 832.00
278.00
-829.20
278.78
-2.80
-0.78
42HUF
41HUF
92DIA/DOM
208.!58
DL-Leucylglycine
CSH16N103
(2 x C-(H)3(C» + (1 x C-(H)(C)3) + (1 x -CH3 corr (tertiary» +
(1 x C-(Hh(C)2) + (1 x N-(H)2(C» + (1 x C-(H)(C)(CO)(N» +
(1 x CQ-(C)(N» + (1 x N-(H)(C)(CO) (amino acids» +
(1 x C-(H)2(CO)(N)) + (1 x CQ-(C)(O» + (1 x Q-(H)(CO») +
(1 x Zwitterion energy; aliphatic)
Glycylphenylalanine
CUH14NZ03
(1 x N-(H)2(C» + (1 x C-(H)2(CO)(N» + (1 x CQ-(C)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x C-(H)(C)(CO)(N» +
(1 x C-(Hh(C)(CB» + (5 x CB-(H)(CBh) + (1 x CB-(C)(CB)2) +
(1 x CQ-(C)(O)) + (1 x Q-(H)(CO)) +
(1 x Zwitterion energy, aromatic I)
Literature - Calculated;:; Residual
Reference
Gas phase
Literature - Calculated = Residual
Reference
=
Solid phase
!:..fHD;:;
-859.80
C; ;:;
256.34
=
-472.28
Solid phase
Gas phase
!:..fHD
!:..CHD
!:"rHo =
(;; =
-652.21
-860.06
226.46
0.26
29.88
-684.50
-681.30
-3.20
62PON/ALE
26':J.22
42HUF
41HUF
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
35. Amino acids (38) -
TABLE
Continued
AJanylphenylalanine
CllH16Nz03
(1 x N-(Hh(C» + (2 x C-(H)(C)(CO)(N» + (1 x C-(H)J(C) +
(1 x -CH3 corr (tertiary» + (1 x CO-(C)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x C-(Hh(C)(CB» +
(5 x C8 -(H)(CB)z) + (1 x CB-(C)(CB)2) + (1 x CQ-(C)(O» +
(1 x Q-(H)(CO» + (1 x Zwitterion energy, aromatic I)
Literature - Calculated = Residual
Reference
-532.40
Solid phase
/leHo = -710.40
c; =
-711.08
291.90
0.68
36. Nitroso (9)
Dimethylnitrosoamine
(2xC-(H)3(N»+(2x-CH3 carr (quaternary»+
(1 xN-(C)z(NO»
Literature - Calculated = Residual
-3.M
U.34
67KUR/PEP
Liquid phase
/lrHo =
-44.80
-45.00
0.20
67KOR/PEP
62PON/ALE
Nitrosobenzene
(5 x CB-(H)(CB}z) + (1 x C B-(NO)(C8 h)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
c; =
-931.13
356.12
90.55
Solid phase
/lrHo =
4.33
Valylphenylalanine
C14HzoNz03
(1 x N-(H)z(C» + (2 x C-(H)(C)(CO)(N» + (2 x C-(Hh(C» +
(1 x C-(H)(C)3) + (1 x -CH3 carr (tertiary» + (1 x CQ-(C)(N» +
(1 x N-(H)(C)(CO) (amino acids» + (1 x C-(H)2(C)(CB» +
(5 x CB-(H)(CB)2) + (1 x CB-(C)(CBh) + (1 x CQ-(C)(O» +
(1 x Q-(H)(CO» + (1 x Zwitterion energy, aromatic I)
Literature - Calculated = Residual
c; =
55.65
-85.65
30DRU/FLA
Reference
16.71
-0.11
74GOL/PEP
Liquid phase
/leBO =
-31.10
-31.09
-0.01
74GOL/PEP
4-Nitroso-t-naphthol
C1oH,N01
(6xCB-(H)(CBh)+(2 x CBr(CBF)(CB)z)+(l X CB-(O»+
(1 x naphthalene 2 sub) + (1 x Q-(H)(CB» + (1 x CB-(NO»
Literature - Calculated = Residual
-2.30
63PON/ALE
Reference
16.60
-575.83
-763.80
310.54
- 30.00
Literature - Calculated = Residual
62PON/ALE
Gas phase
/leBO =
Solid phase
/l(Ho = -766.10
Reference
N-Nitrosopiperidine
CSHlON10
(3 x C-(H)2(Ch) + (2 x C-(H)2(C)(N» + (1 x N-(C)z(NO» +
(1 x N-Nitrosopiperidine rsc)
-685.04
Solid phase
/leBo = - 926.80
Reference
- 3.3U
Glycylalanylphenylalanine
C14H1,N304
(1 x N-(H)2(C» + (1 x C-(H)z(CO)(N» + (2 x CQ-(C)(N» +
(2 x N-(H)(C)(CO) (amino acids» + (2 x C-(H)(C)(CO)(N» +
(1 x C-(H)3(C» + (1 x -CH3 carr (tertiary» + (1 x CQ-(C)(O» +
(1 x O-(H)(CO» + (1 x C-(H)2(C)(CB» + (5 x CB-(H)(CB)z) +
(1 x C8 -(C)(CB)z) + (1 x Zwitterion energy, aromatic I)
Gas phase
/lrHo =
CZH6NzO
Gas phase
/lfH" =:=
Gas phase
/leHo =
1021
Gas phase
/leHo =
Reference
- 20.50
-20.49
-0.01
68HAM/FAG
Solid phase
/lIHo = - 107.90
-107.87
-0.03
68HAM/FAG
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1022
TABLE 36. Nitroso (9) -
Continued
TABLE 37. Nitro compounds (50)
l,3,5-Cyclotrimethylenetrinitrosamine; R-salt
(3 X C-(H)2(N)2) + (3 x N-(C)2(NO» + (1 x R-salt rsc)
Literature-Calculated = Residual
Solid pbase
6.,H0 = \' , 282.30
C3~~'
Nitromethane
(1 x C-(H)3(N02), Nitrometbane),
0'
= 3
Literature - Calculated = Residual
Reference
Reference
Gas pbase
49MED(fHO
0.00
282.30
l,5-Dinitrosopentamethyleoetetramioe;
3,7-Dinitroso-l,3,5,7-tetraaubicydo[3.3.1] oooane
(5 x C-(H)2(N)2) + (2 x N-(C)3) + (2 x N-(Ch(NO»
(lxDINo-PMTA rsc)
CSH1oN,Ol
6.fHo =
-74.86
57.32
275.01
c; =
so =
!J.cS° =
!J..o0=
InKc =
-74.86
57.32
275.01
-227.38
-7.07
0.00
0.00
0.00
54MCCISCO
69STU/WES
69STU/WES
0.00
0.00
0.00
73LEB/RYA
47JON/GIA
47JON/GIA
2.85
+
Liquid pbase
Literature-Calculated = Residual
Reference
I1fHo
=
c; =
Solid pbase
A,H° =
228.70
0.00
228.70
56MED(fHO
Di.,. -propyldiazene N-oxide
CJll..N10
(2 x C-(H)3(C» + (2 x C-(Hh(C)2) + (2 x C-(H)2(C)(NA» +
(1 xNA-(C» + (1 xNA-(oxide)(C»
Literature - Calculated = Residual
- 112.60
105.98
171.75
So =
4.cS° =
6..00=
InKf =
-112.60
105.98
171.75
-330.64
-14.02
5.66
Dinitrometbane
(1 x C-(H)2(N02)2, Dinitromethane)
Reference
Literature - Calculated = Residual
Reference
Gas pbase
6.,H0
=
-31.00
Liquid pbase
6.,H0 =
- 82.70
-16.88
-14.12
-12.12
-70.58
81BYS
81BYS
Di-utt -butyldiazene N-oxide
(6x C-(H)3(C» + (2x C-(C)l(NA + (1 xNA-(C» +
(1 x NA-(oxide)(C» + (6 x -CH3 corr (quaternary»
Gas pbase
6.(Ho =
- 58.90
-58.90
0.00
71KNO/MIR
Liquid pbase
litHO =
-104.90
-104.90
0.00
71KNO/MIR
»
Literature - Calculated = Residual
Gas pbase
6.rH° = -107.60
-107.62
0.02
Trinitromethane
(1 x C-(H)(N02)3, Trinitromethane)
Reference
81BYS
Literature - Calculated = Residual
Reference
-0.30
-0.30
0.00
67MIR/LEB
- 32.80
-32.80
0.00
67MIR/LEB
Solid phase
6.,Ho =
- 48.00
-48.00
0.00
67MIR/LEB
Gas pbase
6.(Ho =
Liquid pbase
6.,H0 =
-153.50
-153.50
0.00
81BYS
Liquid phase
6.(Ho
1,4-Dicyanatobenzene; 1,4-Dkyanobenzene diN-oxide
(4 x Ca-(H)(CB )2) + (2 x Cs-(CNO»
Literature - Calculated = Residual
Reference
410.50
410.50
0.00
92ACR{fUC
Solid pbase
6.,H0 =
337.50
337.50
0.00
92ACR{fUC
Gas pbase
!J.,H0 =
=
T ..tranitrom ..than ..
(1 X C-(N02)4, Tetranitromethane)
Gas pbase
deHo =
CN..O.
Literature - Calculated = Residual
Reference
82.30
75LEB/MIR
82.30
0.00
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 37. Nitro compounds (50) - Continued
TABLE 37. Nitro compounds (50) - Continued
I-Nitrobutane (Continued)
C.JI,N01
(1 XC-(H)3(C» + (2 x C-(H)z(C)2) + (1 x C-(H)z(C)(N02)), (1 = 6
Tetranitrometbane (Continued)
(1 x C-(N02)4, Tetranitromethane)
Literature - Calculated = Residual
=
38.30
0.00
38.30
Nitroetbane
(1 x C-(H)3(C» + (1 x C-(H)2(C)(N02»,
=6
Literature - Calculated = ResiduaJ
Gas phase
I1rHo =
-102.30
78.20
c; =
SO =
315.43
I1tS° =
I1tG° =
InKr =
-102.76
78.87
316.02
-322.68
-6.55
Liquid phase
AJI" = -143.90
c; = 134.22
-141.11
134.22
75LEB/MIR
C1HsN01
(J'
49HOUDOR
69STU/WES
69STU/WES
-2.79
0.00
73LEB/RYA
66LIU/ZIE
2.64
1.Nitropropane
C3 H,N01
(1 x C-(H)3(C»+ (1 x C-(H)2(C)z)+ (1 XC-(H)2(C)(N02», a = 6
Gas phase
=
C; =
So =
I1 rSo =
AfRO
-12l.39
49HounOR
102.13
355.64
101.76
355.18
-419.83
1.78
-0.72
69STU/WES
69STU/WES
Liquid phase
ArHo = -167.20
c; =
-166.84
164.64
-0.36
Literature - Calculated = Residual
73LEB/RYA
Literature - Calculated = Residual
Gas phase
ArHo =
c; =
SO =
AtS° =
AtG° =
lnKr =
49HOIJDQR
Reference
-164.65
147.54
433.50
-614.13
18.45
-7.44
Liquid phase
ArHo = -215.40
c; =
-218.30
225.48
2.90
73LEB/RYA
2-Nitropropane
(2 x C-(H)3(C» + (1 x C-(H)(C)2(N02» +
(2 x -CH3 corr (tertiary», a = 18
Literature - Calculated = Residual
AfRO
c;
Reference
=
-139.00
-142.04
3.04
49HOLJDOR
=
101.50
347.69
101.()4
345.93
-429.08
-14.11
5.69
0.46
1.76
69STU/WES
69STU/WES
-182.08
1.78
58CAS/FLE
So =
ArS° =
I1tG°=
=
Liquid phase
AfHo =
-180.30
2-Nitrobutane
C.J{,N01
(1 x C-(H)z(C)z) + (2 x C-(H)3(C» + (1 x C-(H)(C)2(N0 2» +
(1 X-CH3 corr (tertiary», (1 = 18
Literature - Calculated = Residual
Reference
Gas phase
IltG° =
lnKr =
0.06
»,
InKe
I-Nitrobutane
C4H,N01
(1 x C-(H)3(C)) +(2 x C-(H)2(C)2) + (1 x C-(H)2(C)(N02», a = 6
So =
ArSo =
-192.57
195.06
I-Nitropentane
CsHuN01
(1 XC-(H)3(C» + (3 x C-(H)z(C)2) + (1 x C-(Hh(C)(N02 (1 = 6
Reference
123.AA
InKe =
c; =
c; =
Reference
Gas phase
-
I1tG° =
AJ/o=
Liquid phase
AfHo = -192.51
Reference
0.46
-0.67
-0.59
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Liquid phase
ArHo
1023
Reference
Gus phase
-143.90
124.89
394.47
-144.02
124.65
394.34
-516.98
10.12
-4.08
0.12
0.24
0.13
49HOUDOR
69STU/WES
69STU/WES
ArHo
c;
=
=
So =
AtS° =
IltG° =
loKe =
-163.60
123.47
383.34
-160.41
123.93
385.09
-526.23
-3.51
1.42
-3.19
-0.46
-1.75
49HOUDOR
69STU/WES
69STU/WES
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1024
TABLE
37. Nitro compounds (50) - Continued
2·Nitrobutant (Continued)
C4H,N01
(1 x C-(Hh(C)2) + (2 x C-(H)3(C» + (1 x C-(H)(C)2(N02» +
(1 X-CH3 corr (tertiary», (J = 18
TABLE
37. Nitro compounds (50) - Continued
1,1-Dinitropentane
CSH1eN104
(1 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(H)(C)(N02)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
tJ.rH°-
Liquid phase
afHo =
-207.50
-205.63
-1.87
Reference
Reference
140.95
49HOUDOR
Liquid phase
afHo
=
- 216.90
-213.60
-3.30
68LEB/RYA2
2-Methyl-2-nitropropane
(3 x C-(H)3(C» + (1 x C-(C)3(N02» +
(3x-CH3 corr (quaternary»
1,2-Dinilroethane
Literature - Calculated = Residual
Reference
Czll4N104
»+ (1 x NOr-N02 (corr, aliph, adjacent»
(2x C-(Hh(C)(N02
Literature - Calculated = Residual
Reference
Gas phase
afRO
=
-177.10
-177.11
0.01
70KNO/MIR
Gas phase
=
-101.00
c; --
106.28
afHo
Liquid pbalil;
il.,H o =
-217.20
-217.20
0.00
70KNO/MIR
Liquid phase
aeHo = -165.20
Solid phase
aeHo =
-229.80
-229.82
0.02
70KNO/MIR
c; =
-167.00
195.48
1.80
68LEB/RYA2
-178.00
-0.80
68LEB/RYA2
Solid phase
l,l-Dinitroetbane
(1 x C-(H)3(C» + (1 x C-(H)(C)(N02h) +
(1 x -CH3 corr (tertiary»
Literature - Calculated = Residual
afHo
Reference
=
-178.80
l,3-Dinitropropane
(1 x C-(Hh(C)2) + (2 x C-(Hh(C)(N02»
Literature - Calculated = Residual
Gas phase
afHo
=
Reference
-81.32
Gas phase
Liquid phase
aeHo =
-148.20
afHo
-138.59
-9.61
68LEB/RYA2
=
-141.63
129.17
c; =
Liquid phase
l,l-Dinitropropaoe
Cl ",N10 4
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)(C)(N02)2)
Literature - calculated = Residual
=
c; =
- 215.50
-212.73
225.90
-2.77
71LEB/GUT
Reterence
1,4-Dinitrobutane
(2 x C-(H)2(Ch) + (2 x C-(H)2(C)(N02
»
Gas phase
afHo =
afHo
-100.70
-99.69
-1.01
49HOUDOR
Literature - Calculated = Residual
Reference
Liquid phase
afHo =
- 163.20
-162.14
-1.06
68LEB/RYA2
Gas phase
IJ.{Ho
c;
=
=
-162.26
152.06
J. PhV8. Chem. Ret. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES Or- ORGANIC COMPOUNDS
TABLE 37. Nitro compounds (50) - Continued
TABLE 37. Nitro compounds (50) - Continued
C.JIaN1O..
1,4-Dinitrobutaae (Continued)
(2 x C-(H)2(Ch) + (2 x C-(H)z(C)(N02»
Literature - Calculated = Residual
Liquid phase " ,
AIr = -237.50
c;
=
0.96
-238.46
256.32
1025
l,2.Dinitrobenzene (Continued)
(4 x CB-(H)(CBh) + (2 x CB-(N02)(CBh) +
(1 x NO r N02 (ortho coer»
CAN1O..
Reference
Literature - Calculated = Residual
Reference
68LEB/RYA2
Liquid phase
ArRo =
21.21
21.29
-0.08
71LEB/RYA
-1.80
186.20
1.72
186.20
-3.52
0.00
71LEB/RYA
26AND
Solid phase
ArlI° =
-249.20
7.62
-256.82
68LEB/RYA2 '
Solid phase
ArRo =
c; =
C3H~lO~
l.2·Dinitropropane
(2 x C-(H)3(C» + (1 x C-(C)2(N02)2) +
(2 x -CH3 corr (quaternary»
Literature - Calculated == Residual
Reference
l,J.Dinitrobenzene
(4 x CB-(H)(CB)2) + (2 x CB-(N02)(CBh) +
(1 x N02-N02 (meta corr»
Literature - Calculated = Residual
CAN2O..
Reference
Gas phase
-122.14
ArlI°=
Gas phase
ArHo ==
Liquid phase
ArlI°== -181.20
-181.20
0.00
53.80
63.34
-9.54
50NIT{SEK2
-6.90
-10.46
3.56
71LEB/RYA
-27.40
188.28
-25.38
188.28
-2.02
0.00
71LEB/RYA
26AND
68LEB/RYA2
Liquid phase
ArHo
=
Solid phase
ArlI°=
c; ==
-192.50
206.27
-192.48
206.28
-0.02
-0.01
68LEB/RYA2
58BIUNOL
Solid phase
ArHo
=
c; =
C,HsN01
Nitrobenzene
(5 x CB-(H)(CB)2) + (1 x Cr(N02)(CBh)
Literature - Calculated = Residual
Reference
1,4-Dinitrobenzene
(4 x Cs-{H)(CB)2) + (2 x CB-(N02)(CBh)
CAN1O..
Literature - Calculated = Residual
Reference
Gas phase
ArlI°==
67.50
67.60
-0.10
71KUSIWAD
Gas phase
AcHo
=
52.34
Liquid phase
ArlI°=
c; ==
So =
AeS° ==
AtG°=
InKf =
12.50
186.70
224.30
12.50
186.70
224.30
-437.36
142.90
-51.64
0.00
0.00
0.00
l,2·Dinitrobenzene
(4 x CB-(H)(CB)2) + (2 x CB-(N02)(CB)2) +
(1 x NOz-N02 (ortho corr»
Literature - calculated = Residual
Gas phase
ArlI° =
71LEB/KATI
36PAR{fOD
36PAR{fOD
Liquid phase
ArHo =
c; =
So ==
AeS° =
A,G° ==
InKf =
-14.40
-23.96
237.32
275.38
-621.19
161.43
-65.12
9.56
-38.70
-38.88
0.18
71LEB/RYA
192.00
182.44
9.56
26AND/LYN
26AND/LYN
Cdl..N1O..
Solid phase
=
c; =
ArHo
Reference
So =
ArSo =
A,G° =
InKr =
311.92
-585.25
135.61
-54.10
96.34
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1026
TABLE
37. Nitro compounds (50) -
Continued
Gas phase
I!fH o =
Reference
70.10
70.08
0.02
78CUN/PAL
Liquid phase
I!cHo =
- 20.50
-19.92
-0.58
71LEB/RYA
-37.41
230.79
0.21
71LEB/RYA
Solid phase
I!fHo
=
c; =
- 37.20
37. Nitro compounds (50) -
Continued
I-Metbyl-l-nitrobenzenej l-Nitrotoluene
C,H,NO
(1 x C-(H)3(C»+ (4x Co-(H)(Co)2)+(1 x C B-(C)(CB)2)+
(I x Cs-(N02)(CB)2) + (1 x NOrCH, (ortltO corr»
1,3,5-TrinitrobeDzene
(3 X Cr(H)(CB)2) + (3 X Cr(N02)(CB )2) +
(3 X NOrN02 (meta corr»
Literature - Calculated = Residual
TABLE
Literature - Calculated = Residual
Solid phase
I!cHo =
Reference
-35.22
I-Methyl-3-nitrobenzene; 3-Nitrotoluene
C,H,N02
(1 x C-(H)3(C» + (4 x Cr(H)(CBh) + (1 x Co-(C)(CO)2) +
(1 x CB-(N02 )(CB)2) + (1 x NOrCH] (meta corr»
Literature - Calculated = Residual
J .iqujd ph::lse
I!fHo =
-31.50
-28.11
-3.39
Reference
71LENNEL
I-Nitronaphthalene
C1oH,N01
(7 X Cr(H)(CB)2) + (2 x CBr-(CBF)(CO)2) + (1 x C B-(N0 2)(CO)2) +
(1 x naphthalene 1 sub)
Literature - Calculated =Residual
Gas phase
l!r1fO =
149.70
135.42
14.28
Reference
I-Methyl-4-nitrobenzenej 4-Nitrotoluene
C,H,NO:&
(1 X C-(H)3(C» + (4 x Cr(H)(CBh)+(1 x CB-(C)(CB)2)+
(1 x CO-(N02)(CB)2)
Literature - Calculated =Residual
Reference
31.00
-4.17
70LENNEL
-8.90
71LENNEL
79RIC/SAV
50NIT/SEK2
Gas phase
I!fHo
Liquid phase
I!fHo =
c;
60.48
251.10
270.96
-544.23
222.74
-89.85
=
So =
I!tS° =
I!tG° =
loKr =
Solid phase
I!fHo =
c; -
42.60
1.19
c;
=
So =
-24.11
210.60
259.23
a"so -
--538.74
tltG°=
InKf =
136.52
-55.07
37BAD
196.47
So =
257.71
I!tS° =
I!tG°=
InKf
41.41
Liquid phase
I!fHo =
35.17
Solid phase
I!cHo =
-48.12
C;
172.38
-557.48
207.62
-83.75
=
So
I!tS°
I!f(;o
JnK{
=
=
=
-39.22
175.67
252.65
-545.32
123.37
-49.77
-3.29
I-Methyl-l-nilrobenzene; l-Nltrololuene
C,H,NOl
(1 x C-(H)3(C» + (4 x Co-(H)(CB)2) + (1 x CB-(C)(CB)2) +
(1 x Cs-(N0 2)(CB)2) + (1 x NOrCH3 (ortho corr»
Literature - Calculated = Residual
Reference
Nitromethylbenzenej Phenylnitromethane
C,H,NOl
(5 x CJr(H)(CB)2) + (1 x CB-(C)(CB)2) + (1 x C-(H)2(CB)(N02»
Literature - Calculated = Residual
Gas phase
I!Jr =
37.17
Gas phase
I!cHo
Liquid phase
I!fHo =
-9.70
Reference
-22.11
12.41
30.70
30.69
0.01
69PEP/LEB
Liquid phase
I! fHo =
- 22.80
-22.80
0.00
69PEP/LEB
71LENNEL
J. PhY8. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
37. Nitro compounds (50) - Continued
TABLE
Nitromethylbenzene; Pbenylnitromethane (Continued)
C7H7N01
(5 x CB-(H)(CB)2) + (1 x CB-(C)(CB)2) + (1 x C-(Hh(CB)(N02
»
Literature - Calculated = Residual
Reference
1027
37. Nitro compounds (50) - Continued
2,4,6-Trinitrotoluene (Continued)
C7HSN30 6
(1 x C-(H)3(C» + (2 x CB-(H)(CB)2) + (1 x CB-(C)(CB)2) +
(3 x CB-(NOz)(CB)z) + (3 x NOr N02 (meta corr» +
(2 x NO z-CH3 (ortho corr»
Literature - Calculated = Residual
Reference
Solid phase
AfHo =
Liquid phase
-34.45
AfH o
2,4-Dinitrotoluene
C7H6N10 4
(1 x C-(H)3(C» + (3 x CU-(H)(CB)2) + (1 x CB-(C)(CB)2) +
(2 x CB-(N0 2)(CB)2) + (1 x N0 2-CH3 (ortho corr» +
(1 x NOr N0 2 (meta corr»
Literature - Calculated = Residual
Reference
=
-52.53
Solid phase
AfH o
=
- 66.90
-68.78
1.88
39BUR!I1IO
2-Nitropbenol; o-Nitropbenol
CJfSN03
(4 x Cu-(H)(CB)Z) + (1 x Cu-(O)(CBh) + (1 x C.,(N02)(CB)2) +
(1 x O-(H)(CB» + (1 x NOrOH (ortho corr»
Gas phase
AfH o =
30.00
32.91
-2.91
77PEL
=
AfHo
-45.07
=
-129.00
-101.26
-27.74
92RIB/REI
-10.77
92RIB/REI
Liquid phase
Solid phase
AfH o =
Reference
Gas phase
Liquid phase
AfHo
Literature - Calculated = Residual
-65.80
-60.75
-5.05
43PRO/GIL
AfHo
=
-177.02
Solid phase
2,6-Dinitrotoluene
C,H6N1 0 ..
(1 x C-(H)3(C» + (3 x Cg-{H)(CU)2) + (1 x CB-(C)(CB)2) +
(2 x C8-(N02)(CB)2) + (2 x N0 2-CH3 (ortho corr» +
- 202.40
AcHo
191.63
(1 x NOz-NO z (meta corr»
Literature - Calculated =Residual
Gas phase
AfHo =
51.90
34.91
16.99
Reference
3-Nitrophenol; m-Nitrophenol
CJfSN03
(4 x CB-(H)(CB)2) + (1 x CB-(O)(CBh) + (1 x CB-(N02)(CB)z) +
(1 x O-(H)(CB + (1 x NOrOH (meta corr»
»
Literature - Calculated = Residual
Reference
105.50
-105.26
-0.24
92RIB/REI
-205.70
-204.63
-1.07
92RIB/REI
77PEL
Gos phose
AfH o =
Liquid phase
AfHo =
-43.07
Solid phase
AfHo
Solid phase
Af/r =
- 46.40
-56.75
10.35
=
49MED/THO
2,4,6-Trinitrotoluene
C7HsN306
(1 x C-(H)3(C» + (2 x Cg-{H)(CB)2) + (1 x CB-(C)(CB)2) +
4-Nitrophenol; p-Nitrophenol
CJf5N03
(4 x CB-(H)(Cu)z) + (1 x CB-(O)(CB)z) + (1 x C.,(N02)(CU)z) +
(1 XO-(H)(C8
»
(3 x C.,-(NOZ)(CB)z) + (3 x NOz-NO z (meta corr» +
(2 X NO:rCH3 (ortho corr»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phast:
AfHo
=
-112.10
-111.26
-0.84
92RIB/REI
Gas phase
Af/'r =
32.20
41.65
-9.45
77PEL
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMAlSKI AND E. D. HEARING
1028
TABLE
37. Nitro compounds (50) - Continued
4-Nitropbenol; p-Nitropbenol (Continued)
CJlsN03
(4 x CB-(H)(CB)z) + (1 x CB-(O)(CBh) + (1 x CB-(NOz)(CB)z) +
(1 x O-(H)(CB»
Literature - Calculated = Residual
TABLE
37. Nitro compounds (50) - Continued
2,4,6-Trinitropbenol; Picric acid
C~~307
(2 x CB-(H)(CB)Z) + (3 x CB-(NOz)(CBh) + (1 x Cs-(O)(CBh) +
(1 x Q-(H)(CB» + (3 x NOrNOz (meta corr» +
(2 x NOz-DH (ortho corr»
Reference
Literature - Calculated = Residual
Reference
Liquid phase
Air =
-193.02
248.37
228.73
-535.45
-33.37
13.46
c; =
So =
ArSo =
Af(r =
InKr =
Gas phase
ArHo =
Liquid phase
Solid phase
AcH° =
- 212.40
A.o°=
-204.63
160.44
231.67
-532.51
-45.86
InKc ,.,.
18.50
c; =
So
=
AeSo =
-88.78
-7.77
92RIB/REI
I1cHo=
-193.44
Solid phase
AeHo =
- 213.97
-216.19
(4 Y. C.,-(H)(C.,)z) + (1
CB-(NOz)(C.,h) + (1 x C.,-(N)(Ca)l) +
(1 x N-(H)2(CB» + (1 x NHr N02 (ortho corr»
Literature - Calculated = Residual
Gas phase
ArHo =
Reference
63.80
67.74
-3.94
58HOY/PEP
-0.24
71LEB/GUT
So =
ArS° =
A.o°=
-9.16
241.63
242.71
-579.99
163.76
InK. -
-66.06
-3.87
-6.08
71LEB/GUT
Reference
c; =
Gas phase
-105.52
-22.58
58HOY/PEP
Liquid phase
ArHo
=
-199.98
Solid phase
ArHo =
Solid phase
AcH° =
- 235.80
-217.16
-18.64
42BAD
C; =
So
- 26.10
164.40
=
ArS° =
A.o° =
2,6-Dinitrophenol
Cdl.N10..
(3 x Cr(H)(CB)2) + (2 x CB-(NOz)(CB)z) + (1 x CB-(O)(CB)z) +
(1 x Q-(H)(CB » + (1 x NOrNOz (meta corr» +
(2 x NO:z-{}H (ortlw
InKr
=
-22.23
170.48
233.89
-588.81
153.32
-61.85
Reference
3-Nitroaniline
C~202
(4 x Cs-{H)(CB)2) + (1 x Cs-{NOZ)(CB)z) + (1 x N-(H)z(CB» +
(1 x Cs-{N)(CB)z) + (1 x NHrNOz (meta corr»
Gas phase
Literature - Calculated = Residual
-97.80
26AND/LYN
~cc»
Literature - Calculated = Residual
AIr =
Y.
Literature - Calculated =Residual
Liquid phase
ArHo =
-9.40
-128.10
6OVOR/PRI
C~lOl
2-Nitroaniline
2,4-Dinitropbenol
Cdl.N10S
(3 X Cr(H)(CB)Z) + (2 x Cr(NOZ)(CB)z) + (1 x CB-(O)(CB)z) +
(1 X Q-(H)(CB» + (1 x NOrNOz (meta corr» +
(1 X NOrDH (ortho corr»
AcH° =
2.22
-95.52
-2.28
Gas phase
AIH o =
Liquid phase
AI/o=
-183.98
Solid phase
AJlo =
-209.90
-204.16
-5.74
Reference
58HOY/PEP
58.40
61.74
-3.34
73MAUGIG2
42BAD
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1029
TABLE 37. Nitro compounds (SO) - Continued
TABLE 37. Nitro compounds (50) - Continued
3-NitroaBiline (Continued)
C,",N101
(4 x CB-(H)(CB)2) + (1 x CB-(N02)(CB)2) + (1 x N-(H)2(CB» +
(1 x Cs-{N)(CB )2) + (1 x NH r N02 (meta carr»
l,3-Dinitroaniline (Continued)
CJl.sN30"
(3 x C B-(H)(CB)2) + (2 x CB-(N02)(CB)2) + (1 x N-(H)2(CB » +
(1 x CB-(N)(CBh) + (1 x NO r N0 2 (ortho corr» +
(1 x NH2-N02 (ortho corr» + (1 x NHz-N02 (meta carr»
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Reference
Uquid phase
t1,H0 =
c;
-14.40
=
So =
A,SO ""
t1t.G 0 =
InKf =
-15.16
241.63
242.71
-579.99
157.76
-63.64
0.76
71LEB/GUT
Liquid phase
4cHo =
-10.37
Solid phase
tJ.{Ho =
-11.70
c; =
-30.~6
18.96
62ZAK;ALE
205.07
Solid phase
=
=
-38.30
168.20
t1rSo =
t1t.G 0 =
InKf
-59.43
t1rH°
C;
SO
=
-28.23
170.48
233.89
-588.81
147.32
-10.07
-2.28
71LEB/GUT
26AND/LYN
2,4- Dinitroaniline
CJlsN30 ..
(3 x CB-(H)(CB)2) + (2 x CB-(N02)(CB)2) + (1 x N-(Hh(CB» +
(1 x Cr(N)(CB)Z) + (1 X C-(CB )(C)3) + (1 x NOrN02 (meta corr» +
(1 x NHz-NO z (ortho corr»
Literature - Calculated = Residual
Reference
CJl~lOZ
4--Nitroaailine
(4 X CII-(H)(CII)~) + (1 X CII-(NO~)(CD)~) + (1 X CD-(N)(~D)2) +
81.76
(1 x N-(H)2(CB»
Literature - Calculated:;::: Residual
Reference
Liquid phase
4cH o
=
-13.42
Gas phase
4rH°
=
58.80
Liquid phase
t1rH° =
-20.70
C; =
So =
t1fSo =
tJ.t.G 0 =
InK, =
71.74
-5.16
241.63
242.71
-12.94
-15.54
73MAUGIG2
Solid phase
t1{Ho =
-65.60
-26.19
-39.41
71LEB/GUT
2.S-Dinitroaniline
CJlIlN3 0 ..
(3 x CB-(H)(CB)2) + (2 x CB-(N02)(CB)2) + (1 x Cr(N)(CB)2) +
(1 xN-(H)2(CB»+(1 xNH2-N02 (ortho corr»+
(1 x NH2-N02 (meta corr»
-579.99
167.76
-67.67
Literature - Calculated = Residual
Solid phase
tJ.rH° =
- 42.90
C; =
169.03
So =
4(So =
4t.G° =
JnK,
=
-18.23
170.48
-24.67
-1.45
71LEB/GUT
26AND/LYN
233.89
-588.81
157.32
Gas phase
4{Ho
4fHo
c;
=
42.48
=
-55.62
292.25
293.79
=
So =
L\cS° =
CJI.sN304
l,3-Dinitroaniline
(3 x Cs-{H)(CB)2) + (2 x Cs-{N02)(CB)2) + (1 X N-(H)2(CB» +
(1 x Cs-{N)(CB)2) + (1 x NO:z-NOz (ortho carr» +
(1 x NHr-NO, (ortho corr» + (1 x NHr-NO~ (meta corr»
Literature - Calculated = Residual
4rH°=
86.48
Reference
Liquid phase
- 63.46
Gas phase
62ZAK;ALE
Reference
-764.41
IJ.'(r =
InKf =
172.29
-69.50
Solid phase
4[H o =
-44.30
C; =
So =
IJ.rS° =
4,G°=
InK!
=
-71.26
201.31
321.60
-731.60
148.36
26.96
62ZAK1ALE
-59.85
J. Phys. Chem. Ref. Data, Vo•• 22, No.4, 1993
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1030
E. S. DOMALSKI AND E. D. HEARING
TABLE
37. Nitro compounds (50) -
Continued
C~5N30~
2,6-DinitroaniHne
(3 x CB-(H)(CB)z) + (2 x Cs-(NOZ)(CB)z) + (1 x Cs-(N)(CB)z) +
(1 x N-(H)z(CB» + (1 x NOr N02 (meta corr» +
(2 x NHr N02 (ortho corr»
Literature - Calculated = Residual
Gas phase
dtll°=
Solid phase
dfH o =
- 50.60
c; =
-51.76
207.15
1.16
62ZAKJALE
C~5N30~
3,4-Dinitroaniline
(3 x Cs-(H)(CB)z) + (2 x CB-(NOz)(CB)z) + (1 x N-(H)2(CB» +
(1 x CB-(N)(CB)2) + (1 x NHz-NO z (meta corr» +
(1 x NOz-N02 (meta corr»
Literature - Pllculated = Residual
-38.12
Solid phase
l1J-fD =
- 32.60
c; =
-53.76
207.15
21.16
62ZAK/ALE
C~5N30~
3,s-Dioitroaniline
(3 x Cs-(H)(CB)2) + (2 x Cs-(NOZ)(CB)z) + (1 X Cu-(N)(CB)2) +
(1 X' N-(H)2(CD » + (1 X' NOz-NO z (ml!tfl corr» +
(2xNH2-NOz (meta corr»
Literature - Calculated = Residual
Gas phase
d,H° =
-48.12
Solid phase
drHo =
- 38.90
-63.76
66.22
-45.58
Solid phase
-83.60
!lfH o =
c; =
-63.79
249.66
24.86
62ZAKJALE
Reference
-24.52
78CUN/PAL
-19.81
49MEDrrOM
»
.Literature - Calculated = Residual
Reference
Gas phase
deHo =
-285.01
Liquid phase
deHo =
- 378.80
c; =
-380.80
254.39
2.00
71LEB/RYA
Solid phase
deHo =
- 398.48
c; =
191.63
So =
dcS° =
dtG° =
InKe =
-400.38
176.94
255.45
-616.99
-216.42
87.30
1.90
14.69
71LEB/RYA
26AND/LYN
3·Nitrobenzoic acid
C~5NO~
(4 x Cu-(H)(CBh> + (1 x Cu-(NOz)(Csh) + (l x Cu-(CO)(CBh) +
(1 X CO-(O)(CB» + (1 X Q-(H)(CO» + (1 X NOrCOOH
(meta corr»
Literature - Calculated = Residual
207.15
Continued
C7HsNO~
2-Nitrobenzoic acid
(4 x Cu-(H)(CB)2) + (1 x Cs-(NOZ)(CB)z) + (1 x CB-(CO)(CB)2) +
(1 x CO-(O)(CB + (1 x O-(H)(CO» + (1 x NOrCOOH
(ortho corr»
47.48
Liquid phase
d,Jl° =
C3 -
Reference
41.70
Liqujd phase
dfHo =
Reference
57.48
Liquid phase
!ltll° =
Literature - Calculated = Residual
Gas phase
drH o =
-36.12
37. Nitro compounds (50) -
2,4,6-Trinitroaniline; Pieramide
C~N~06
(2 x CB-(H)(CB)2) + (1 x Cs-(N)(CB)z) + (3 x CB-(NOz)(CB)z) +
(1 x N-(H)z(CB»+ (3 x NOz-N02 (meta corr» +
(2xNH2-N02 (ortho corr»
Reference
59.48
Liquid phase
!lrH o =
TABLE
Gas phase
dfHo =
-296.01
Liquid phase
AfH o =
-394.70
c; =
-394.AA
254.39
0.10
Reference
71LER/RYA
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
37. Nitro compounds (50) -
Continued
3·Nitrobenzoic: acid (Continued)
C~sNO..
(4 x Ca-{H)(CB)2) + (1 x CB-(N02)(CB)2) + (1 x C B-(CO)(CB)2) +
(1 x CQ-(O)(CB» + (1 X O-(H)(CO» +
(1 x NOrCOOH (meta corr»
Literature - Calculated = Residual
TABLE
1031
38. Nitrites (3)
Methyl nitrite
(1 x C-(H)3(O» + (1 x O-(C)(NO», a
=3
Literature - Calculated = Residual
Reference
Reference
Gas phase
~eHo
~rHo
=
c; =
SO
=
C; =
Solid phase
- 414.01
=
173.22
~rS°=
~rG°=
InKe =
-411.38
176.94
255.45
-611.25
-229.13
92.43
-2.63
71LEB/RYA
So =
-3.72
26AND/LYN
~tS° =
-65.40
63.22
284.30
~t.G0=
InKe
=
-66.49
63.22
284.30
-115.57
-32.03
12.92
1.09
0.00
0.00
62RAY/GER
69STU/WES
69STUlWES
EthyJ nitrite
CzHsONO
(1 x C-(H)3(C» + (1 x C-(H)2(O)(C» + (1 X O-(C)(NO»
4-Nitrobenzoic acid
C 7HsNO..
(4 x CB-(H)(CBh) + (1 x CB-(N02)(CB)2) + (1 x CB-(CO)(CB)2) +
(1 x CO-(O)(Co» + (1 x O-(H)(CO»
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Reference
Gas phase
~rHo
=
-101.25
C; =
-99.39
83.55
-1.86
-129.91
2.31
56GRA
Gas phase
~clr
=
-310.01
Liquid phase
"drHo = - 127.60
59GRA!WIL
Liquid phase
~Jr.
= - 392.20
c; =
-410.80
254.39
18.60
71LEB/RYA
n- Propyl nitrite
Solid phase
6.J/0 =
- 426.90
C; =
180.33
So =
~fSo =
6..0 0 =
InKr =
C3H,oNO
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(H)2(O)(C» +
(1 X O-(C)(NO»
-425.38
176.94
255.45
-616.99
-241.42
97.39
-1.52
3.39
71LEB/RYA
26AND/LYN
Literature - Calculated = Residual
Gas phase
AcHo =
-125.94
C; =
Liquid phase
AfHo =
-159.00
Reference
-120.02
106.44
-5.92
59GRA/WIL
-155.64
-3.36
59GRAlWIL
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1032
TABLE 39. Nitrates (6)
Methyl nitrate
(1 XC-(H)3(O»+(1 xO-{C)(N02»,
(J'
TABLE 39. Nitrates (6) - Continued
n- Propyl nitrate (Continued)
C3 H,oN01
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x o-(C)(N0 2 (J' = 6
=6
Literature - Calculated = Residual
»,
Reference
Literature - Calculated = Residual
Gas phase ,
!J.Jlo = -123.00
c; =
76.48
So =
301.88
!J.tS° =
!J.tG°=
InKf =
Liquid phase
!J.fHo = -157.10
157.19
c; =
So =
216.98
ArSo =
!J.tG°=
InKe =
-121.97
77.19
304.34
-198.05
-62.92
25.38
-1.03
-0.71
-2.46
-156.57
132.88
210.80
-291.59
-69.63
-0.53
24.31
6.18
58RAY/OGG2
69STU/WES·
69STU/WES
Liquid phase
AeHo = -214.51
c; =
So
!J.tS°
AtG°
InKe
58RAY/OGG2
53GRAlSMI
53GRAlSMI
Literature - Calculated = Residual
Reference
=
11- Prnpyl
0.77
-0.16
0.55
57GRNPRA
69STU/WES
69STUlWES
Gas phase
AfH o = -191.00
120.67
c; =
So =
373.21
!J.tS°=
1.96
166.52
~.7R
54GRA/SMT
243.39
-395.31
-74.51
3.81
54GRNSMI
nitrate
ArGO
InKr
=
=
-
57GRNPRA
69STUIWES
69STUIWES
-229.54
-0_16
S7FAI/SKI
194.92
268.79
-506.22
-3.82
88LUS/RUB
88LUS/RUB
-5.59
-7R61
31.71
Ethylene glycol dinitrate; EGDN
(2 x C-(H)2(O)(C» + (2 x O-(C)(NO z» +
(2 x (ONO z)-(ON02 ) (aliphatic corr»
C1H.N1O,
::lOJ)6
C 3 H"oNO:
Literature - Calculated,.",. Residual
So =
!J.rS°=
Liquid phase
!J.rHe = -229.70
c; = 191.10
So ==
263.20
!J.tS° ==
A,f;°=
JnKe =
-2.79
-0.03
3.48
Reference
57FAI/SKI
-192.37
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(H)2(O)(C» +
(1 X O-(C)(N02», (J' = 6
c; =
=
=
-188.21
120.70
369.73
-405.28
-67.37
27.18
Literature - Calculated = Residual
Gas phase
AcH° =
C3H,oN02
»
InKf
-154.87
97.52
347.77
-290.93
-68.13
27.48
57FAI/SKI
Isopropyl nitrate
(2X C-(H)3(C» + (1 x C-(H)(O)(C)2 (ethers,esters» +
(1 x o-(C)(N02 + (2 x -CH3 corr (tertiary», (J' = 18
A,G°
Liquid phase
!J.Jlo= -190.41
170.30
c; ==
So =
247.20
AfSo =
!J.tG°=
InKf
=
3.59
Literature - Calculated = Residual
»,
154.10
97.36
348.32
=
28.09
Ethyl nitrate
C1HsON01
(1 x C-(H)J(C» + (1 x C-(H)2(O)(C» + (1 x Q-(C)(N02 (J' = 6
Gas phase
!J.Jr ==
c; =
So =
!J.fSo =
AtG° ==
inKr ==
=
=
-218.10
196.94
275.77
-499.24
-69.25
27.94
Reference
173.89
-175.50
1.61
121.29
385.35
120.41
386.93
-388.08
0.88
-1.58
Reference
Reference
Gas phase
!J.fHo =
-189.30
-195.02
5.72
77PEL
Liquid phase
!J.rHo =
- 255.80
-257.72
1.92
34TOM(fAK
57GRAlPRA
69STU/WES
69STU/WES
-59.79
24.12
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
39. Nitrates (6) -
TABLE
Continued
40. Nitramines (to)
Nitrourea
(1 x N-(H)2(CO) (amides, ureas» + (1 x CQ-(Nh) +
(1 x N-(H)(CO)(N02»
Glyceryl trinitrate; Nitroglycerine
(2 x C-(Hh(O)(C» + (3 x O-(C)(N02» +
(1 x C-(H)(O)(C)2 (ethers,esters» +
(3 x (ONOz)-(ONO z) (~liph~tic corr»
Literature-Calculated = Residual
'literature - Calculated = Residual
1033
Reference
Reference
Solid phase
AfRO
Gas phase
AIr
-279.70
-279.09
-0.61
88MIR/KOR
Liquid phase
AfRO =
-371.70
-371.78
0.08
88MIR{KOR
=
= - 282.30
-282.35
0.05
49MEDtrHO
Methyldinitramine
(1 x C-(H)J(N» + (1 x -CH3 corr (quaternary» +
(1 x N-(C)(N02)2)
Literature - Calculated = Residual
Gas phas.e
(:,.rHo =
Reference
53.50
53.48
0.02
87MIR/KOR
1.50
1.50
0.00
87MIR/KOR
T.iquiri pha"e
AfRO ==
Methylenedinitramine; MEDINA
(1 x C-(H)2(N)2) + (2 X N-(H)(C)(N02»
CH.N..O..
Literature-Calculated = Residual
Reference
Solid phase
AfRO
==
-~7.90
-,QOO
1.10
Dimethylnitramine
(2 x C-(H)~(N» + (2 x -CH~ corr (quaternary» +
(1 x N-(C)2(N02»
Gas phase
AfRO =
54MURJGOL
CaILN20 2
Literature - Calculated =Residual
Reference
-5.00
0.64
71MATN'Y
-12.72
71MATN'Y
-5.64
Liquid phase
ArHo ==
-54.00
.~----
Solid phase
AfHo =
-74.90
- -
--
-62.18
Ethylenedinitramine; Haleite
(2 x C-(H)2(C)(N» + (2 x N-(H)(C)(N02»
Literature-Calculated = Residual
Reference
Solid phase
6.cHt> =
c;
-104.60
-101.00
-3.60
73KRI/LIC
175.30
J. Phys. Chem. Ref. Data, Vol. 22. No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1034
TABLE 40. Nitrramines (10) - Continued
TABLE 40. Nitramines (10) - Continued
C4H 1oN10l
Diethylnitramine
(2 x C-(H)3(C» + (2 x C-(H)2(C)(N» + (1 x N-(C)2(N02»
Literature - Calculated = Residual
1,3,5,7-Cydotetramethylenetetranitramine;
Octogen; HMX
(4 x C-(H)2(N)2) + (4 x N-(C)2(N0 2» + (1 x HMX rsc)
C.JI.NsOs
Reference
Literature - Calculated = Residual
Reference
248.90
249.00
-0.10
78CUN/PAL
87.90
88.00
-0.10
73KRIILIC
Gas phase
flJlo =
- 53.10
Liquid phase
flfH o = -106.20
-53.12
-106.82
0.02
0.62
58CAS/FLE
58CAS/FLE
Gas phase
flfH o =
Solid phase
flfHo =
CSIIION10l
(3 x C-(H)2(C)2) + (2 x C-(H)2(C)(N» + (1 x N-(C)2(N02» +
(1 X N-Nitropiperidine rsc)
N.Ni...."pipcridi ..e
Ljt~ratun~ - Calculal~d -- R~sjdual
Rcfcccncc
N-Methyl-N-nitro-(2,4,6-trinitro)aniline; Tetryl;
Tetralite
C7HsNsOs
(2 x CB-(H)(CB)2) + (1 x CB-(N)(CB )2) + (3 x CB-(N02)(CB)2) +
(1 x N-(C)(CB)(N02» + (1 x C-(H)J(N»
Literature - Calculated = Residual
Reference
162.80
162.71
0.09
78CUN/PAL
52.00
52.31
-0.31
73KRIILIC
29.00
29.07
-0.07
73KRI/LIC
Gas phase
6.rH° =
- 44.40
-44.40
0.00
71MATN'Y
Gas phase
flfHo
=
Liquid phase
flfH o
=
- 92.90
-92.90
0.00
71MATN'Y
Liquid phase
flfH o =
Solid phase
flfHo
=
-107.75
-107.75
0.00
87MES{fOD
Solid phase
flfHo =
l,3,5-Cydotrimethylenetrinitramine;
Hexogen; RDX
(3 x C-(H)2(N)2) + (3 x N-(C)2(N0 2» + (1 x RDX rsc)
C3~N606
Literature - Calculated = Residual
Reference
205.30
206.00
-0.70
7HCUN/PAL
71.00
72.00
-1.00
73KRI/LIC
Gas phase
flfHo =
Solid phase
flfHo =
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUND!)
TABLE 41. Cyclic CHNO (3)
Succinimide
(2 x C-(H)2(CO)(C»
(1 x succinimide rsc)
TABLE
C..HsNO z
+ (2 x CO-(C)(N» + (1 x N-(H)(CO)2) +
Metbsnetbiol
(1 X C-(H)3(S»
42. Thiols (31)
CH,.S
+ (1 x S-(C)(H», 0' = 3
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
ArHo =
- 375 .50
0.00
9OMEN/PIL
c; =
66COUSKI
So =
AtS° =
A"G°
InKf =
Solid phase
AfHo ==
-459.10
-459.10
Reference
Reference
Gas phase
AfJ/o =
-375.50
1035
0.00
Glutarimide
CSH7 NOz
(2 X C-(H)z(CO)(C» + (1 X C-(H)z(C)2) + (2 X CQ-(C)(N» +
(1 X N-(H)(CO)2) + (1 X g1utarimide rsc)
Literature - Calculated = Residual
Reference
-22.Q7
-23.62
0.65
50.25
255.06
51.49
255.86
-43.08
-1.24
61 GOOILAC
-0.80
69STUlWES
69STUlWES
0.85
61 GOO/LAC
-to.78
4.35
Liquid phase
ArHo ==
- 46.70
-47.55
87.82
169.25
-129.69
-8.88
3.58
c;
so
==
==
IlrS° ==
AtG° =
InKf =
Gas phase
AfHo ==
- 393.60
-393.60
9OMEN/PIL
0.00
Ethanethiol
(1 X C-(H)3(C» + (l x C-(H)2(C)(S»
CzH~
+ (l X S-(C)(H», 0' ==
3
Solid phase
AJfO
=
-487.70
N,N-Bisuccinimide
(4 X C-(H)2(C)(CO»
(2 X succinimide rsc)
-487.64
+ (4 X CQ-(C)(N»
+ (2 X
Literature - CalcuJated = Residual
9OMEN/PIL
-0.06
CaHaNzO..
N-(CO)2(N» +
Gas phase
AfHo =
C; =
SO =
ArS°
Uterature-Calculated == Residual
-46.11
72.68
296.10
-46.79
72.39
297.73
-137.52
-5.79
2.33
=
Reference
Ar(r =
InKe =
66COUSKI
Liquid phase
0.68
Reference
0.29
-1.63
52MCC/SCO
69STUIWES
69SYU/WES
Solid phase
6.(Ho ==
-709.36
-709.36
0.00
AeHo
-73.60
-74.32
C; =
117.86
112.00
0.72
5.86
57MCC/HUB
52MCC/SCO
SO
207.02
210.34
-3.32
52MCc/SCO
=
ArS° ==
AtG° ==
InKf =
-224.91
-7.26
2.93
I-Propanethiol
(1 x C-(H)3(C»
(1 x S-(C)(H»,
+ (1 x C-(H)z(C)2) + (1 X C-(H)2(C)(S» +
C1
C3HaS
= 3
Literature - Calculated = Residual
Reference
Gas phase
/lfHo =
C/~
So =
AfSo =
AtG° =
JnKf =
-67.86
-67.42
-0.44
56PEN/SCO
94.77
95.28
-0.51
69STUlWES
336.39
336.89
-234.67
2.55
-1.03
-0.50
69STUlWES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1036
TABLE 42. Thiols (31) - Continued
TABLE 42. Thiols (31) -
I-Propanethiol (Continued)
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(Hh(C)(S» +
(1 x S-(C)(H», 0' = 3
Literature - Calculated = Residual
Liquid phase
-99.90
6. rH o =
c; = 144.56
So =
242.50
6. rS o =
6.rG°=
InKe
=
-100.05
142.42
242.72
-328.84
-2.01
0.81
0.15
2.14
-0.22
54HUB/WAD
56PEN/SCO
56PEN/SCO
So =
!:J.eS o =
!:J.rG°=
InKe =
-88.07
118.16
375.22
Liquid phase
6. eHo =
-124.70
C; =
172.30
So =
275.98
!:J.rS o =
6.tG o =
InKe
=
Literature - Calculated = Residual
Gas phase
llrH o = -128.99
164.05
c; =
So =
454.30
!:J.rS o =
!:J.tGo =
lnKe
Literature - Calculated";' Residual
C; =
I-Hexanethiol
(1 x C-(H)3(C»+ (4 x C-(Hh(Ch)+ (1 x C-(H)2(C)(S» +
(1 x S-(C)(H», (J" = 3
Reference
I-Butanethiol
(1 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(S» +
(1 x S-(C)(H», (T = 3
Gas phase
!:J.rHo =
C3HsS
-88.05
118.17
376.05
-331.82
10.88
-4.39
-0.02
-0.01
-0.83
-125.78
172.84
275.10
-432.77
1.08
-0.54
0.88
C4 H 10S
=
Liquid phase
!:J.rHo =
-175.70
C; = 230.71
so -
Reference
57SCO/FIN
69STU/WES
69STU/WES
Continued
343.21
!:J.rS o =
!:J.1G o =
InKe =
3.25
-1.31
Reference
-129.31
163.95
454.37
-526.13
27.55
-11.12
0.32
0.10
-0.07
660SB/DOU
69STU/WES
69STU/WES
-177.24
233.68
1.54
-2.97
66GOO/DEP
70FIN/MCC
339.86
3.35
70FIN/MCC
-640.63
13.76
-5.55
I-Heptanethiol
(1 x C-(H)3(C» + (5 x C-(H)2(Ch)+ (1 x C-(H)2(C)(S» +
(1 x S-(C)(H», 0' = 3
Literature - Calculated = Residual
58HUB/GOO
57SCO/FIN
57SCO/FIN
C..HJ4S
Gas phase
!:J.eHo =
-150.00
C; =
186.94
So =
493.25
!:J.rS o =
!:J.tGo =
InKr =
-149.94
186.84
493.53
-623.28
35.89
-14.48
-0.06
0.10
-0.28
C 7H16S
Reference
660SB/DOU
69STU/WES
69STU/WES
Liquid phase
I-Pentanethiol
(1 x C-(H)J(C» + (3 x C-(H)2(C)2) + (1 x C-(H)z(C)(S»
(1 X S-(C)(H», 0' = 3
Literature - Calculated = Kesidual
CsHuS
+
Keierence
ArHo =
c;
=
So =
!:J.eS o =
- 200.50
-202.97
2.47
259.32
375.35
264.10
372.24
-744.56
19.02
-7.67
-4.78
3.11
I1 t(j" =
InKe =
Gas phase
I1rH o =
-110.10
141.21
C; =
So =
415.29
!:J.rS o =
!:J.1G o =
InKr =
Liquid phase
!:J.rHo = -152.10
201.17
C; =
So =
310.37
o
!:J.eS =
A1Go =
InKe
=
-108.68
141.06
415.21
-428.97
19.22
-7.75
-1.42
0.15
0.08
-151.51
203.26
307.48
-536.70
8.51
-3.43
-0.59
-2.09
2.89
65FIN/HOS
69STU/WES
69STU/WES
1-0ctanethiol
(1 x C-(H)3(C» + (6 x C-(H)2(C)2) + (1 x C-(Hh(c)(S» +
(1 x S-(C)(H», 11 = 3
Literature - Calculated = Residual
54HUB/CAT
52FINSCO
52FIN/SCO
66GOO/DEP
70FIN/MCC
70FIN/MCC
Gas phase
!:J.rHo = -170.21
209.79
C; =
So =
532.20
!:J.1S o =
!1IGo =
InKe =
-170.57
209.73
532.69
-720.43
44.23
-17.84
0.36
0.06
-0.49
CSHlSS
Reference
69STU/WES
69STU/WES
69STU/WES
J. Phya. Chem. Ref. Data. Vol. 22. NO.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
42. Thiols (31) -
Continued
TABLE
Continued
+
I-Hexadecanetbiol
(1 X C-(H)3(C» + (14 x C-(H)z(C)2) + (1 x C-(H)z(C) (S» +
(1 x S-(C)(H», 0' = 3
Reference
Literature - Calculated == Residual
1.Octanetbiol (Continued)
(1 x C-(Hh(C» + (6 x C-(H)2(C)2) + (1 x C-(H)2(C)(S»
(1 x S-(C)(H», C1 = 3
Literature - Calculated =Residual
42. Thiols (31) -
1037
CSHlSS
Cl~:WS
Reference
, .iqllid pha!:e
6.J[0==
==
Gas phase
-228.70
294.52
404.62
-848.49
24.28
-9.79
c;
So ==
AeS° =
=
InKr =
/ltG°
AeH o ==
c; =
So =
AeS° =
ArGO =
InKf =
I-Nonanetbiol
(1 x C-(H)J(C» + (7 x C-(H)2(Ch) + (1 x C-(H)2(C)(S» +
(1 x S-(C)(H)), cr = :\
Literature - Calculated = Residual
~HloS
Reference
-335.10
392.75
843.79
-335.61
392.85
845.97
-1497.64
110.91
-44.74
0.51
-0.10
-2.18
69STUlWES
69STUlWES
69STUlWES
Liquid phase
A,H o
=
c; =
so =
AcS° =
Apo =
-434.54
537.88
663.66
-1679.94
66.33
-26.76
InKr =
Gas phase
AJ[° =
C; =
So
-191.20
232.62
571.85
-817.58
52.56
-21.20
-190.83
232.67
571.16
6.r,S0 =
A,G° =
InKe
=
0.37
0.05
-0.69
69STU/WES
69STU/WES
69STU/WES
l·Eicosanetbiol
(1 x C-(H)3(C» + (18 x C-(H)2(C)2) + (1 x C-(Hh(C)(S»
(1 x S-(C)(H», 0' = 3
Literature - Calculated == Residual
C:zaHtzS
+
Reference
Liquid phase
6.J[0==
Gas phase
-254.43
324.94
437.00
-952.42
29.54
-11.91
C; =
So ==
6.cS° ==
6.tG°==
InKr ==
l-Decanetbiol
(1 x C-(H)3(C»
(1 x S-(C)(H»,
ArHo ==
C;
sa
=
-417.56
484.26
999.60
fleS°=
flrG a =
InKr ==
CloHuS
+ (8 x C-(H)2(C)2) + (1 x C-(H)2( C)(S» +
C1
=
== 3
Liquid phase
Il rHo =
C;
Reference
Ar,S° =
Apo =
InKr =
Gas phase
6. rHo ==
- 211.46
C; ==
255.56
So ==
610.11
6.r,S0 =
AtG°==
InKe =
Liquid phase
IlcHo ==
- 276.50
c; =
sa ==
flrSo ==
fltG°=
InKr ==
-211.83
255.51
611.01
-914.73
60.90
-24.57
0.37
0.05
-0.90
-280.16
355.36
469.38
-1056.35
34.79
-14.03
3.66
69STU/WES
69STU/WES
69STU/WES
66GOO/DEP
0.57
-0.15
-3.01
1,2-Ethanedithiol
(2 x S-(C)(H» + (2 x C-(Hh(c)(S»
Gas phase
Il rHo =
C;
=
69STIJIWES
69STU/WES
69STIJ/WES
-537.46
659.56
793.18
-2095.67
87.36
-35.24
=
So =
Literature - Calculated = Residual
-418.13
484.41
1002.61
-1886.24
144.25
-58.19
CJl4S,
Literature - Calculated = Residual
Reference
-9.70
62MAN/SUN
-9.06
93.32
-0.64
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1038
TABLE
42. Thiols (31) - Continued
TABLE
1,l-Etbaaeditbiol (Continued)
(2 x s-(C)(H» + (2 x C-(H)2(C)(S»
1,s-Pentaneditbiol (Continued)
(2 x S-(C)(H» + (3 x C-(H)2(C)2) + (2 x C-(H)2(C)(S»
Literature - Calculated = Residual
Liquid phase
d,JfO =
- 54.40
c; =
So =
d,s° =
dtG°=
InKe =
-53.42
151.04
254.08
-213.22
10.15
-4.10
42. Thiols (31) - Continued
-0.98
Reference
62MAN/SUN
Literature - Calculated = Residual
Liquid phase
dlHo = -130.30
c; =
So
A,s°
dtG°
InKI
1,3-Propanedithiol
(2 x s-(C)(H» + (1 x C-(H)z(C)z) + (2 x C-(H)z(C)(S»
Literature - Calculated = Residual
Reference
=
=
=
=
-130.61
242.30
351.22
-525.01
25.92
-10.46
0.31
Reference
62MAN/SUN
2-Propanetbiol
(1 x S-(C)(H» + (2 x C-(H)3(C» + (1 x C-(H)(C)z(S» +
(2X-CH3 corr (tertiary», C1 = 9
Literature - Calculated = Residual
Reference
Gas phase
drffO =
c;
-29.70
=
-29.69
116.21
-0.01
62MAN/SUN
Gas phase
AfHo =
c;
Liquid phase
drf/° =
-79.40
c;
=
So =
d,s° =
dtG°=
InKe =
-79.15
181.46
286.46
-317.15
15.41
-6.22
-0.25
62MAN/SUN
1,4-Butaneditbiol
(2 x S-(C)(H» + (2 x C-(H)z(C)2) + (2 x C-(H)2(C)(S»
Literature - Calculated = Residual
Gas phase
dfHo =
c; =
- 50.40
-50.32
139.10
-O.OS
=
So =
d,s° =
dtG°=
InKf =
-76.23
95.98
324.30
Liquid phase
AIHo = -105.90
C; =
145.35
So =
233.55
A,s° =
dtG°=
InKI =
-76.28
97.51
326.68
-244.88
-3.27
1.32
0.05
-1.53
-2.38
54MCClFIN2
69STUIWES
69STUIWES
-105.59
142.08
235.94
-335.62
-5.53
2.23
-0.31
3.27
-2.39
54HUB/WAD
54MCClFIN2
54MCClFIN2
Reference
62MAN/SUN
2-Butanethiol
(1 x S-(C)(H» + (2 x C-(H)3(C» + (1 x C-(H)2(C)2) +
(1 x C-(H)(Ch(S» + (1 x -CH3 corr (tertiary», C1 ;;: 9
Literature - Calculated = Residual
Liquid phase
drHo = -105.70
c; =
So =
d,s° =
dt<]° =
InKr =
-104.88
-0.82
62MAN/SUN
211.88
31S.84
-421.08
20.67
-S.34
Reference
Gas phase
=
=
-71.00
-70.95
161.99
58MCCIFIN
69STU/WES
69STUIWES
Liquid phase
AfHo =
-131.00
c; =
171.21
So =
266.35
A,s° =
AtG° =
InKI =
-129.14
172.50
268.32
-439.55
1.91
-0.77
-1.86
-1.29
-1.97
58HUB/GOO
58MCCIFIN
58MCCIFIN
=
So =
Literature - Calculated = Residual
c;
-2.25
-1.11
0.89
d,s° =
dtG°=
InKI =
-94.65
120.40
365.84
-342.03
7.33
-2.96
c;
I,S-Pentaneditbiol
(2 x S-(C)(H» + (3 x C-(H)2(C)z) + (2 XC-(H)2(C)(S»
dJr
Gas phase
AfHo =
-0.05
62MAN/SUN
Reference
-96.90
119.29
366.73
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
42. Thiols (31) -
Continued
TABLE
Reference
....
c; ==
So ==
drS o ==
AtG" InKr =
Literature - Calculated = Residual
Reference
162.80
160.59
2.21
198.95
295.60
200.08
281.37
-562.81
7.21
-2.91
-1.13
62SCO/DOU
74MES/FIN
74MES/FIN
Liquid phase
Gas phase
~iHo
Continued
2.Methyl.2-butanethiol (Continued)
(3 x C-(H)3(C»+(1 x C-(H)2(Ch) + (1 x S-(C)(H»+
(1 x C-(C)3(S»+ (2x-CH3 corr (quaternary», C7 ;: 81
2-Methyl-l-propaDethiol
(1 x s-(C)(H» + (1 x C-(H)z(C)(S» + (1 x C-(H)(C)3) +
(2 X -CH3 corr (tertiary» + (2 X C-(H)3(C», 0' == 9
Literature - Calculated;: Residual
42. Thiols (31) -
1039
-97.24
118.32
362.88
Liquid phase
-132.00
dJft1 ==
171.88
c; ==
So ==
266.35
!lrS" ==
==
InKr ==
d~o
·94.74
118.20
362.31
-345.56
8.29
-3.34
-2.50
0.12
0.57
-131.06
169.86
269.75
-438.12
-0.43
0.18
-0.94
2.02
-3.40
S8HUB/GOO
69STU/WES
69STU/WES
!:.cH o
c; =
So ==
dfSo
!:.IGo
InKe ==
58SCO/MCC
58SCO/MCC
58SCO/MCC
3-Methyl-l-butanethiol
C5HuS
(1 x S-(C)(H» + (2 x C-(H)3(C» + (1 x C-(H)z(C)(S» +
(1 x C-(H)2(C)2) + (1 x C-(H)(Ch) + (2 x -CH3 corr (tertiary»
Literature - Calculated = Residual
Gas phase
4rHo = -114.90
C;
2-Methyl-2-propanetbiol
(1 x s-(C)(H» + (3 X C-(H)3(C» + (1 x C-(C)3(S» +
(3x-CH" corr (quatemWY»t <T = 81
Literature - Calculated == Residual
Gas phase
drHo =
-109.60
C; =
120.%
So ==
338.02
d,s° ==
dfCr ==
InKr ==
-108.30
119.97
337.71
-370.16
2.06
-0.83
14.23
-1.30
0.99
0.31
Reference
53MCC/SCO
69STU/WES
69STU/WES
=
0.47
72G002
2.49
0.05
-3.64
72G002
141.09
Liquid phase
drHo =
- 154.30
c; ==
200.33
So ==
298.49
I::..,s0 =
d,G° =
InKf
-115.37
Reference
=
-156.79
200.28
302.13
-542.05
4.82
-1.95
74MES/FIN
74MES/FIN
Cyclopentanethiol
(1 x S-(C)(H» + (1 x C-(H)(C)z(S» + (4 x C-(H)z(C)l) +
(1 x Cyclopentane (sub) rsc), C7
1
C.5HJoS
=
Liquid phase
dfHo ==
-140.50
CI'o ==
SO =
dr,S° ==
175.06
246.44
-1.25
169.66
5.40
53MCC/SCO
248.99
-2.55
53MCC/SCO
58HUB/GOO
-458.88
-2.44
0.98
d~o=
InKr
-139.25
=
Literature - Calculated == Residual
Gas phase
dfH o =
C;
So
drSo
6.~o
l-Metbyl-2-butanethiol
(3 x C-(H)3(C» +(1 x C-(H)2(C)2) +(1 x S-(C)(H» +
(1 x C-(C)3(S» + (2 x-CH3 corr (quaternary», 0' = 81
Literature - Calculated ~ Residual
CsHuS
Reference
Gas phase
Apo
C; =
So =
drS° =
-127.03
143.51
386.94
-124.37
142.86
376.87
-467.31
.fl.~o==
14.%
InKr ==
-6.03
-2.66
0.65
10.07
62SCO/DOU
69STU/WES
69STU/WES
=
=
=
=
-47.91
107.91
361.41
InKe ==
Liquid phase
AcHo
-89.50
C; =
165.23
So ==
256.86
4 rS o
ArGO
InKf =
Reference
-50.21
109.74
365.34
-348.27
53.63
-21.63
2.30
-1.83
-3.93
61BERISCO
69STU/WES
69STU/WES
-85.34
-4.16
-2.25
1.35
61BER/SCO
61 BER/S CO
61BER/SCO
167.48
255.51
-458.10
51.24
-20.67
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1040
TABLE
42. Thiols (31) -
Continued
TABLE
Cyciohexanethiol
(1 X s-(C)(H» + (1 X C-(H)(C)2(S» + (5 X C-(H)2(C)2) +
(1 X Cyclohexane (sub) rsc)
Literature - Calculated =Residual
CJl12S
c;
=
Liquid phase
AJlo = -140.70
C; = 192.63
S" =
258.'7
ArS° =
AtG° ...
-90.78
137.68
-5.32
720002
-136.72
195.01
-3.98
-2.38
256.34
2.23
720002
67MESrrOD
67MESrrOD
-593.58
40.26
-16.24
=
Literature - Calculated =Residual
C; ...
So ...
AfSo ==
AtG° ...
InKf ...
-121.97
143.32
0.67
-160.15
199.94
295.35
-548.83
3.48
-1.41
1.35
720002
720002
=
AtG° ...
InK! =
-1.99
720002
-154.61
200.28
0.21
72G002
=
302.13
:...542.05
7.00
-2.82
2,3-Dimethyl-2-butanethiol
CJI••S
.(4xC-(H)3(C»+(1 X C-(H) (C)3) + (2x-CH3 corr (tertiary» +
(1 xS-(C)(H»+(1 xC-(C)3(S»+(1 x-CH3 corr (tert/quat»
Literature - Calculated =Residual
Reference
AfHo ==
ep
-147.90
-144.37
-3.53
72G002
-2.61
720002
165.7H
-
-
Liquid phase
AfHo = -187.20
C;
-184.59
227.52
308.40
-672.09
15.79
-6.37
2-Methyl.2-pentanethiol
CJI ••S
(3 X C-(H)3(C» +(1 X C-(C)3(S»+ (2x-CH3 corr (quaternary» +
(2 x C-(H)2(Ch) + (1 x S-(C)(H»
Literature - Calculated =Residual
Reference
Reference
Oas phase
-129.00
Liquid phase
AfHo = -165.40
=
-113.11
141.09
ArS° ==
AtG°
A,p°==
InKc ==
Gas phase
So
AfSo
s..
==
So ==
AcS o =
Literature - Calculated =Residual
==
C;
·g
2,2-Dimethyl-l-propanethiol
CsHuS
(3 x C-(H)3(C» + (1 x C-(C)~) + (3 X-CH3 corr (quaternary» +
(1 X C-(H)2(C)(S» + (1 x S-(C)(H»
c;
Reference
Gas phase
-121.30
Liquid phase
AfHo = -158.80
=
C; =
-115.10
Liquid phase
AcHo = -154.40
Reference
Gas phase
AJlo
AfHo =
C; ==
InKf ==
3-Methyl-2-butanethiol
CSH12S
(3 X C-(H)3(C» + (1 x C-(H)(C)3) + (2 x -CH3 corr (tertiary» +
(1 x s-(C)(H» + (1 x C-(H)(C)2(S» + (1 x -CH3 corr (tertiary»
AJlo ==
C; ==
Literature - Calculated = Residual
Gas phase
- 96.10
=
InKf
Continued
2-Methyl-l-butanethiol
CsHuS
(2 x C-(H)3(C» + (1 X C-(H)2(C)2) + (1 X C-(H)(C)3) +
(1 X-CH3 corr (tertiary» + (1 X C-(H)2(C)(S»+ (1 XS-(C)(H»
Reference
Oas phase
AJr
42. Thiols (31) -
=
-125.79
140.38
-3.21
720002
AfHo
-164.72
195.20
278.29
-565.89
4.00
-0.68
720002
Liquid phase
AfHo
-188.30
-1.61
-148.30
c; =
C;
So ==
AcS° =
AtG° =
ln1(f
=
-145.00
165.75
-3.30
720002
-186.32
230.50
313.75
-666.74
12.47
-5.03
-1.98
720002
J. Phya. Cham. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Benzenetbiol
(1 x s-(CB)(H»
42. Thiols (31) -
Continued
TABLE
CdLS
+ (1 x CB-(S» + (5 x CB-(H)(CBh),
Literature - Calculated = Residual
(J'
= 2
c; =
So =
AtS° =
ArGO =
inK! =
112.40
104.89
336.85
112.40
104.89
336.85
-121.36
148.58
-59.94
0.00
0.00
0.00
63.70
173.22
222.80
-235.41
0.00
0.00
0.00
56SCO/MCC
69STU/WES
69STU/WES
Liquid phase
AfHo
c;
=:
So =
tleS° =:
u
AcG ==
InKe ==
63.70
173.22
222.80
56SCO/MCC
56SCO/MCC
56SCO/MCC
133.1S9
Literature - Calculated =Residual
AfHo =
C,H,S
-37.53
74.10
285.80
c; =
So
ArS°
tlrG°
InKf
=
=
=
=
Reference
-37.53
74.10
285.80
-149.45
7.03
0.00
0.00
0.00
57MCCIHUB
69STU/WES
69STU/WES
0.00
0.00
0.00
57MCCIHUB
420SBIDOE
420SB/DOE
-2.84
Liquid phase
A,H o =
-65.40
C; ==
So ==
ArS° ==
-65.40
118.11
118.11
196.40
196.40
-238.85
AtG"==
5.81
=
-2.34
Ethyl methyl sulfide
(1 x C-(H)3(C» + (1 x C-(H)3(S»
(1 x S-(Ch), C1 = 9
Reference
+ (1 x C-(H)2(C)(S» +
Literature - Calculated = ResiduaJ
Reference
Oas phase
92.80
92.80
0.00
720002
36.20 .
A,Ho ""
C; ""
Liquid phase
tlJlo ""
C:a~S
= 18
Literature - Calculated = Residual
lQKt
-54.01
Benzyl mercaptan
(1 x s-(C)(H» + (1 x C-(H)2(CB)(S» + (1 x CS-(C)(CB)2) +
(5 x C B-(H)(CB)2)
Gas phase
tlJlo ""
(J'
Gas phase
Gas phase
AIr =
43. Sulfides (32)
Dimethyl sulfide
(2 x C-(H)3(S» + (1 x S-(C)2)'
Reference
1041
36.20
0.00
72G002
So =
AtS° ""
A,G° =
InKf =
-59.62
95.10
333.10
-60.70
95.00
333.43
-238.13
10.30
-4.15
1.08
0.10
-0.33
-92.17
142.29
237.49
-334.07
7.43
-3.00
0.57
2.35
1.51
51SCO/FIN
69STIJ/WES
69STU/WES
Liquid phase
AcHo =
- 91.60
C; =
144.64
239.00
So =
tltS° =
11.0°=
inKf
=
S4HUB/wAD
SlSCO/FIN
SlSCO/FIN
DJethyl sulfide
CdI.eS
(2 x C-(1I)3(C» + (2 x C-(H)2(C)(S» + (1 x 5-(C):z), a == 18
Literature - Calculated =Residual
Reference
Gas phase
tlfH o =
-83.74
117.03
S'"
368.00
C; =
AtS°
A,G°=
JTiKr =
-83.87
115.90
369.54
0.13
1.13
1.54
52SCO/FIN2
69STUIWES
69SlUlWES
-338.33
17.00
-6.86
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1042
TABLE 43. Sulfides (32) -
Diethyl sulfide (CoDtiDued)
(2 x C-(H)3(C» + (2 x C-(H)2(C)(S»
Continued
TABLE 43. Sulfides (32) -
C.,HloS
+ (1 x S-(C)2), (J
Literature - calculated = Residual
= 18
Continued
Butyl methyl sulfide
(1 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)3(S»
(1 x C-(H)z(C)(S» + (1 x S-(C)z), (J = 9
Reference
Literature - Calculated = Residual
Liquid phase
4#° =
.... 119.40
c; =
171.42
So =
269.28
4,s° =
4f(r :;;;
InK, :;;;
-118.94
166.47
278.58
-429.29
9.05
-0.46
4.95
-9.30
58HUB/GOO
52SCOJFIN2,
52SCOJFIN2
-3.65
Isopropyl methyl sulfide
(2 x C-(H)3(C» + (1 x C-(H)3(S» + (1 x C-(H)(C)2(S»
(1 x s-(C)2) + (2 x -oI3 corr (tertiary», (J' = 27
Literature - Calculated =Residual
C4Hl~
+
Reference
Gas phase
4[Ho =
-102.17
C; :;;;
140.75
So =
411.80
4rS° =
4,0°=
InKe :;;;
Liquid phase
4cHo =
-142.90
C; =
200.92
So =
307.48
4rS° =
4tG°=
InK! =
Gas phase
4#° =
c; :; ;
So :;;;
-90.42
117.15
359.30
4 rSo =
4,0° =
InK( =
-90.19
120.12
362.39
-345.48
12.82
-0.23
-2.97
-3.09
55 MCC/FIN
69STU/WES
69STU/WES
4tS° =
4,0°=
InK, :;;;
-101.96
140.78
411.75
-432.43
26.97
-10.88
-0.21
-0.03
0.05
61MCC/FIN
69STU/WES
69STU/WES
-143.63
203.13
302.25
-541.93
17.95
0.73
-2.21
5.23
61 MCC/FIN
61MCC/FIN
61 MCC/FIN
-7.24
Ethyl propyl sulfide
(2 x C-(H)3(C» + (1 x C-(H)2(Ch) + (2 x C-(H)2(C)(S»
(1 x S-(Ch), (J = 9
-123.44
172.37
263.09
-444.78
9.17
-3.70
-1.26
0.01
0.00
58HUB/GOO
55MCC/FIN
55MCC/FIN
Gas phase
4cHo =
C;
So _
Reference
104.60
139.12
414.10
4rS° =
4tG°=
Methyl pmpyl 5ulrade
(1 x C-(H)3(C» + (1 x C-(H)3(S» + (1 x C-(H)Z(C)2) +
(1 x C-(H)z(C)(S» + (1 x s-(C)z), (J = 9
Literature - Calculated = Residual
Reference
Liquid phase
4 rHo =
-144.80
C; =
198.41
So =
309.53
4rS° =
4f(r =
InKe =
Gas phase
l1rH°=
-81.76
-81.33
-0.43
57SCOIFIN
So :;;;
117.36
371.70
117.89
372.59
-335.28
-0.53
-0.89
69STU/WES
69STU/WES
4rS o =
l1rG°"'"
InKf :;;;
18.63
104.50
138.79
414.46
-429.72
23.62
-9.53
-0.10
0.33
-0.36
61 MCC/FIN
69STU/WES
69STU/WES
144.67
196.89
310.96
-533.22
14.31
-5.77
-0.13
1.52
-1.43
61 MCC/FIN
61MCCIFIN
61MCCIFIN
Butyl ethyl sulfide
(2 x C-(H)3(C» + (2 x C-(H)2(C)Z) + (2 x C-(H)z(C)(S»
(1 x S-(C)z), CT "'" 9
Liquid phase
4#° = -118.50
C; :;;;
171.63
So :;;;
272.54
+
-7.52
Literature - Calculated = Residual
6(So -
+
Literature - Calculated - Residual
InKf =
4,(J° =
InK! =
Reference
-5.17
Liquid phase
4#°:;;; -124.70
C; = 172.38
So =
263.09
C; =
+
-117.90
172.71
269.87
-438.00
12.69
-5.12
-0.60
-1.08
2.67
58HUB/GOO
57SCO!FIN
57SCO/FIN
Gas phase
ilcHo =
-125.19
C; =
161.96
SO _
lleS o =
4,0° =
InKc =
453.00
-125.13
161.68
-0.06
453.62
-- 0.62
0.28
Reference
62MAC/MAY
69STU/WES
69STU/WES
-526.87
31.96
-12.89
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 43. Sulfides (32) -
TABLE 43. Sulfides (32) - Continued
Continued
Butyl etbyl sultide (Continued)
(2 x C-(H)3(C» + (2 x C-(H)2(C)2) + (2 x C-(Hh(C) (S»
(1 x S-(Ch), a = 9
Literature - Calculated = Residual
Liquid phase
172.30
A.r1/ 0 c; ==
SO ==
6rS° ==
A.,o0 -
InKr ==
-170.40
227.31
343.34
-637.15
19.57
-7.89
CJf14S
+
DipropyJ sulfide
(2 x C-(H)3(C» + (2 x C-(H)2(Ch) + (2 x C-(Hh(C)(S» +
(1 x S-(C)2), a = 18
Reference
-1.90
62MAC/MAY
Gas phase
AeHo ==
c; =
So ==
6rS° ==
ArG Q
InKc =
Diisopropyl sulfide
(4 x C-(H)3(C» + (2 x C-(H)(Ch(S» +
(4 x -eli3 corr (tertiary» + (1 x 8-(C)2),
CJl14S
C1
=
Literature - Calculated = Residual
1043
162
Reference
CiH'4S
Literature - Calculated = Residual
Reference
125.35
161.21
448.36
Liquid phase
AcHo =
-169.90
c; =
225.48
SO =
338.28
AfSo =
A{;o =
InKe =
125.13
161.68
447.86
-532.63
33.67
-13.58
-0.22
-0.47
0.50
61 MCCIFIN
69STU/WES
69STU/WES
-170.40
227.31
343.34
-637.15
19.57
-7.89
0.50
-1.83
61MCC/FIN
61MCC/FIN
61MCC/FIN
-5.06
Gas phose
!lIfO
=
So
=
A.rS°
6tG°
InKf
=
c; =
-141.25
169.24
415.47
~
=
Liquid phase
!llr = -181.60
c; = 232.00
So =
313.05
6rS°
ArGo
InKr
=
=
-142.85
166.14
427.45
-553.04
22.04
-8.89
1.60
3.10
-11.98
62MAC/MAY
69STUlWES
69STU/WES
Literature - Calculated = Residual
Literature - Calculated
Liquid phase
A.rHo
-167.10
C; =
So =
AISo =
llrG° =
InKc =
C7H16S
Reference
Gas phase
-181.48
226.63
329.78
-650.71
12.53
-5.05
-0.12
5.37
-16.73
62MAC/MAY
67MESrrOD
67MESrrOD
Methyl penty) sulfide
(1 x C-(H),(C» + (3 x C-(H)z(C)z) + (1 x C-(H)3(S» +
(1 x C-(H)2(C)(S» + (1 x s-(C)2), a = 9
Gas phase
6 eHo = -122.76
C; = 163.59
So =
450.74
AISo =
!lrG° =
InKe
Butyl propyl sulfide
(2 x C-(H)3(C» + (3 x C-(H)2(C):z) + (2 x C-(H)2(C)(S» +
(1 x S-(C)z), 0' = 9
-122.59
163.67
450.91
=Residual
-0.17
-0.08
-0.17
Reference
62MAC/MAY
69STUlWES
69STUlWES
-529.58
=
c; =
AeH o
So =
6(So =
ArGO
InKc =
-145.94
184.05
493.95
Liquid phase
AeH o =
c;
So
ArS°
-145.76
184.57
492.78
-624.02
40.29
-16.25
-0.18
-0.52
1.17
69STUlWES
69STU/WES
69STUlWES
-196.13
257.73
375.72
-741.08
24.82
-10.01
=
=
=
tltG° =
InKe =
Ethyl pentyl sulfide
(2 x C-(H)3(C» + (3 x C-(H)z(C)2) + (2 x C-(Hh(C)(S»
(1 x S-(Ch), a = 9
35.30
14.24
Literature - Calculated""" Residual
C7H 1,S
+
Reference
Gas phase
-169.36
233.55
334.63
-645.86
23.20
-9.36
2.26
62MAC/MAY
~rHo
C;
=
So =
ArS°
ArGO =
InK( =
- 145.81
184.84
491.95
-145.76
184.57
492.78
-624.02
40.29
-16.25
-0.05
0.27
-0.83
69STUlWES
69STU/WES
69STUlWES
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1044
TABLE 43. Sulfides (32) -
TABLE 43. Sulfides (32) -
Continued
Ethyl peatyl sulfide (Contiaued)
(2 x C-(H)J(C»+ (3 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(1 x S-(Ch), (J' = 9
Literature - Calculated = Residual
Liquid phase
I1t110 =
C 7H I6S
c; =
So =
11"s° =
I1po =
InK! =
Di-terl-butyl sulfide
C,uISS
(6 x C-(H)J(C» + (2 x C-(C)3(S» + (6 x -cH3 corr (quat/quat» +
(1 XS-(C)2)
Reference
Literature - Caiculated = Residual
Gas phase
llfHo =
-188.90
-196.13
257.73
375.72
-741.08
24.82
-10.01
c; =
Liquid phase
I1 rHo =
- 232.60
c; =
So
Diisobutyl sulfide
CsHISS
(4 x C-(H)3(C» + (2 x C-(H)(C)3) + (4 X-CH3 corr (tertiary» +
(2 X C-(H)2(C)(S» + (1 x S-(C)2)
Literature - Calculated = Residual
Gas phase
I1t110 =
- 179.50
c; =
-
=
11"s° =
11,0°=
InKe =
I1rS°=
11,0° =
InK! =
-179.77
207.52
0.27
-226.30
281.79
355.88
-897.23
41.21
-16.62
-6.30
62MAC/MAY
-232.42
282.19
397.40
-855.71
22.71
-9.16
3.22
Literature - Calculated = Residual
62MAC/MAY
I1(Ho =
c;
=
So =
-145.27
186.48
489.70
A"s° =
11,0° =
InKf =
Literature - Calculated-= Residual
Liquid phase
I1rHo = -190.46
c;
Reference
=
So =
=
a,o° =
InKc =
- 221.50
==
Liquid phase
ll,ll° =
-281.80
So =
f1 fSo =
4,0°=
InKf =
62MAC/MAY
C7HI~
62MAC/MAY
ArS°
c; =
-5.53
Hexyl methyl sulfide
(1 x C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)2(C)(S» +
(1 x S-(C)2) + (1 x C-(H)3(S», (J' = 9
Diisopentyl sulfide
CloHuS
(4 X C-(H)3(C» + (2 x C-(H)(C)3) + (4 x -CH3 corr (tertiary» +
(2 X C-(H)2(C)2) + (2 X C-(H)2(C)(S» + (1 x S-(C)2)
c;
-183.37
211.06
Reference
Gas phase
229.20
So =
Gas phase
llfHo =
Reference
Reference
Liquid phase
11,11° =
c; ==
Continued
-221.03
253.30
-0.47
-283.88
343.03
462.16
-1063.57
33.22
-13.40
2.08
-143.22
186.56
490.07
-626.73
43.64
-17.60
-2.05
-0.08
-0.37
62MAC/MAY
-195.09
263.97
367.01
-749.79
28.46
-11.48
4.63
62MAC/MAY
69STUIWES
69STU/WES
62MAC/MAY
Dibutyl sulfide
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(1 x S-(Ch), (J' = 18
62MAC/MAY
Literature - Calculated = Residual
Gas phase
llrHo = -167.32
C;
206.94
So
526.52
11,s° =
apo ==
InKf =
-166.39
207.46
526.18
-0.93
-0.52
0.34
C,uI.S
Reference
61 MCCIFIN
69STUIWES
69STU/WE.4I;
-726.93
50.35
-20.31
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 43. Sulfides (32) -
TABLE 43. Sulfides (32) - Continued
Dibutyl sulrlde (Continued)
(2 x C-(H)3(C» + (4 x C-(Hh(Ch) + (2 x C-(H)2(C)(S» +
(1 x s-(C)2), (J = 18
Literature - Calculated = Residual
CsH 18S
= - 220.70
-221.86
1.16
So
284.34
405.09
288.15
408.10
-3.81
-3.01
c; =
=
61MCC/FIN
61MCC/FIN
61MCC/FIN
30.08
-12.13
EthyJ hexyl sulfide
CsH I8S
(2 x C-(Hh(C» + (4 x C-(Hh(C)2) + (2 x C-(H)2(C)(S»
(1 x S-(C)2), (J = 9
Literature - Calculated
CleHUS
+ (6 x C-(H)2(C)2) + (2 x C-(Hh(C)(S» +
:::
Gas phase
4 rH o =
- 208.53
C; =
252.67
So =
604.38
fl,s° = .
4,G°=
InKc =
-845.01
IlcSo =
t1.,G0 =
lnKf =
=Residual
+
18
Liquid phase
IlfHo =
- 266.40
C; =
So =
11,0°=
InKr
-207.65
253.24
604.50
Reference
-0.88
62MAC/MAY
-0.57
-0.12
69STUIWES
69STU/WES
-921.24
67.02
-27.03
b.tS"=
Reference
Continued
Literature - Calculated = Residual
Reference
Liquid phase
llJ/o
Dipentyl sulOde
(2 x C-(H)3(C»
(1 x S-(C)2), CT
1045
=
-273.32
348.99
472.86
-10.52.88
40.59
-16.38
6.92
62MAC/MAY
Gas phase
1lJ/0 =
C; =
So =
b.tS" "'"
Il,(;o=
InKf
-166.40
207.69
530.91
207.46
-0.01
0.23
531.94
-1.03
-166.39
69STIJ/WES
69STUIWES
69STUIWES
-721.17
48.63
=
Literature - Calculated =Residual
-19.62
Liquid phase
Illlo=
Gas phase
drHo =
-229.16
C; = 275.56
So =
649.11
-221.86
C; =
288.15
So =
Il,s° =
4,G° =
InKf
408.10
-845.01
30.08
-12.13
=
lleS° =
Heptyl methyl sulrlde
(1 X C-(H)3(C» + (5 x C-(H)2(C)2) + (1 x C-(Hh(C)(S»
(1 x S-(C)2) + (1 x C-(H)3(S». CT = 9
Literature - Calculated = Residual
Gas phase
Illlo
-163.97
C;:
209.33
So =
528.65
4,s°
Il,(;o =
InKr "'"
=
=
C; =
CaHl8S
+
Reference
-163.85
-0.12
209.45
529.23
-0.12
69STUlWES
-0.58
69STU/WES
-723.88
51.98
-220.82
294.39
So =
·lleS° =
&,Go _
399.39
-853.72
33.72
InKf :::
-13.60
-228.28
276.13
649.42
-1012.62
4,G°=
73.63
1nKc =
-29.70
Liquid phase
4(Ho =
C; =
-0.88
-0.57
-0.31
CuH:wS
+
Reference
69STU/WES
69STIJ/WES
69STIJ/WES
-299.05
379.41
.505.24
So =
-1156.81
11,s°=
11,G° =
InK! =
45.85
-18.50
69STIJ/WES
Dihexyl sulfide
ClIH;u,S
(2 x C-(H)3(C» + (8 X C-(H)2(C)2) + (2 x C-(H)2(C)(S»
(1 x S-(Ch), CT = 18
-20.97
Liquid phase
ArH°"'"
Butyl heptyJ sulfide
(2 x C-(H)3(C» + (7 x C-(H)2(C)2) + (2 x C-(H)2(C)(S»
(1)< S-(Ch), 0" .... 9
Literature - Calculated - Residual
Gas phase
4rHo "'"
-249.74
==
298.40
682.28
So =
4r$°
ArGO ...
Reference
-248.91
-0.83
69STUIWES
=
299.02
682.82
-1115.54
-0.62
-0.54
69STU/WES
69STU/WES
=
83.69
-33.76
c;
InKc
+
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1046
TABLE
43. Sulfides (32) -
Continued
TABLE
Dibexyl sulfide (Continued)
CuH:u;S
(2 x C-(H)3(C» + (8 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(1 x S-(C)2), C1 = 18
43. Sulfides (32) - Continued
CsHuS
tert-Butyl methyl sulfide
(3 x C-(Hh(C» + (1 x C-(H)3(S» + (1 x S-(C)2) + (1 X C-(C)3(S» +
(3x-CH, corr (quaternary»,
Literature - Calculated =Residual
Liquid phase
!l.rHo =
Reference
=
So =
!l.cSo =
!l.tG°=
InKc =
Literature - Calculated =Residual
ArHo
c;
Literature - Calculated =Residual
so
=
727.0l
Reference
-0.83
-0.62
69STU/wES
69STU/WES
727.74
-0.73
69STU/WES
So
!l.cS o =
!l.tG°=
=
c;
=
1nKc
=
So =
!l.rS° =
AtG° =
Liquid phase
!l.;r=
C; =
So =
ArS°
!l.t.G 0
=
=
InKc =
458.48
960.69
1.17
2.44
-0.17
62SCO/GOO
69STU/WES
69STU/WES
157.10
0.00
62SCO/GOO
199.95
0.00
62SCOf(JOO
276.14
276.14
-568.04
12.26
-4.95
0.00
62SCO/GOO
=
So =
!l.rS° =
!l.t.G 0 =
=
J-Ethyl-I-propene sulfide; 4-Thla-l-bexene
(1 x C-(H)3(C» + (1 x C-(H)2(C)(S» + (1 x s-(Ch) +
(1 x C-(H)Z(Cd)(S» + (1 x Ca(H)(C» + (1 x Ca(H)2)
Reference
17.80
18.27
-0.47
62MAC/MAY2
-21.5U
-24.2U
2.7U
62MAC/MAY2
Liquid phase
tlfHD =
Literature - Calculated = Residual
- 394.05
-122.21
142.58
373.42
-470.76
18.15
-7.32
199.95
C;
Gas phase
!l.rHo =
Butyl pentadecyl sulrlde
(2 x C-(H)3(C» + (15 x C-(H)2(C)2) + (2 X C-(H)2(C)(S»
(1 x s-(Ch). C1 = 9
Gas phase
!l.rHo =
-121.04
145.02
373.25
Literature - Calculated =Residual
-350.51
440.25
570.00
-1364.67
56.37
-22.74
C; =
InKr
-269.54
321.91
-1206.93
90.31
-36.43
Liquid phase
Air =
Reference
Liquid phase
!l.cHo
-157.10
InKc
ArSo =
A,;G° =
InKf =
=
=
So =
ArS° =
!l.tG° =
InKr =
C13HzsS
Butyl nonyl sulfide
(2 x C-(H)3( C» + (9 x C-(H)2(Ch) + (2 x C-(H)2(C)(S» +
(1 x s-(C)2), C1 = 9
Gas phase
AcHo =
- 270.37
C; = 321.29
= 243
Gas phase
-324.78
409.83
537.62
-1260.74
51.11
-20.62
c;
fT
C19IL.oS
+
Isopropyl ethyl sulfide
(3 x C-(H)3(C» + (1 x C-(H)2(C)(S» + (1 x S-(Ch) +
(1 x C-(H)(Ch(S» + (2 x -CH3 corr (tertiary»
Literature - Calculated =Residual
Reference
Reference
Gas phase
-393.32
459.25
962.70
-1789.83
140.32
-56.60
-504.89
622.77
-0.73
-0.77
-2.01
69STU/WES
69STU/WES
69STU/WES
ArHo
=
-117.20
C; =
Liquid phase
!l.rHo =
-156.10
c;
So
!l.rS°
!l.,;G0
InKc
=
=
=
=
-113.36
141.02
-3.84
62MAC/MAY
-150.21
196.55
304.18
-540.00
10.79
-4.35
-5.89
62MAC/MAY
764_2R
-1988.25
87.91
-35.46
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
43. Sulfides (32) -
Continued
TABLE
(4 x C-(Hh(C» + (1 x C-(Hh(C)(S» + (1 x S-(Ch) +
(1 x C-(C)3(S» +.(3 x -cH3 COIT (quaternary»
Gas phase
/lrH° =
-148.00
c; =
Liquid phase
/lrH° = -187.30
c; =
So =
/ltS° =
/l.(l0 =
InKe =
Continued
Methyl phenyl sulfide (Continued)
C,H,S
(1 x C-(H)3(S» + (1 x S-(CB)(C» + (1 x CB-(S» + (5 x C B-(H)(CB)2)
lerl-Butyl etbyl sulfide
Literature - Calculated = Residual
43. Sulfides (32) -
1041
Literature - Calculated = Residual
Reference
Reference
-145.38
163.48
-2.62
62MAC/MAY
-183.87
224.13
317.23
-663.26
13.88
-5.60
-3.43
62MAC/MAY
Liquid phase
l1cHo =
43.00
c; =
206.02
So =
252.50
AtS° =
/l.(l0=
lnKf =
45.78
206.02
252.50
-342.02
147.75
-59.60
-2.78
0.00
0.00
72G002
74MES/FIN
74MES/FIN
Ethyl phenyl sulfide
(1 x C-(H)3(C» + (1 x C-(H)z(C)(S» + (1 x S-(CB)(C» +
(1 x CB-(S» + (5 x Ce-(H)(CB)2)
Literature - Calculated .... Residual
C,H14S
Allyl lerl-butyl sulfide
(3x C-(H)3(C»+ (1 x C-(C)3(S»+ (3 X-CH3 corr (quaternary»+
(1 x S-(C):) + (1 x C-{H):(C...)(S» + (1 x C...-(H):) + (1 x C,,(H)(C»
Literature - Calculated =Residual
CeHloS
Reference
Gas phase
AtH O
=
77.00
75.08
1.92
62MAC/MAY3
19.01
2.79
62MAC/MAY3
Reference
Liquid phase
ArHo
/llr
=
-46.70
Liquid phase
/lrHo =
-91.00
-43.24
-3.46
c;
62MAC/MAY
-89.13
-1.87
231.20
c;
231.20
187.86
0.00
62MAC/MAY2
163.40
271.12
0.00
0.00
62MAC/MAY2
31SMI/AND2
Methyl phenyl sulfide
(1 x C-(H),(S»
230.20
293.59
-437.24
A"G° =
149.37
=
-60.26
CuHtoS
Reference
Liquid phase
/lrJr =
163.40
= 271.12
21.80
62MAC/MAY
Literature - Calculated =Residual
=
So
/ltS°
InKe
Diphenyl sulrHle
(2 x CB-(S» + (10 x Co-(H)(CB)2) + (1 x S-(CB)2)
Gas phase
/leR° =
=
c; =
Gas phase
C,HsS
+ (1 x S-(Cu)(C» + (1 x Cg-(S» + (l:i x C_(H)(CS)2)
Literature - Calculated =Residual
Reference
Gas phase
/leRo
=
97.30
98.25
-0.95
72G002
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1048
TABLE
44. Disulfides (8)
Dimethyl disulfide
(2 x C-(H)3(S» + (2 x s-(C)(S», a
=
TABLE
44. Disulfides (8) - Continued
Dipropyl disulfide (Continued)
(2 x C-(H)J(C» + (2 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(2 x S-{C)(S», a = 18
18
Literature - Calculated = Residual
C41 •..s2
Reference
Literature - Calculated = Residual
Reference
Gas Phase
air
c;
=
"
=
So =
,
-24.41
94.31
336.64
atS°=
arGO =
InKr =
Liquid Phase
afHo =
-62.60
146.11
c; =
So =
235.29
afSo =
arGO =
InKr
=
-29.28
97.96
331.61
-135.69
11.18
-4.51
4.87
-3.65
5.03
-66.50
154.38
228.28
-239.02
4.76
-1.92
3.90
-8.27
7.01
58HUB/DOU
69STUIWES,
69STU;WES
Liquid Phase
afHo = -171.50
262.46
c; =
So =
373.55
ll.ISo =
atG° =
InKr =
58HUB/DOU
50SCOIFIN
50SCOIFIN
-171.50
263.58
375.22
-637.33
18.52
-7.47
0.00
-1.12
-1.67
58HUB/DOU
58HUB/DOU
58HUB/DOU
Dibutyl disulfide
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(Hh(C)(S» +
(2 x S-(C)(S», 0' = 18
Literature - Calculated = Residual
CdllISz
Reference
Gas Phase
Diethyl disulrlde
C..H.oS 2
(2xC-(H)3(C»+(2xC-(H)2(C)(S»+(2x8-(C)(S»,0' = 18
Literature - Calculated = Residual
Reference
c; =
So =
-158.41
231.08
572.83
ll.cS° =
arGo =
InKf =
-158.14
231.32
571.99
-713.18
54.49
-21.98
-0.27
-0.24
0.84
64MACIMCC
69STU/WES
69STUIWES
-222.96
0.06
64MACIMCC
Gas Phase
=
c; =
arlfO
So =
!:irS o
-74.64
141.34
414.51
...
at<) ° =
InKf =
-75.62
139.76
415.35
0.98
1.58
58HUB/DOU
69STU/WES,
69STU/WES
Liquid Phase
-324.58
arHo =
c; =
21.15
-8.53
acS° =
-0.84
So
- 222.90
324.42
=
439.98
-845.19
29.03
a,G° =
InKr
Liquid Phase
aJr = -120.10
C; =
204.01
S'" --
atS°
305.01
=
-120.04
202.74
-0.06
1.27
58HUB/DOU
52SCOIFIN
310.46
-5.45
52SCO/FIN
Dipentyl disulnde
C.eHnS2
(2 x C-(H)3(C» + (6 x C-(H)Z(C)2) + (2 x C-(H)2(C)(S» +
(2 x S-(C)(S», a == 18
-429.46
8.00
at<)° =
InKr =
-11.71
-3.23
Llrerature - Calculated = Residual
Dipropyl disulfide
CJl,..s2
(2 x C-(H)3(C)) 1- (2 x C-(H)2(C)2)"t- (2 x C-(H)z(C)(S))"t(2 x S-(C)(S», a = 18
Literature - Calculated;:; Residual
Reference
Reference
Gas Phase
AfH-:::
-199.62
-199.40
-0.22
69STU/WES
276.81
650.74
277.10
650.31
-907.48
-0.29
0.43
69STIJ/WES
69STIJ/WES
C; =
So =
acS"=
AtG"
InKe
=
=
71.17
-28.71
Gas Phase
afHo
c.:;
=
=
So =
atS° =
a"G° =
InKf =
-117.19
-116.88
-0.31
185.35
185.54
-U.19
69STU/WES
LiqUid Phase
494.97
493.67
-518.88
37.82
-15.26
1.30
69STU/WES
AfH o =
58HUB/DOU
c; =
So
atS°
At.G°
InKe
=
=
=
=
-274.42
385.26
504.74
-1053.05
39.55
-15.95
.1 Dhv•. C!hAm_ R.f_ 0 .... _ Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
44. Disulfides (8) -
Continued
TABLE
Dibexyl disulfide
Cu H16S;I
(2 x C-(H)3(C» + (8 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(2 x s-(C)(S», 0' = 18
LIterature - Cakulalt:u = Residual
1049
45. Sulfoxides (6)
Dimetbyl sulfoxide
(2 x C-(H)3(SO» + (1 x SO-(Ch),
(1
18
Literature - Calculated = Residual
Reference
Reference:
Gas phase
Gas Phase
6#"=
c; =
So =
ArS° =
A,G° =
InKr =
-240.83
322.54
728.64
-240.66
-0.17
69STU/WES
322.88
728.63
-1101.78
87.84
-35.43
-0.34
0.01
69STU/WES
69STU/WES
-325.88
446.10
569.50
illS" =
-1260.91
A,G°=
InK, =
50.06
-20.19
-151.30
-151.30
c; So =
0.00
48DOU
88.95
88.61
0.34
62MACIOHA
306.27
306.34
-231.43
-82.30
33.20
- 0.07
62MAC/OHA
-204.20
153.18
188.78
-348.99
0.00
0.00
0.00
/leS° =
/l"G0 ='
InKe
=
Liquid phase
ArRo = -204.20
c; =
153.18
So =
188.78
!>.cS° =
~tG° ...
InKf ·=
Liquid Phase
AtH° =
c; =
So =
/leBo =
Didecyl disulr..
ClOH.:lS;I
(2 x C-(H)3(C» + (16 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» +
(2 x S-(C)(S», 0' = 18
Literature - Calculated = Residual
46DOU
7OCLE/WES
7OCLE/WES
-100.15
40.40
DietbyJ sulfoxide
(2 x C-(H)3(C» + (2 x C-(H)2(C)(SO» + (1 x So-(C)2)
Literature - Calculated = Residual
C..H100S
Reference
Reference
Gas phase
ArRo =
-205.60
-209.62
4.02
61MAC/OHA4
277.96
9.96
61MAC/Ol1A4
Gas Phase
!>.tH°
=
C; =
S" =
-405.72
505.51
-405.70
506.00
-0.02
-0.49
69STU/WES
69STU/WES
Liquid phase
1040.23
1041.91
-1.68
69STU/WES
Acllo -
!>.rS° ..
!>.rG°=
inKr =
- 268.00
-1878.99
154.52
-62.33
Allyl ethyl sulfoxide
C 511100S
(1 XC-(H)3(C» + (1 X C-(H)2(C)(SO»+ (1 X SQ-(C)2)+
(1 X C-(H)2(Cd )(SO» + (1 X Ca-(H)(C» + (1 X Ca(Hh)
Liquid Phase
!>.tH°.
-531.72
689.46
828.54
-2092.36
92.12
-37.16
c; •
So =
A,s° =
/lrG° =
InK, =
Literature - Calculated = Residual
Reference
Gas phase
/lfRo =
-103.70
-103.12
-0.58
61MAClOHA4
-173.30
0.00
61MAClOHA4
Liquid phase
~flr
Dlpbenyl dlsulnde
(10 x Cs-{H)(Ca)2) + (2 x Cs-{S»
-
-173.30
+ (2 x S-(CB)(S»
Literature - Calculated.= Residual
Reference
Dip.-vpyl .sulfuAi.Je
Gas Phase
!>.tH° :;;;;
C,"1040S
(2 X C-(H)3(C» + (2 x C-(H)2(C)2) + (2 x C-(H)z(C)(SO»
(1 x SO-(C)2)
243.50
243.50
0.00
62MAC/MAY2
Literature - Calculated == Residual
Solid Phase
/lrRo =
148.50
148.50
0.00
+
62MAC/MAY2
Gas phase
/lfBo == - 254.90
-250.88
-4.02
Reference
61MAClOHA4
J. Phys. Chem. Ref. Data, Vo•• 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1050
TABLE 45. Sulfoxides (6) -
Continued
TABLE 46. Sulfones (38)
Dipropyl sulfoxide
CJl140S
(2 x C-(H)3(C» + (2 x C-(H)2(C)2) + (2 x C-(H)2(C)(SO» +
(1 x SO-(C)2)
Literature - Calculated = Residual
Liquid phase
J1eHo =
- 329.40
-329.42
0.02
Dimethyl sulfone
(2 x C-(H)3(S02» + (1 x S0rlC)2), a = 18
Literature - Calculated = Residual
61MAC/OHA4
Gas phase
dfHo =
- 373.10
C; =
100.00
So =
317.98
dtS° =
dtG°=
ten-Butyl ethyl sulfoxide
(4 x C-(H)3(C» + (1 x C-(H)2(C)(SO» + (1 x SQ-(C)2) +
(1 x C-(C)3(SO»+ (3 X-CH3 corr (quaternary»
Literature - Calculated = Residual
CJl140S
Reference
Gas phase
J1tH°
=
-274.10
-274.10
0.00
61MAC/OHA4
Liquid phase
J1tH° =
- 348.50
-348.50
0.00
61MAC/OHA4
JnKe =
Liquid phase
deHo =
- 436.36
Solid phase
deHo =
-450.10
C; =
125.35
So =
145.48
dtS° =
dtG°=
InKf =
Diphenyl sulfoxide
(10 x C O-(H)(CB)2) + (2 x Co-(SO» + (1 x So-(CB)2)
Literature - Calculated = Residual
-373.10
100.00
317.98
-322.31
-277.00
111.74
0.00
0.00
0.00
-436.36
0.00
-450.10
125.35
145.48
-494.81
-302.57
122.06
0.00
0.00
0.00
106.80
106.80
0.00
70MAC/STE
62MAC/OHA
62MAC/OHA
61 BUS/MAC
7OCLE/WES
70CLEJWES
CUH100S
Reference
Ethyl methyl sulfone
(1 x C-(H)3(C» + (1 x C-(H)3(S02»
(1 x S02-(Ch)
+ (1 x C-(H)2(C)(S02»
Literature - Calculated = Residual
Gas phase
deHo =
Reference
Reference
C.lH,OzS
+
Reference
61MAC/OHA4
Gas phase
deHo =
- 408.36
-400.13
Liquid phase
deHo
-470.12
Solid phase
deHo "'"
- 486.06
-486.06
-8.23
70MAC/STE
0.00
61 BUS/MAC
Divinyl sulfone
(2 x C o (H)2) + (2 x Co(H)(SO;l» + (1')( SOr(Cdh)
Literature - Calculated = Residual
Gas phase
deHo =
- 150.90
-150.90
0.00
C4H.OZS
Reference
69MAC/MCN
.1. Phva. Cham. Raf. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 46. Sulfones (38) -
Continued
TABLE
Allyl methyl sulfone
C.JIs01S
(1 x Co(H)z) + (1 x Co(H)(C» + (1 x C-(Hh(Cd)(SOz) ) +
(1 x SOz-(Ch) + (1 x C-(H)3(SOZ»
Literature - Calculated = Residual
1051
46. Sulfones (38) - Continued
Butyl methyl sulfone
CSHU01S
(1 x C-(H)3(C» + (2 x C-(H)z(C)z) + (1 x C-(H)z(C)(SOz» +
(1 x SOz-(C)z) + (1 x C-(H)3(SOZ»
Literature - Calculated = Residual
Reference
Reference
-305.60
-297.69
-7.91
70MAC/STE
Gas phase
!l.fH o = -459.40
-441.39
-18.01
70MAC/STE
Liquid phase
!l.fHo = -384.70
-385.00
0.30
70MAC/STE
Liquid phase
!l.fHo =. -535.55
-521.58
-13.97
61MAC/OHA
Gas phase
AfRo
=
Diethyl sulfone
C 4 H 100 1 S
(2 x C-(H)3(C» + (2 x C-(H)z(C)(SOz» + (1 x SOz-(C)z)
ten-Butyl methyl sulfone
(1 x C-(H)3(SOZ» + (1 x SOz-(C)z) + (1 x C-(C)3(SOZ»
(3 x C-(H)3(C»+(3 X-CH3 corr (quaternary»
+
C.H 120 aS
I
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Gas phase
!l.r1fO = -428.86
---~.-
-427.16
-1.70
70MAc/STE
-
Reference
Gas phase
!l.fH o ;;
-473.20
-469.78
-3.42
70MAC/STE
Solid phase
-555.68
!l.fHo =
-552.85
-2.83
61 BUS/MAC
Liquid phase
!l.fH o
-503.88
;;
Solid phase
!l.fHo =
-515.20
-522.02
6.82
61MAC/OHA
ten-Butyl ethyl sulfone
C,;H 140;aS
(4 x C-(H)3(C» +(1 x C-(H)z(C)(SOz» + (1 x SOr(C)z) +
(1 XC-(C)3(SOZ» + (3 x-CH3 corr (quaternary»
C4H 100 1 S
Isopropyl methyl sulfone
(1 x C-(H)3(SOZ» + (1 x SOr(C)z) + (1 XC-(H)(C)2(SOZ» +
(2X-cH3 corr (tertiary»+(2xC-(H)J(C»
Literature - Calculated = Residual
Gas phase
!l.lr =
-434.00
-433.88
-0.12
Reference
61 BUS/MAC
Allyl ethyl sulfone
CSH1001S
(1 x Co(H)z) + (1 x C.r(H)(C»+ (1 x C-(H)z(Cd)(SOz»+
(1 x SOz-(C)z) + (1 x C-(H)z(C)(SOz» + (1 x C-(H)3(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
!l.fH o =
- 491.40
-496.81
5.41
61MAC/OHA
Liquid phase
!l.fH o = - 578.00
-578.51
0.51
61MAc/OHA
Di-tel1-butyl sulfone
(6 x C-(H)J(C» + (1 x SOr(C)z) + (2 x C-(C)3(SOZ» +
(6x-CH3 corr (quat/quat»
-324.72
2.55
CSH1S01S
Reference
Literature - Calculated = Residual
Gas phase
!l.r1fO = -322.17
Reference
70MAC/STE
Gas phase
!l.fH o =
- 546.00
-542.94
-3.06
Solid phase
lleHo =
- 640.07
-642.94
2.87
Reference
70MAC/STE
Liquid phase
!l.fH o
= - 405.64
-418.76
13.12
61MAC/OHA
61MAC/OHA
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1052
TABLE 46. Sulfones (38) -
Dipropyl sulfone
(2 x C-(H)3(C»
(lxSOr(Ch)
TABLE 46. Sulfones (38) -
Continued
CJl140 1 S
+ (2 x C-(Hh(C)z) + (2 x C-(H)z(C)(SOz» +
Literature - Calculated = Residual
CeHa01S
Phenyl vinyl sulfone
(1 x Co(H)z) + (1 x Cg(H)(SOz» + (1 x SOr(Cd)(CO» +
(1 x Cs-{S02)(CO)2) + (5 x Co-{H)(CB)2)
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
,. ":"'467.77
-468.42
0.65
70MAC/STE
Liquid phase
AIr = -547.85
-555.34
7.49
61MAC/O,MA
6fH" --
Continued
ArlJO -
-129.12
0.12
69MAC/MCN
C.H1.01S
Methyl p-tolyl sulfone
(1 x C-(Hh(C»+(1 x Cs-{C)(CB)2)+ (4 x CB-(H)(CB)2)+
(1 x CB-(S02)(CB)2) + (1 x SOr(C)(CB» + (1 X C-(H)3(SOZ»
Litcndurc - C,aiculalcd = Residual
C8H180~S
Dibutyl sulfune
- 129.00
Reference
(2 X C-(H)3(C» + (4 X C-(H)2(C)2) + (2 X C-(Hh(C)(S02» +
(1 x SOr(C)z)
Gas phase
Literature - Calculated = Residual
Reference
4fHo
70MACISTE
Benzyl methyl sulfone
=
-273.10
-279.26
6.16
61MAC/OHA
Gas·phase
6fHO
=
-'09.60
-509.68
0.08
Liquid phase
AfH o =
Literature - Calculated =Residual
-606.80
o
=
Reference
Gas phase
Solid phase
/lfH
C.Hle01S
(1 x C-(H)3(S02» + (l X SOr(C)2) + (1 X C-(H)z(Cs)(SOz» +
(1 x CB-(C)(CB)Z) + (5 x Cs-{H)(CB)2)
-609.86
-639.66
29.80
61BUS/MAC
CaH1801S
Diisobutyl sulfone
(4 X C-(H)3(C» + (2 x C-(H)( Ch) + (4 x -CH3 corr (tertiary» +
(2 x C-(H)2(C)(S02» + (1 x SOr(C)2)
Literature - Calculated = Residual
Gas phase
AfH o =
-535.15
/lfHo
=
-272.10
-267.95
-4.15
61BUS/MAC
1-(Propynylsulfonyl)benzene
C,IIa01S
(1 x C-(H)3(C» + (1 x C-(C» + (1 x C 1-(S02» +
(1 x SOz-{C)(CB» + (1 x CS-(S02)(CB}z) + (5 x C B-(H)(CO)2)
Literature - Calculated = Residual
Reference
Reference
Gas phase
-523.06
-12.09
70MAc/STE
-617.36
-7.48
61MAC/OHA
AfHo
=
43.20
38.17
5.03
69MAC/STE3
Liquid phase
4fHo
=
- 624.84
C,H.01S
2-(Propynylsulfonyl)benzene
(1 x C-(H»+ (1 x C-(C»+ (1 x C-(H)z(C)(S02» +
(1 x SOz-{C)(CB» + (1 x CB-(S02)(CB)2) + (5 x CS-(H)(CB)Z)
Literature - Calculated = Residual
Methyl phenyl sulfone
C,H.01S
(1 x C-(H)3(S02» + (1 x SOr(C)(CB» + (1 x C B-(S02)(CB)2) +
(5 xCB-(H)(CB)2)
Literature - Calculated = Residual
Gas phase
AIr = - 253.40
-246.83
-6.57
Reference
Gas phase
4cHo =
36.20
40.39
-4.19
Reference
69MAC/STE3
61MAC/0HA2
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
46. Sulfones (38) - Continued
TABLE
Allenyl phenyl sulfone
4118 02S
(1 x Cr(Hh) + (1 x C a ) + (1 x Cr(H)(S02» +
(1 x SOr(Cd)(CB» + (1 x C.,(S02)(CB )2) + (5 x CB-(H)(CB)2)
Literature - Calculated = Residual
46. Sulfones (38) -
1053
Continued
(E)-l-Metbyl-4-(l-propenylsulfonyl)benzene
C1eHuO:zS
(1 xC-(Hh(C»+(l xCu-(C)(CB)z)+(4x CB-(H)(CB)z)+
(1 x CB-(SOZ)(CB)2) + (1 x SOr(~)(CB» + (1 X Cg(H)(SOz»+
(1 x Ccr(H)(C» + (1 x C-(H)3(C»
Rei"erence
Literature - Calculated = Residual
Reference
Gas phase
AJr =
1.80
13.55
-11.75
70MAC/STE
p-Tolyl vinyl sulfone
C9H100:zS
(1 X C-(H)3(C»+ (1 x Cu-(C)(CB)Z)+ (4 x CB-(H)(CB)z) +
(1 x Cu-(SOz)(CBh) + (1 x SOr(Cd)(CB» + (1 x Cr(H)(S02» +
(1 x Cr(H)2)
Literature - Calculated = Residual
Gas phase
AfB o =
-
-193.81
208.90
-15.09
69MAClMCN
I-Metbyl-4-(2-propenylsulfonyl)benzene
C1oHu01S
(1 x C-(H)3(C» + (1 x CS-(C)(CB)Z) + (4 x CB-(H)(CB)2) +
(1 x CB-(S02)(CBh) + (1 x S02-(C)(CB» + (1 x C-(H)2(Cd)(S02» +
(1 x Ccr(H)(C)) + (1 x ecr(H)2)
Reference
Literature - Calculated == Residual
Reference
Gas phase
AcH°
=
-162.30
-161.55
-0.75
69MAC/MCN
Gas phase
AtB =
- 203.30
O
I-Metbyl-4-(l-propyny'suJfony.)benzene
CloHl002S
(1 X C-(H)3(C» + (1 x CU-(C)(CB)Z) + (4 x CB-(H)(CB)z) +
(1 x CB-(S02)(CB)Z) + (1 x SOr(Ct)(CB» + (1 x Ct-(SOz» +
(1 x Cr-(C» T (1 x C-(H)3(C»
Literature - Calculated = Residual
-203.85
0.55
I-Metbyl-4-(1-metbylethenylsulfonyl)benzene
CloHu01S
(1 x C-(H)3(C» + (1 x Cs-(C)(CB)z) + (4 x C B-(H)(CB)2) +
(1 x CB-(S02)(CB)z) + (1 x SOZ-(Cd)(CB» T (1 x Ccr(C)(S02)) T
(1 xCo(Hh) + (1 XC-(H)3(C»
Reference
Literature - Calculated == Residual
Gas phase
AfB o =
10.10
5.74
4.36
69MAC/STE3
I-Metbyl-4-(2-propynylsulfonyl)benzene
CloHI002S
(1 x C-(H)3(C»+ (1 x Cu-(C) (CB)z) + (4 x CB-(H)(CBh) +
(1 x C.,-(SO;)(c,)z) + (1 x SOz-(C)(C8 » + (1 x C-(H)z(c;)(SOz» +
(1 x Ct-(C»+ (1 xCt-(H»
=
-191.38
-196.70
-5.32
0.70
7.96
-7.26
»
Reference
69MAClSTE3
I-Metbyl-4-(l,2-propadienylsulfonyl)benzene
CloHI002S
(1 :l( C-(H)3(C» + (1 ){ Cr-(C)(CO)2) + (4 ')( CB-(H)(CB)z) +
(1 x CB-(SOZ)(CB)2) + (1 x SOr(Cd)(CB» + (1 x Cr(H)(SOz» +
(1 x Ca) + (1 x Cr(Hh)
Literature - Calculated = Residual
Gas phase
AfB o =
- 226.00
-222.27
-3.73
- 32.60
-18.88
-13.72
Reference
69MAClMCN
t-Methyl-4-(2-butenylsulfonyl)benzene
C 11H 140"S
(1 x C-(H)3(C» + (1 X Cs-(C)(CB)z) + (4 x CB-(H)(CB)2) +
»
(1 x CB-(SOz)(CBh) + (1 x SOz-(C)(CB + (1 x C-(H)2(Cd)(S02» +
(2 x Cr(H)(C» + (1 X C-(H)3(C»
Reference
Literature - Calculated = Residual
Gas phase
AfHo =
69MAClMCN
I-Metbyl-4-(3-butenylsulfonyl)benzene
CUH1..01S
(1 x C-(H).,(C» + (1 x C H - (C)(C",h) + (4 x Co-(I1)(CB)2) T
(1 x CB-(SOZ)(CB)2) + (1 x S02-(C)(CB» + (1 x C-(H)2(C)(S02» +
(1 x C-(H)2(C)(Cd + (1 x Cr(H)(C» + (1 x Cr(H)z)
Literature - Calculated = Residual
Gas phase
AfHo =
Reference
Gas phase
t:..fB o
Literature - Calculated =Residual
69MAC/MCN
69MAC/STE3
Gas phase
AfH o =
- 240.80
-236.11
-4.69
Reference
69MAC/MCN
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMAlSKI AND E. D. HEARING
1054
TABLE
46. Sulfones (38) -
Continued
TABLE
I-Methyl-4-(l-butenylsulfonyl)benzene
C U H 140;&S
(1 X C-(H)3(C» + (1 X Cs-(C)(CO)2) + (4 X Co--(H)(Coh) +
(1 X Co-(S02)(CO)2) +(1 X SOr(Cd)(CO» + (1 X Co(H)(S02» +
(1 x C..r(H)(C» + (1 x C--(H)l(C)(Ct» + (1 X C-(Hh(C»
Literature - Calculated =Residual
Gas phase
!J.fHo =
-229.80
-214.69
-15.11
I-Methyl-4-(l-methyl-l-propenylsulfonyl) benzene
C 11H 140;&S
(1 X C-(H)3(C»+(1 X Cs-(C)(CO)2) + (4 X Cs-(H) (CB)2) +
(1 ~ c"-(SOz)(C,,h) + (1 ~ SOz-.(C)(C,,» 4- (1 ~ C-(H)z(C.J)(SOz»;I(1 X Cr(C)2) + (1 X Cr(H)2) + (1 X C-(H)3(C»
Literature - Calculated == Residual
Gas phase
!J.fHo = -241.50
-238.29
-3.21
C12H100 1S
Diphenyl sulfone
(10 x Co-(H)(CO)2) + (2 x Co-(SOZ)(CB)2) + (1 x SO:z-(CB)2)
Literature - Calculated =Residual
p-toly' sulfone
C1sH140;&S
(1 X C-(H)3(C» + (1 x Co-(C)(CB)2) + (9 x Co-(H)(Co)z) +
(1 x Co-(S02)(Coh) + (1 x SO:r(~)(Co» + (1 x Cr(H)(S02» +
(1 x C.r-(H)(Co» + (1 x CO-(Ct)(Co):z) + (1 x cis (unsat) corr)
Literature - Calculated =Residual
Gas phase
!J.fHo =
- 60.00
-61.52
1.52
Reference
69MAC/MCN
trans-~-Styryl
p-tolyl sulfone
C U H140 ZS
(1 x C-(H)3(C» + (9 x Co-(H)(CO)2) + (1 x CB-(S02)(CBh)+
(1 ~ Cu-(C)(Cu)z) 4- (1 ~ SOz-(Ca)(C,,» 4- (1 ~ Cr(H)(SOz» +
(1 x Cr(H)(CB» + (1 x Co-(Cct)(Cs)z)
Literature - Calculated =Residual
Reference
69MAC/MCN
Continued
cis-~-Styryl
Reference
69MAC/MCN
46. Sulfones (38) -
Gas phase
!J.fHo =
- 69.60
-66.37
-3.23
Reference
69MAC/MCN
C12H..O"S2
Diphenyl disulfone
(10 x CB-(II)(Co)2) + (2 x CB-(S02)(CO)z) + (2 x S0rlS02)(CO»
Literature - Calculated =Residual
Reference
Reference
Gas phase
!J.fH o =
-118.70
-118.70
0.00
7OCOXIPIL
Gas phase
!J.fHo =
- 481.30
-481.30
0.00
64MAC/OHA
Solid phase
!J.rlr = -225.00
-225.00
0.00
61MAC/0HA2
Solid phase
!J.{Ho = -643.10
-643.10
0.00
64MAC/OHA
trans-Phenyl ~-styryl sulfone
C 1..H1201S
(10 X CB-(H)(Co)z) + (1 x C o-(S02)(Coh) + (1 x SO:z-(Cd)(CO +
(1 X Cr(H)(S02» + (1 x Cr(H)(CB» + (1 x CO-(Cct)(CB)2)
»
Literature - Calculated =Residual
Gas phase
!J.J{0 ==
-35.00
-33.94
-1.06
Reference
69MAC/MCN
Dibenzyl sulfone
C14H1401S
(10 x CB-(H)(CO)2) + (2 x C B-(C)(CB)2) + (2 x C-(H)2(CB)(S02» +
(1 x SOr(C)2)
Literature - Calculated = Residual
Gas phase
!J.fHo = -157.10
-162.80
5.70
Reference
61MAc/OHA
J. PhV8. Chem. Ref. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
47. Sulfites (5)
TABLE
C2~03S
Dimethyl sulfite
(2xC-(H)J(C»+ (2x O-(C)(SO»+ (1 x SO-(O)2)
Literature - Calculated = Residual
Gas phase
11J1° = - 483.40
-0.68
69MAC/STE
C3Ha03S·
-8.38
69MAC/STE
C..HlOO"S
Literature - Calculated = Residual
-548.52
-3.68
69MAC/STE
C.Hl403S
(2)( C-(H).,(C» + (2 )( C-(H)z(C)z)-4- (2 X C-(H)z(O)(C» +
(2x O-(C)(SO»+ (1 x So-(O)2)
Literature - Calculated = Residual
-684.62
-2.38
69MAC/STE
C..H100..S
+ (2 x C-(Hh(O)(C» + (2 x 0-(C)(S02» +
Literature - Calculated = Residual
Reference
I1fHo
=
- 756.30
-750.42
-5.88
69MAC/STE
Dipropyl sulfate
C,H...O..S
(2 x C-(H);,(C» + (2 x C--(Hh(C)..:) + (2 x C (H)z(O)(C» +
(2 x o-(C)(S02» + (1 x SO:z-(O)2)
Literature - Calculated == Residual
Gas phase
I1fH o =
- 792.00
-791.68
-0.32
Reference
69MAc/STE
Dibutyl sulfate
C.H 1.O..S
(2 x C-(H)3(C» -4- (" X C-(H)z(C)..:) + (2 x C (H}l(O)(C» ,.
(2 x O-(C)(S02» + (1 x SO:z-(O)z)
Literature - Calculated = Residual
Reference
Gas phase
-589.78
1.48
69MAC/STE
Dibutyl sulfite
(2 x C-(H)3(C» + (4 x C-(H)2(C)2) + (2 x C-(H)2(0)(C»
(2 x O-(C)(SO» + (1 x SO-(O)2)
Literature - Calculated = Residual
- 625.30
Diethyl sulfate
(2 x C-(H)3(C»
(1 x SOz-(Oh)
Reference
Gas phase
Gas phase
11J1° =
= - 687.00
Reference
-Dipropyl sulfite
= - 588.30
Reference
Gas phase
-515.62
(2 x C-(H).,(C» + (2 x C-(H)z(O)(C» + (2 x O-(C)(SO» +
(1 x So-(O)2)
l1r1fO
I1 fH o
Reference
DietbyJ sulfite
- 552.20
C2~"S
+ (2 x o-(C)(S02» + (1 x S02-(O)2)
Gas phase
-482.72
Literature - Calculated = Residual
Gas phase
I1JfO =
48. Sulfates (4)
Literature - Calculated == Residual
Reference
Etbyl metbyl sulfite
(2 x C-(H)3(C» + (2 x O-(C)(SO» + (1 x SO-(0)2) +
(1 x C-(Hh(O)(C»
Gas phase
11J1° ==
- 524.00
Dimethyl sulfate
(2 x C-(H)3(C»
1055
-631.04
5.74
I1cHo =
- 828.90
-832.94
4.04
69MACISTE
C,H 1,03S
+
Reference
69MAC/STE
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1056
TABLE
49. Cyclic CHS (13)
TABLE
Tbiacyclopentane (Continued)
(2 X C-(Hh(C)2) + (2 x C-(Hh(C)(S» + (1 x S-(C)2) +
(1 X Thiacyclopentane rsc), a
2
Thiacyclopropane
(1 X s-(C)2) + (2 X C-(H)2(C)(S» +
(1 X Thiacyclopropane rsc), a = 2
Litenture - Calculated = Residual
Gas phase
arHo =
C;
=
So =
82.22
53.68
255.27
afSo =
.:1tG°=
InKf
=
49. Cyclic CHS (13) - Continued
82.22
53.68
255.27
-49.41
96.95
-39.11
0.00
0.00
0.00
51.60
0.00
T.iterl'ltnre - Cl'Ilcllll'ltetf =
Re.ference
52GUT/SC02
69STU/WES
69STUIWES
Liquid phase
-73.10
arHo =
140.16
C; =
So =
207.82
acS° =
.:1tG°=
InK! =
-73.10
140.16
207.82
-369.48
37.06
-14.95
Re~irlllal
0.00
0.00
0.00
C.JI.S
Reference
54HUB/KAT
52HUB/FIN
52HUB/FIN
Liquid pha:.c
4.cHo =
51.60
63SUN
Thiacyclohexane
(3 x C-(Hh(Ch)+ (2x C-(Hh(C)(S»+ (1
(1 x Thiacyclohexane rsc), 0' =: 1
Literature - Calculated = Residual
Thiacyclobutane
(1 X C-(H)2(C)2) + (2 X C-(H)2(C)(S» + (1 x S-(C)2) +
(1 x Thiacyclobutane rsc), a = 2
Literature - Calculated = Residual
Reference
acHo
=
C; =
So =
ArS"
61.00
69.33
285.22
=
Liquid phase
acHo
25.10
C; = 113.39
=
53SCOIFIN
69STUIWES
69STU/WES
107.44
-43.34
InKf =
s..
0.00
0.00
0.00
-63.26
108.20
323.26
=
So =
tt.rS° a.o°=
aeSo =
.:1.0° =
InKe
=
54MCC/FIN
0.00
0.00
0.00
54MCC/FIN
54MCC/FIN
54MCC/FIN
69STU~
69STU/WE
53.12
-21.43
InKf =
lI:S4.93
Liquid phase
4.rHo =
-106.00
c; = 163.30
So =
218.24
acS° =
25.10
113.39
0.00
0.00
54HUB/KAT
53SCO/FIN
184.93
0.00
.53SCO/FIN
-256.06
101.44
-40.92
arGo
InKe
=
=
-34.20
90.88
309.36
-34.20
90.88
309.36
-267.94
45.69
-18.43
-106.00
163.30
218.24
-495.37
41.69
-16.82
Thiacycloheptane
(4 x C-(H)2(C)2) + (2 X C-(H)2(C)(S» + (1 x S-(C)2) +
(1 x Thiacycloheptane rsc), a = 1
Literature - Calculated = Residual
c; =
So =
0.00
0.00
0.00
-390.35
Literature - Calculated;;::: Residual
Thiacyclopentane
(2 x C-(H)2(C)2) + (2 x C-(H)2(C)(S» + (1 x S-(C)2) +
(1 x Thiacyclopentane rsc), a = 2
Gas phase
arHo =
-63.26
108.20
323.26
Reference
-155.11
arGo =
arSo =
.:1rG°=
InK, =
61.00
69.33
285.22
Gas phase
arHo =
c;
GalS phalSt:
x S-(C)2) +
0.00
0.00
0.00
Reference
52HUB/FIN
69STV/WES
69STUIWES
Reference
Gas phase
-61.34
AcHo =
C; =
-61.34
0.00
124.60
124.60
U.UU
So =
a,s° ;;:::
361.92
361.92
-488.00
84.16
-33.95
0.00
69STU/WES
69STU/WES
69STU/WES
-112.80
-112.80
0.00
69STU/WES
arGo
InKe
=
=
Liquid phase
afHo
=
J. Phya. Chern. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 49. Cyclic CHS (13) -
Continued
Thiophene
(4 x CB-(H)(CS )2) + (1 x S-(CB )2) + (1 x Thiophene rsc),
Literature - Calculated = Residual
TABLE 49. Cyclic CHS (13) -
C4H.S
0'
=2
Continued
CSH10S
2-MethyJ thiolane (Continued)
(2 x C-(Hh(Ch) + (1 x C-(H)2(C)(S» + (1 x C-(H)(C)z(S» +
(1 x C-(H)3(C» + (1 x S-(C)2) + (1 x ThiacycJopentane rsc)
Reference
Literature - Calculated = Residual
Gas pbase
AtHo-
CJ
So -_
114.30
114.30
0.00
49WAD/KN0
72.89
72.89
0.00
69STUlWES
278.86
278.86
-37.30
125.42
0.00
69STU/WES
ff"rS° :
a,G°:
50.59
inK! -
2-Methylthiophene
(3 x Cu-(H)(Cs)2) + (1 x Cs-(C)(CB)z) + (1 x C-(H)3(C» +
(1 x s-(CB)z) +(1 x Thiophene rsc), 0' = 3
Literature - Calculated = Residual
Oas phase
ArHo ..,.
c; =
So =
ff"rS°=
ArGO,....
81.87
1.81
69STUlWES
94.76
318.89
-133.58
0.64
1.69
69STUIWES
69STUlWES
82.80
94.85
321.29
InKe:
1.56
11.89
720002
74MESIFIN
74MES/FIN
43.16
-17.41
Literature - Calculated =Residual
Gos phose
AcHo =
=
- 60.50
c;
Liquid phase
acHo =
-102.70
C; =
171.80
SO =
241.00
C5~S
81.87
94.76
318.89
-133.58
121.70
-49.09
0.93
0.09
2.40
~rS°
=
ff"tG° =
InKc =
-57.00
113.80
-3.50
-99.75
167.60
234.85
-478.76
42.99
-17.34
-2.95
Reference
72G002
69STU/WES
69STUlWES
69STUlWES
Literature - Calculated = Residual
=
-64.70
=Residual
Reference
Liquid phase
6.rHo =
-109.80
C; =
So =
ArS =
Q
&[00
-
InKr =
-59.17
116.00
720002
74MESIFIN
74MES/FIN
CdluS
Reference
Gas phase
2-Methyl thiolane
CSHIOS
(2 x C-(H)2(C)2) + (1 X C-(H)2(C)(S» + (1 x C-(H)(C)2(S» +
(1 x C-(H)3(C» + (1 x S-(C)2) + (1 x Thiacyclopentane rsc)
- 64.20
6.15
Cyclopentyl methyl sulfide
(1 x C-(H):,(S» + (1 x S-(C)z) + (4 x C-{H)z(C)z) +
(1 x C-(H)(C)2(S» + (1 x CycJopentane (sub) rsc)
C; =
Literature - Calculated
4.20
Reference
~(Ho
c; -
-5.39
121.70
-49.09
Gas phase
Gas phase
aeHo :
100.01
170.24
233.42
-480.19
3-Methyl thiolane
CsDloS
(1 x C-(H)2(C)2) + (1 x C-(H)3(C» + (1 x C-(H)(C)3) +
(2 X C-(H)2(C)(S» + (1 x S-(C)2) + (1 x Thiacyclopentane rsc)
95.40
320.58
Literature - Calculated == Residual
So =
A,SO =
ff",G0 =
c;
Reference
3-Methylthiophene
(3 x Cg-(H)(CB)z) + (1 x Cg-(C)(CBh) + (1 x C-(H)3(C» +
(1 x s-(CB)2) + (1 x Thiophene rsc), 0' = 3
c; =
Uquid pbase
-105.40
AeHo
=
171.80
So =
245.31
arS° ==
AIOo InKr =
Reference
Cs~S
83.68
InKe ==
ff"rHo =
1057
-5.03
192.92
285.47
-64.12
132.35
-0.58
72G002
-103.19
197.77
282.66
-567.26
-6.61
-4.85
72G002
2.81
74MESrrOD
74MESrrOD
65.94
-26.60
720002
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1058
TABLE
49. Cyclic CHS (13) -
Continued
TABLE
Fluoromethane; Metbyl Ouoride
(1 x C-{H)3(F), methyl fluoride),
2,3.Dibydrotbiopbene
(1 x s-(C)(Cd» + (1 x Co(H)(S» + (1 x Co(H)(C» +
(1 x C-{H)2(C)(Ccs» + (1 X C-(Hh(C)(S» +
Literature - Calculated =Residual
90.70
90.70
0'
= 3
Literature - Calculated = Residual
(1 x2,3-Dihydrothiophene rsc)
Gas phase
AfHo =
50. Fluorides (46)
0.00
Reference
Reference
62DAV/SUN
Gas phase
A(Ho =
-247.00
C; =
37.49
SO =
222.80
dt.G°=
-247.00
37.49
222.80
-80.14
-223.11
InKf =
90.00
AtS°
2,S·Dihydrothiophene
(1 X s-(C)2) + (2 x C-(H)2(Ccs)(S» + (2 X Cr-{H)(C» +
=
0.00
0.00
0.00
85LIAIKAR
69STU/WES
69STU/WES
C..~S
(1 x 2,5-Dihyurothiuphcmc; (5C)
Literature - Calculated =Residual
Reference
Fluoroethane
(1 x C-(H)3(C»+ (1 x C-(Hh(C)(F»,
0'
= 3
Literature - CaJculatc;d ~ Rc;:sidual
Gas phase
AfHo =
86.90
86.90
Liquid phase
AfHo ;:::
47.00
47.00
0.00
0.00
Rc;{c;n::m..::c::
62DAV/SUN
62DAV/SUN
Gas phase
ArHo =
-261.50
59.04
C; =
So =
264.93
AfSo =
-263.38
59.39
264.99
-174.26
il.tG.,=
-211.42
lnKr =
85.29
I-Fluoropropane
(1 x C-{Hh(C»
1.88
-0.35
-0.06
69STU/WES
69STU/WES
69STU/WES
C3H,F
+(1 x C-{H)2(C)2) + (1 x C-{Hh(C)(F», a
Literature - Calculated =Residual
= 3
Reference
Gas phase
ArH"
=
C;
So
ArS°
-2tS!>.W
-lM.Ul
82.63
304.22
82.28
304.15
-271.41
-203.09
81.92
=
11t.G°=
InKr
=
-u,Sy
0.35
0.07
5bLAQKJA2
69STU/WES
69STU/WES
2-Fluoropropane
(2 x C-(H)J(C» + (1 x C-(H)(C)2(F» +
(2 X-CH3 carr (tertiary»
Literature - Calculated = Residual
Gas phase
AfHo =
- 293.50
C; =
82.01
.1 Dhue
~hall'ft
aaf
n.t.
-293.50
82.01
0.00
0.00
Reference
56LAC/KIA2
69STU/WES
Vt\l ?? tJft A 1QQ"l
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
50. Fluorides (46) - Continued
1,I·DiRuoroethane
(1 x C-(H)3(C» + (1 x C-(H)(C)(F)2),
<T
AtS° =
AtG°=
InKe =
-497.00
67.95
282.51
-192.80
-439.52
177.30
1,1,1.TriRuoroethane
(1 x C-(H)3(C» + (1 x C-(C)(F)3)'
0.00
0.00
0.00
AtG° =
InKf
=
-716.07
78.72
287.27
-224.09
-649.26
261.91
CT
c; =
311.12
-200.24
-616.16
=
248.55
InK,
c;
=
-3404.57
313.08
20.97
-3419.99
- 0.01
-28.53
-0.27
0.00
Literature - Calculated = Residual
Reference
65KOUMAR
69STU/WES
69STU/WES
Gas phase
AfH o =
-659.80
C; =
80.50
So =
299.95
ArS°
=
lltG° =
InKr
C1H,lF3
<T
= 1
-54.84
=
Fluoroethylene
(1 x Ca-(H)(F»
Reference
56LACIKIA
75.g8
So =
ArS° =
AtG° =
Gas phase
AfH o = -3383.60
Reference
510Ll/GRI
59GOO/DOU
TetraOuoroethylene
(2 x Ca-(F)2), <T = 4
Literature.- Calculated = Residual
-675.86
68KOUSHT
69STU/WES
69STU/WES
= 9
1,1,1·TriOuoroethaoe
(1 x C-(H)(C)(F)2) + (1 x C-(Hh(C)(F»,
Gas phase
AfHo
-730.70
Literature - Calculated = Residual
Reference
Liquid phase
o
AfH = -3420.00
Literature - Calculated = Residual
Gas phase
AfHo = -744.60
C; =
78.45
SO =
287.27
ArSo =
50. Fluorides (46) - Continued
HexadecaOuoroheptane
(2 x C-(C)(F)3) + (5 x C-(Ch(Fh)
=3
Literature - Calculated = Residual
Gas phase
AfHo = -497.00
67.95
c; =
So =
282.51
TABLE
1059
-659.80
78.86
299.73
-117.11
-624.88
252.07
0.00
1.64
0.22
56SCO/GOO
69STUIWES
69STU/WES
+ (1 x Ca-(H)2)
Literature - Calculated = Residual
Gas phase
ArHo =
c/? =
Reference
- 138.80
-138.80
0.00
Reference
70KOUPAP
49.83
1.1-Difluoroethylene
(1 x Ca-(H)2) + (1 x Ca-(F)2), a
2
Literature - Calculated = Residual
Reference
Hexafluoroethane
(2 X C-(C)(F)3), a
= 18
Literature - Calculated = Residual
Reference
Gas phase
A(H o =
-334.00
-303.58
-30.42
~
59.16
So
ArS° =
AtG° =
60.81
-1.65
69STU/WES
265.18
265.39
-79.35
-279.92
-0.21
69STUlWES
ct
Gas phase
AeHo = -1343.10
Ct
-=
So =
ArS° =
ArG c
=
InKr -
-1347.62
4.52
66SIN
106.40
105.98
0.42
69STU/WES
322.08
332.41
-287.12
-1262.02
10.33
69STU/WES
InK, -
56NEUIMAR
112.92
509.09
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1060
TABLE
50. Fluorides (46) - Continued
TABLE
SO. Fluorides (46) -
Continued
DecaOuorobiphenyl
TriOuoroethylene
(1 x Ccr(H)(F» + (1 x Ccr(Fh),
C1
C U F10
(10 x CB-(F) (CB)2) + (2 x Cs-{CB)3) + (8 x ortho corr-(F)(F» +
(2 xortho corr-(F)(F'»
= 1
Reference
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
ll.clfO =
C; =
So =
- 490.40
69.20
292.62
ll.rS° =
ll.,G0=
InK, =
-495.02
67.88
292.87
-87.92
-468.81
189.11
62KOllMAR
69STU/WES
69STU/WES
4.62
1.32
-0.25
Gas phase
ll.fHo = -1263.20
c;
=
Liquid phase
ll.fHo =
c;
-1586.08
287.24
Reference
322.88
79PRI/SAP2
337.84
79PRI/SAP2
-1661.58
405.04
=
3,3,3-TriOuoropropene
Solid phase
ll.fHo = -1348.10
c; =
So =
ll.rS° ==
ll.'(r ==
(1 x Cr-(H)2) + (1 x Ccr(H)(C»+ (1 x C-(C)(F)3)
Literature - Calculated = Residual
Gas phase
ll.clfO =
-614.20
=
C:
-611.17
Reference
-3.03
67KOllMAR
InK,
=
-1685.94
317.06
385.90
-696.39
-1478.31
596.34
'n.ll
C~5F
Fluorobenzene
C,F,
HexaOuorobenzene
(6xCs-{F)(CB)2)+(6xortho corr-(F)(F»,
(J'
Liquid phase
I1po =
-991.30
c; = 221.58
So =
280.79
acso =
~,Go
InKf
-962.16
156.60
384.46
-258.03
-885.23
357.10
6.56
0.01
-1.25
65COU/GRE
69STU/WES
69STU/WES
222.54
325.14
-317.35
-0.96
-44.35
65COU/GRE
65COU/GRE
902.58
Gas phase
ll.clfO = -116.00
94.43
C; =
So =
302.63
ll.rS° =
ll.,G0=
-3.79
0.28
-0.68
56SCO/MCC
69STU/WES
69STU/WES
Liquid phase
ll.clfO = -150.60
-150.40
-0.20
56SCO/GOO
146.36
150.49
-4.13
56SCOIMCC
205.94
198.54
-263.67
-71.79
7.40
56SCO/MCC
c;
=
=
So =
ll.rS° ==
ll.tG°=
lnKr
28.96
=
I-Fluoro-4-meth1Iben~e;
PentaOuoro(triOuoromethyl)benzene
(5 x CB-(F)(CB)2) + (1 x Cs-(C)(CB)2) + (1 x C-(CB)(Fh) +
(2 xortho corr-(F)(CF3»+ (4 xortho corr-(F)(F»
Literature - Calculated = Residual
Reference
-112.21
94.15
303.31
-158.90
-64.83
26.15
InKf
69COX/GUN
364.10
2
Literature - Calculated = Residual
5.90
-
=
Reference
-997.20
=
C1
= 12
Literature - Calculated = Residual
Gas phase
ll.fHo = -955.60
C; =
156.61
So =
383.21
ll.rS° =
ll.tG° =
InKc =
(1 x CB-(F)(CB)2) + (5 x CB-(H)(CB)2),
Reference
Gas phase
ll.clfO = -1268.60
C; =
-1268.85
192.55
0.25
73KRE/PRI
Liquid phase
ll.cHo = -1310.20
-1309.50
-0.70
73KRE/PRI
p-Fluorotoluene
C7II7F
(1 x Cs-(F)(CB)2) + (4 x Cs-{H)(CB)2) + (1 x Cs-(C)(CB)2) +
(1 x C-(H)3(C», (J' = 6
Literature - Calculated = Residual
Gas phase
ll.fH o = -147.50
C; =
116.15
So =
339.53
ll.rS° =
AtG° =
InKc =
-144.64
116.02
337.57
-260.95
-66.84
26.96
-2.86
0.13
1.96
Reference
62SCO/MES
69STt:J/WES
69STU/WES
J. Phy•• Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE SO. Fluorides (46) -
TABLE
Continued
l-Fluor04-metbylbenzeae; p-Fluorotoluene (Continued)
C,H,F
(1 x CB-(F)(CB)2) + (4 x Cu-{H) (CBh) + (1 x CB-(C)(CB)2) +
(1 x C-(H)3(C». C1 = 6
~U.
Fluorides (46) -
1,4- Diftuorobenzene
(4 x CB-(H)(CBh) + (2 x CB-(F)(CB)2),
C1
Continued
=
2
Literature - Calculated = Residual
Literature - Calculated = Residual
1061
Reference
Reference
Gas phase
Liquid phase
A,H° = -1&6.QO
c; ;:
C
0.11
-1&7.01
62GOOILAC
174.39
233.47
-365.05
So ;:
&fSO =
1l."G0
InKr =
&rH =
C~ =
So =
&r,S0 =
&,00 =
-306.70
106.90
315.60
InKf
-78.17
-307.28
106.64
322.52
-175.75
-254.88
102.82
0.58
0.26
- 6.92
62GOO/LAC
69STUlWES
69STUlWES
-349.76
164.90
223.86
-274.40
-267.95
108.09
7.34
- 4.20
62GOO/LAC
50UEB/ORT
31.53
1,2-Difluorobenzene
(4 x CB-(H)(CB)l) + (2 x CB-(F)(CB)2) +
(1 x ortho corr-(F)(F}), a = 2
Literature - Calculated = Residual
C,R.F1
Reference
Liquid phase
&cHO = -342.42
160.70
c; =
So =
dr,S° =
&tG°=
InKe =
G:lS pha~
&fH O
=
So
=
c; =
-293.80
106.52
320.03
dfo.'\o =
&tG°=
InKr ==
-286.38
106.64
322.52
-175.75
-233.98
94.39
-7.42
-0.12
-2.49
63SCO/MES
69STUlWES
69STU/WES
2,2' -DiDuorobipbenyl
(8 x CB-(H)(CB)2) + (2 x CB-(F)(CB)z) + (2 x CB-(CO)3) +
(1 xortho corr-(F)(F'»
Literature - Calculated = Residual
CuHsFz
Reference
Gas phase
Liquid phase
&fHO =
-330.16
159.03
C; ==
So ==
222.59
&(So =
&,.00 ==
InKf ==
&fH O
-324.76
164.90
223.86
-274.40
-242.95
98.00
-5.40
-5.87
-1.27
62GOO/LAC
63SCO/MES
63SCO/MES
Literature - Calculated == Residual
&rS°
d,.o°
=
=
InKf ==
Liquid phase
dlHo == -344.13
C; ==
159.12
So ==
223.84
ilrS o ==
Af(r ==
InKc
=
-307.28
106.64
322.52
-175.75
-254.88
102.82
=
=
-200.80
Liquid phase
&rH O =
Co
p
-1.92
-0.37
-2.15
c;
Reference
62GOO/LAC
69STU/WES
69STUlWES
So :;::
&tS° :;::
!l.tGo
InKr
-0.08
64SMI/GOR
-293.70
221.70
249.58
-544.27
131.43
53.02
-2.10
64SMI/GOR
4,4' -Difluorobipheny.
(8 x CS-(H)(CB)2) + (2 x CB-(F)(CB)z) + (2 x CO-(CB)3)
Literature - Calculated = Residual
Gas phase
&rH O :;:: -205.30
-343.76
164.90
223.86
-274.40
-261.95
105.67
-200.72
187.32
-274.70
289.76
Solid phase
dfH o =
- 295.80
l,3·Dinuorobenzene
(4 x CJr(H)(CR)2) + (2 x CJr(F)(CBh) +
(1 x meta corr-(F)(F», a :;:: 2
Gas phase
&JfO =
-309.20
c; = 106.27
So =
320.37
c;
-0.37
-5.78
-0.02
62GOOILAC
70MES/FIN
70MES/FIN
c;
==
Liquid phase
&rHO :;::
C;
==
-208.72
187.32
3.42
C12HSFz
Reference
64SMI/GOR
-282.70
289.76
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1GOS
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E. S. DOMALSKI AND E. D. HEARING
1062
TABLE 50. Fluorides (46) -
Continued
TABLE
Solid phase
AIr =
,-296.jO
c; =
So =
o
drS =
\J
d~o=
InKf =
-301.70
221.70
249.58
-544.27
-139.43
56.24
5.20
Literature - Calculated = Residual
Reference
64SMI/OOR
Liquid phase
A.fH& =
C; =
189.91
So =
256.10
dtS° =
d~o
InKf
(Triftuoromethyl)benzene
C7HSFJ
(5 x Cs-{H)(CBh) + (1 x Cr(C)(CBh) + (1 x C-(CB)(F)J)
Literature - Calculated = Residual
Continued
4,4' -DiOuorobiphenyl (Continued)
(8 x CB-(H)(CBh) + (2 x CB-(F)(CB)z) + (2 x C B-(CB)3)
4,4' -DiOuorobiphenyl (Continued)
(8 x C B-(H)(CB)2) + (2 x C B-(F)(CB)2) + (2 x C B-(CB)3)
Literature - Calculated = Residual
50. Fluorides (46) -
=
=
-673.48
193.72
274.50
-295.88
-585.26
236.09
-3.81
-18.40
Y
Liquid phase
dfHo = - 636.70
-599.lU
U.UU
C,"lF..
(2 x CB-(H)(CBh) + (4 x CB-(F)(CB)z) + (2 x ortho corr-(F)(F»
(2 x meta corr-(F)(F»
59~CU/DUU
Gas phase
dfHo =
64GOO/LAC
Liquid phase
!>.fH o =
C; =
S"
1,2,4,5-Tetraftuorobenzene
CJl1F..
(2 X CB-(H)(C B)2) + (4 x CB-(F)(CBh) + (2 x ortho corr-(F) (F) ) +
(2 x meta corr-(F)(F»
Literature - Calculated = Residual
c;
=
=
=
d,.G°=
InK!
=
-686.48
193.72
274.5U
-295.88
-598.26
241.34
...;.3.43
-17.18
Literature - Calculated = Residual
Liquid phase
dfHo =
- 683.70
C;
192.21
So =
250.41
=
dfSo
=
d~o=
InK! =
-686.48
193.72
274.50
-295.88
-598.26
241.34
73AND/MAR
73AND/MAR
I-Fluoro-3-(triftuoromethyl) benzene
C7H.cF..
(4 x CB-(H)(CB)2) + (1 x C B-(F)(CB)2) + (1 x C B-(C)(CB)2) +
(1 x C-(CB)(F)3) + (1 X meta corr-(F)(CF3»
-655.62
131.62
=
190.29
257.32
Reference
Gas phase
dfHo
dfSo
Reference
-655.62
131.62
C; =
0.00
+
Reference
130.10
-636.70
73AND/MAR
73AND/MAR
l,2,3,S-Tetraftuorobenzene
Literature - Calculated = Residual
Gas phase
AfH =
-599.1U
c; =
Reference
2.78
-1.51
-24.09
78HAR/HEA
73AND/MAR
73AND/MAR
Gas phase
dfH o =
-792.20
C; =
-792.17
142.59
-0.03
59GOO/DOU
-830.06
-0.14
59GOO/DOU
Liquid phase
drHo
1,2,3,4-Tetraftuorobenzene
C,H1F..
(2 xCo-{H)(CB)2) +(4 x CB-{F)(CB)z) + (3 xortho corr-(F)(F»
Literature - Calculated = Residual
Reference
Reference
=
- 830.20
C~Fs
PentaOuorobenzene
(1 x CB-(H)(CB)z) + (5 x CU-(F)(CBh) + (4 x ortho corr-(F)(F»
(1 X meta corr-(F)(F»
+
Literature - Calculated = Residual
Reference
807.50
68COU/HAL
Gas phase
drH°=
C; =
-634.72
131.62
Gas phase
dfHo =
C; =
-
-808.89
144.11
1.39
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE 50. Fluorides (46) -
50. Fluorides (46) - Continued
PentafluorobenuDe (Continued)
C~5 '
(1 x Cr(H)(CB)2) + (5 x Cr(F)(CB)2) + (4 x ortho corr-(F)(F» +
(1 Xmeto corr-(F)(F»
Continued
Acetyl fluoride
(1 x C-(H)3(CO» + (1 x CO-(C)(F»
Liter3ture - C31culated -= Residual
Literature - Calculated = Residual
t,
,
-841.80
204.68
275.89
:=
InK,
:=
-841.84
208.13
299.82
0.04
-3.45
-23.93
69COXIGUN
68COU/HAL
68COU/HAL
-~06.61
ArSo =
/ltG°
Reference
Reference
Liquid phase
A,H°...
C; =
So =
1063
Gas phase
,AJlo =
- 422.10
-422.10
0.00
7OCOX/PIL
Liquid phase
A,lI° = '-467.20
-467.20
0.00
49CAR/SKI
-750.42
302.72
2,.2,.2.Trilluometbanol
CaH3F30
(1 x C-(C)(F)3) + (1 X C-(H)z(O)(C»
2,3,4,5,6-PentaOUDrotoJueDe
(1 X C-(H)3(C» + (1 X Cs-{C)(CB)2) + (5 X CB-(F)(CB)2) +
(4 X ortho corr-(F)(F)) + (2 X ortlta corr-(alk)(X))
Literature - Calculated =Residual
C7H3F5
Reference
Literature - Calculated = Residual
Gas phase
tlrHo =
c; ;:::
Gas phase
/l,H o =
- 842.90
c; =
-836.30
165.98
-6.60
- 888.40
-871.85
-22.36
73ROC/SYM
69COXIGUN
Liquid phase
AfHo = - 932.40
-11.95
-866.04
Reference
91.48
c; =
Liquid phase
/l,Jr =
- 883.80
c; =
So =
Il,s°=
1l,G0=
InKe =
+ (1 X D-(H)(C»
69COXIGUN
232.03
334.75
-407.99
-750.21
302.63
So =
IltS° =
/l,G0 =
, InKr =
-936.37
151.46
212.04
-401.84
3.97
71 KOUIVA
-816.56
329.40
3,3,3-Trifluoro-l-propanoJ
C3H,F30
(1 X O-(H)(C» + (1 x C-(H)2(O)(C» + (1 x C-(H)2(C)2) +
(1 x C-(C)(F)J)
Dodecafluorocydohexane
(6 x C-(C)2(F)2) + (1 x Cyclohexane (sub) rsc)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Gas phase
IlIRo =
Gas phase
IlcHo = -2370.40
c; =
-886.67
114.37
c; =
-2468.73
225.70
98.33
79PRI/SAP
Liquid phase
IlrHo = -969.60
c; =
Liquid phase
/lIfO = -2406.30
-2404.28
Solid phase
tlrHo =
-2562.32
-2.02
Reference
79PRI/SAP
So =
tlrS° ;;:
IltG°=
InKr =
-962.10
181.88
244.42
-505.77
-811.30
327.27
-7.50
69KOUIVA
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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1064
E. S. DOMALSKI AND E. D. HEARING
T AB~ 50. Fluorides (46) - Continued
2,2,3,3-TetraOuoro-l-propanol
C3H.F4
(1 x C-(H)(C)(F)2) + (1 x C-(C)2(F)2) + (1 x C-(Hh(O)(C)) +
(1 x O-(H)(C»
,
Literature - Calculated = Residual
Gas phase
Il rHo = -1061.30
c;
=
Liquid phase
Il rHo = -1114.90
-1058.36
122.13
-2.94
-1114.90
0.00
TABLE
2,2,3,3,4,4,4-HeptaOuoro-l-butanol
(1 x Q-(H)(C» + (1 x C-(H)2(O)(C»+ (2 x C-(C)2(F)2) +
(1 x C-(C)(F)3)
Reference
73ROC/SYM
69KOUIVA
2,2,3,3,3-Pentaftuoro-l-propanol
C3H3FsO
(1 x Q-(H)(C» + (1 x C-(H)2(O)(C» + (1 X C-(C)2(F)2) +
(1 X C--(C)(F)3)
50. Fluorides (46) - Continued
Literature - Calculated = Residual
Gas phase
Il rHo =
c;
Gas phase
Il rH o = -1310.30
C; =
Liquid phase
Il rHo = -1354.70
-1277.43
132.90
-1336.74
-32.87
-17.96
Reference
-1688.82
174.32
=
Liquid phase
Il rHo = -1781.90
-1737.11
-44.79
71 KOUIVA2
2,2,3,3,4,4,5,5-0ctaOuoro-l,6-hexanediol
(2 X Q-(H)(C» + (2 x C-(H)2(O)(C» + (4 x C-(C)2(F)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
C~3F.,o
CdLFSOl
Reference
Reference
73ROC/SYM
Gas phase
lleHo = - 2084.20
C; =
- 2030.02
242.66
Liquid phase
lleHo =
-2056.08
Solid phase
lleHo = - 2173.40
- 2180.40
-54.18
74KOUSLA
7.00
74KOUSLA
69KOUIVA
PentaOuorophenol
CJIFsO
(1 x Q-(H)(CB» + (1 x C.,(O)(CB)2) + (5 x C.,(F)(CB)2) +
(4 x ortho corr-(F)(F»
Literature - Calculated = Residual
Gas phase
Il rH o =
- 956.80
C;
=
Liquid phase
Il rHo =
1007.70
c; =
So =
IlrS o =
IltG° =
lnKe =
Solid phase
Il rH o = -1024.10
C;
=
So =
lleS o =
Il tGo =
InKe =
-987.75
164.52
30.95
Reference
PentaOuorobenzoic acid
C7HFs0 1
(1 x O-(H)(CO» + (1 x CQ-(O)(CB» + (5 x C.,(F)(CB)2) +
(4 xortho corr-(F)(F»+ (1 x CB-(CO)(CBh)+
(2 x ortho corr-(F)(COOH»
Literature - Calculated = Residual
69COXIGUN
Gas phase
IlcHo = -1147.90
-1053.36
269.80
304.25
-404.70
-932.70
376.24
45.66
Liquid phase
Il rH o =
C; =
42.15
-1.40
69COXIGUN
7.40
69COXIGUN
68AND/COU
Solid phase
Il rHo = -1239.60
-1066.25
189.21
229.16
-479.79
-923.20
372.41
-1146.50
Reference
69COXIGUN
C; =
So =
lleS o =
IltG° =
InKe =
-1271.14
275.82
-1247.00
205.71
252.94
-564.27
-1078.76
435.17
J. Phya. Chem. R.f. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 50. Fluorides (46) -
TABLE 50. Fluorides (46) -
Continued
2-Fluorobenzoic acid
C,HsFOl
(1 X Cg-{F)(CB)2) + (4 X Cg-(H)(CB)2) + (1 x O-(H)(CO»+
(1 x CO-(O)(CB» + (1 x Cg-(CO)(CB)2) +
(1 xonho corr-(F)(COOH»
Continued
4-F1uorobenzoic acid (Continued)
C,HJFOz
(4 x C B-(H)(C8)2) + (1 x CB-(F)(CBh) + (1 x O-(H)(CO» +
(1 x CO-(O)(CB» + (1 x CB-(CO)(CB)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
1065
Reference
Reference
Solid phase
AfHo
Gas phase
!J.Jr =
Uquid phase
1l,J{0=
c;
c;
~469.82
-573.70
218.18
==
Solid pbase
A,J{° = - 567.60
c; =
so =
A,s° =
At.G° ==
JnKf ==
-566.88
158.03
184.78
-488.21
-421.32
169.96
= - 56R.60
=
So =
-0.72
56SCO/GOO
!J.tS° ==
158.03
184.78
-488.21
AtO° =
-441.32
InKc ==
178.03
--
----------------
»
Literature - Calculated'; Residual
Reference
-1604.30
Liquid phase
!J.{Ho = - 1645.30
c; =
So ;;:;
!J.rS o =
!J.~;o
c;
=
InKf =
-489.82
-1556.10
210.96
-48.20
74SLA/KOL
-1652.03
298.75
427.84
-839.45
-1401.75
565.46
6.73
74SLA/KOL
~taftuoropropane;Pe~uoropropane
-573.70
218.18
=
(2 x C-(C)(F),) + (1 x C-(C)2(Fh)
Literature - Calculated == Residual
Solid phase
AHo ==
- 582.00
AfSo ==
-586.88
158.03
184.78
-488.21
1lt.G0=
-441.32
JoKf =
178.03
c;
==
So =
Reference
Gas phase
c; =
3-F1uorobenzok acid
C, HsFOz
(4 X CD-(H)(CD):a) + (1 X Cu-(F)(CD):t) + (1 x O-(H)(CO» +
(1 x CQ-(O)(CB + (1 x Cu-{CO)(CB)2)
56SCOJGOO
Bis-(3,3,3-triRuoropropyl)ether
CdI.F,O
(2 x C-(C) (F)J) + (2 x C-(Hh(C)2) + (2 x C-(H)z(O) (C» +
(1 xO-(C)z)
aeHo ==
Liquid pbase
A,J{°=
18.28
Literature - Calculated = Residual
-----------------
Gas phase
ArH°=
-586.88
4.88
Reference
56SCO/GOO
Gas phase
b,.fHo
c;
=
=
1760.12
-1759.01
147.40
-1.11
67KOLITAL
4-FluorobeDzoic acid
C,HsFOl
(4 x CB-(H)(CB)z)+(1 x Ce-{F)(CB)2) + (1 x O-(H)(CO»+
(1 x CO-(O)(CB + (1 x Cs-{CO)(C8 )z)
»
Literature - Calculated = Residual
Gas phase
afH" =
- 494.50
-489.82
Liquid phase
IlrH° =
c; =
-573.70
218.18
-4.68
Reference
69COX/GUN
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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1066
E. S. DOMALSKI AND E. D. HEARING
TABLE 51. Chlorides (116)
TABLE 51. Chlorides (116) -
l-Cblorobutane
Cblorometbane; Metbyl cbloride
Literature - Calculated == Residual
Reference
Gas phase
-81.90
-81.90
c;
40.75
234.37
40.75
234.47
-78.62
-58.46
23.58
==
so ==
fl.eSo ==
fl.tG° ==
InKe ==
0.00
0.00
-0.10
C..H,CI
(1 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(CI». a = 3
(1 x C-(H)3(CI). methyl chloride). a == 3
AfHO ==
Continued
71FLEIPIL
69STU/WES
69STU/WES
Gas phase
AJlo =
C; =
So ==
fl.tS° =
fl.tG°=
InKe
-
Literature - Calculated == Residual
Reference
154.60
107.57
358.07
-1.63
AAWAn
-1.47
2.32
69STU/WES
-2.13
-1.44
75STR/SUN
85LAI/WIL
-152.97
109.04
355.75
69STU/WES
-366.27
-43.77
17.66
=
Liquid phase
Chloroetbane
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CI». a == 3
Literature - Calculated = Residual
fl.fHo
=
C; =
Reference
So =
lltS° =
fl.tG°=
-188.10
159.64
InKf ==
-185.97
161.08
252.33
-469.69
-45.93
18.53
Gas phase
AeRO
=
-
C; ==
So ==
fl.cSo
=
112.26
62.72
275.85
-111.71
63.26
277.43
-171.97
fl.tG°==
-60.44
=
24.38
InKc
-0.55
-0.54
-1.58
71FLE/PIL
69STU/WES
69STU/WES
l-CbJoropentane
C"HuCJ
(1 x C-(H)3(C» + (3 X C-(Hh(C)2) + (1 X C-(H)2(C)(CI». a = 3.
Literature - Calculated == Residual
Reference
Gas phase
AeRO =
Liquid phase
fl.eHo ==
C; =
So =
fl.eSo =
-136.90
103.30
186.27
fl.tG° ==
InKe ==
-134.51
100.24
187.57
-261.82
-56.45
22.77
-2.39
3.06
-1.30
48GORIGIA
48GORIGIA
48GORIOIA
C; =
So =
fl.tS° =
lltG°=
-175.20
130.46
397.02
JnKe =
-173.60
131.93
394.91
-463.42
-35.43
14.29
-1.60
-1.47
2.11
68WAD
69STU/WES
69STU/WES
-211.70
-1.74
75STR/SUN
Liquid phase
llrHo ==
l-Cbloropropane
C3 H7 CI
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(C)(Cl». a == 3
- 213.44
C;
==
So ==
191.50
284.71
-573.62
-40.68
16.41
fl.tS° =
Literature - Calculated == Residual
Reference
fl.tG° ==
InKc =
Gas phase
fl.cHo ==
-132.51
C; =
84.68
So =
319.11
-132.34
86.15
316.59
ArS° -
-269.12
fl.tG° ==
-52.10
21.02
InKc ==
-0.17
-1.47
2.52
71FLE/PIL
69STU/WES
69STU/WES
l-Cblorooctane
Literature - Calculated -
Gas phase
fl.cHo =
Liquid phase
fl.r1r ==
-160.40
C; =
131.38
so =
=
fl.tS°
fl.tG°==
InKe =
C;
-160.24
130.66
CaH17CI
(1 X C-(H)J(C» + (6 X C-(H)2(C)2) + (1 X C-(H)2(C)(Cl»
-0.16
0.72
219.95
-365.75
-51.19
20.65
-
238.88
==
Re~idual
Reference
-235.49
200.60
-3.39
68WAD
-288.89
282.76
381.85
-885.41
-24.91
10.05
-2.41
75STR/SUN
77MAN/SEL
1881REI
Liquid phase
fl.cHo ==
- 291.30
C; =
So =
fl.tS° ==
fl.tG° ==
InKe ==
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 51. Chlorides (116) -
TABLE 51. Chlorides (116) - Continued
l-Cblorododecane
CuHuCI
(1 x C-(H)3(C» + (1Ox C-(H)2(C)2) + (1 x C-(H)2(C)(CI»
Literature - Calculated = Residual
Continued
l-Chloro-2-metbylpropane
C..H,CI
(2 x C-(H)3(C» + (1 x C-(H)(C)3) + (2 X -CH3 corr (tertiary» +
(1 x C-(H)2(C)(Cl», 0' = 9
Reference
Literature - Calculated = Residual
Gas phase
l1.po =
- 321.98
c; =
Liquid phase
l1. rHo = - 392.31
c; =
So
=
=
l1.tS°
l1.,G0=
InKr =
-318.01
292.16
-3.97
-391.81
404.44
511.37
-1301.13
-3.88
1.56
-0.50
75STR/SUN
Gas phase
l1.fHo =
-159.40
c; =
108.49
So =
353.80
~rS°
75STR/SUN
~fSo
c;
=
-441.79
429.50
=
Liquid phase
~eHo =
-191.10
c; =
158.57
So =
l-Cblorooctadecane
C18H3,CI
(1 x C-(H)3(C» + (16 x C-(H)2(C)2) + (1 x C-(H)2(C)(Cl»
Gas phase
l1.fHo =
- 446.04
=
~tG°=
InKe
Literature - Calculated = Residual
-4.25
=
~tG°=
InKc
=
So ==
l1.rSo =
l1.!J 0 =
InKr ==
75STR/SUN
-546.19
586.96
705.65
-1924.72
27.67
-11.16
1.99
75STR/SUN
Literature - Calculated =Residual
Gas phase
l1.Jlo =
-180.33
C; = 133.89
So =
399.82
l1.rS o =
l1.,o0 =
InKf =
C~HIICI
0.15
0.47
l1.Jlo=
=
=
=
l1tG° =
InKf =
-216.98
179.50
53SMI/BJE
48KUR
Gas phase
~fHo ==
-144.90
C; =
87.32
So =
304.18
l1.tS° =
Reference
-144.65
86.46
-0.25
307.71
-3.53
71FLEIPIL
69STU/WES
69STU/WES
-1.35
31MAT/FEH
0.86
-277.99
-61.77
24.92
Liquid phase
~cHo
=
c;
=
-172.10
-170.75
138.98
Reference
2-Chlorobutane
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)(C)2(CI»,
180.29
131.96
381.17
-477.16
-38.03
15.34
-0.04
1.93
18.65
-216.98
188.52
279.36
0.00
-9.02
69STUlWES
69STU/WES
69STU/WES
-578.97
-44.36
17.89
Literature - Calculated = Residual
Gas phase
l1. rHo = -161.20
C;
108.49
So =
350.41
ArS° =
Liquid pha!Ole
So
-191.25
158.10
246.98
-475.04
-49.62
20.02
68WAD
69STU/WES
69STU/WES
2-Cbloropropane
(2 x C-(H)3(C) + (1 x C-(H)(C)2(CI» +
(2 x -CH3 corr (tertiary», 0' = 9
~tG°
l-Chloro-3-metbylbutane
(2 x C-(H)3(C)+ (1 x C-(Hh(C)2) +(1 x C-(H)(Ch)+
(2X-cH3 corr (tertiary»+(1 xC-(H)2(C)(CI», 0' = 9
ArSo
0.26
-0.58
11.79
Reference
Reference
InK! =
c;
-159.66
109.07
342.01
-380.00
-46.36
18.70
Literature - Calculated = Residual
Liquid phase
l1.r1fO = - 544.20
c; ==
1067
69STU{WES
48KUR
~tG°
-160.76
109.35
346.87
0'
C"H,CI
9
Reference
-0.44
-0.86
3.54
68WAD
69STU/WES
69STU/WES
-0.68
53SMI/BJE
-375.14
-48.91
19.73
JnKe
Liquid phase
l1.f H o =
C;
=
-192.80
192.12
169.40
J. Phvs. Chem. Ref. Data. Vol. 22. No.4. 1993
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E. S. DOMALSKI AND E. D. HEARING
1068
TABLE
51. Chlorides (116) - Continued
l-Chlorohexane
(2 x C-(H)3(C» + (3 x C-(H)2(Ch) + (1 x C-(H)(C)2(Cl»
Literature - Calculated = Residual
TABLE
C~13CI
51. Chlorides (116) -
Continued
2·Chloro-l.methylbutane
(3 x C-(H)3(C» + (1 x C-(H)2(C)Z) +
(2x-CH3 corr (quaternary»+ (1 xC-(C)3(Cl», a
c; =
-202.02
-1.28
68WAD
155.13
Gas phase
afRO =
- 202.20
c; =
131.59
So =
368.44
Liquid phase
!J.rRo
c;
= - 246.10
=
-243.58
230.24
-2.52
Reference
arS°
=
lfiKr
=
arcr =
56KIR
l-Chloro-3-methylbutane
CsHu CI
(3 x C-(H)3(C»+ (1 x C-(H)(C)3)+ (2 X-CH3 corr (tertiary»+
(1 x C-(H)(C)z(Cl»
Literature - Calculated = Residual
Liquid phase
afRO =
- 235.70
::;;
c; =
-188.08
2.98
c; =
- 226.60
-223.13
i96.84
-3.47
73 ESI/KAB
Gas phase
afRO =
-129.10
C; =
78.66
308.19
So =
a,s°
=
!J.((JO =
2.Chloro-2-methylpropane
(3 x C-(H)3(C»+ (3 x-cH3 corr (quaternary»+
(1 x C-(C)3(CI», rr = 81
I .iteratllre - raicillated = Residual
Liquid phase
afRO =
-164.50
C; =
128.87
a,(JO
- 1R2.40
-1R4.16
1.76
114LEV/AND
114.22
322.17
7.40
1.01
69STUlWES
69STUlWES
alSo =
!J."G0 ::;;
106.82
321.16
-400.85
-64.65
=
26.08
InKf
-234.12
-1.58
53SMIIBJE
Reference
-
...
=
=
_----
-138.90
75.06
312.72
-182.88
-84.38
34.04
-173.80
127.52
2OR.54
9.80
3.60
-4.53
9.30
1.35
-0.01
..
-212.78
69STU/WES
69STUtWES
58SIN/STU
40PIT
40PTT
----
l,2-Dichloropropane
(1 x C-(H)2(C)(Cl» + (1 x C-(H)3(C» +
(1 x C-(H)(C)z(CI». rr = 3
Literature - Calculated =Residual
Liquid phase
afRO =
- 211.40
58SIN/STU
-287.05
-88.21
35.59
=
InKe
Gas phase
=
So =
208..53
SO =
Reference
!leS°
c;
69STUlWES
31MAT/FEH
69STU/WES
132.27
InKr =
A,Ro::;;
-1.97
1.88
-1.02
68WAD
Liquid phase
allo =
-200.23
129.71
369.46
-488.87
-54.47
21.97
Literature - Calculated =Residual
-185.10
Reference
l,2-Dichloroethane
(2 x C-(H)2(C)(Cl». rr = 2
Gas phase
all o
= 27
Reference
LIterature - (.;alculated = Residual
Gas phase
!J.rJfO =" ,- 203.30
CsHuCI
1.38
Reference
68WAD
Gas phase
!J.fRo
Cft
=
-162.80
-167.32
98.20
98.26
=
So
351.46
aeS°
348.77
acCr =
-283.14
-82.90
InK! =
33.44
4.52
-0.06
2.69
49DREIMAR
69STU/WES
69STU/WES
Liquid phase
o.f1JO -
C;
=
- 198.80
-205.68
6.88
49DRE/MAR
166.26
J. Phy•• Chern. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERT,ES OF ORGANIC COMPOUNDS
TABU:: '1. Chlorides (116) -
l,3·Dicbloropropane
(1 xC-(Hh(Ch) + (2 x C-(H)z(C)(Cl»,
TABLe
O..mtinucu
:n.
Clducidc.s (116) -
1069
Continued
2,2~Dichloropropane
C1
(Continued)
(2 x C-(H»)(C» + (1 x C-(C)2(Cl)2) +
(2x-CH3 rorr (quaternary», C1 = 18
=2
Ljterature - Calculated = Residual
Reference
Literature - Calculated =Residual
Reference
Gas phase
=
-159.20
C; =
So =
~"s0 =
fl,o°=
99.62
351.08
dfRo
lnKf
-159.53
97.95
351.88
0.33
1.67
-0.80
68WAD
69STU/WES
69STUIWES
Liquid phase
ArRo = -205.80
C; =
c;
-76.04
30.67
1,1,1-Tricbloroethane
(1 x C-(H)J(C» + (1 x C-(C)(Cl)3)
= - 200.00
=
S"
:=
,.,.
ArGO
InKr
-=
53SMI/BIE
-280.03
=
A~o
0.00
147.20
Liquid phase
brH°
-205.80
-199.53
157.94
-0.47
Gas phase
AfRO
-145.00
-82.96
33.46
::=
Literature - Calculated = Residual
53SMI/BJE
240.92
-390.98
C2H3Ch
C; ...
Reference
-124.24
93.91
-20.76
71MAN/RIN
-160.54
-13.96
138.68
229.21
-312.58
-67.34
5.71
-2.52
7lMAN/RIN
73AND/COU
73AND/COU
Liquid phase
1,1-Dichloroethane
(1 x C-(H)3(C) + (1 x C-(H)(C)(CI)2),
AfHo
(J'
So
Literature - Calculated = Residual
Reference
-121.36
76.42
301.47
"'"
-194.13
A,o°;;;:
-63.48
~rS~
InKr
-6.24
-0.19
3.50
67LACIAMA
69STUlWES
69STUlWES
C;
ArGO
27.17
1,1,2-Trichloroethane
Literature - Calculated
=Residual
=1
Reference
Gas phase
=
-158.40
-150.21
-8.19
>=
126.27
211.75
121.50
4.77
0.00
So =
6(So =
=
=
25.61
""
174.50
144.39
226.69
(1 x C-(H)(C)(Cl)z) + (1 x C-(H)z(C)(CI)), <r
Liquid pbase
AJfo
=
-
drS ° =
AtG°
InK!
Gas phase
fllHo...
-127.60
C; ...
76.23
So ...
304.97
=
c; =
= 3
211.75
56Ll/PIT
56Ll/PIT
56LI/PIT
-283.84
-65.58
=
InK( =
AfHo
-148.55
88.22
-2.65
-5.42
=
=
342.52
-199.27
-89.14
69STUIWES
69STUIWES
InK! =
35.96
-2.00
56KIR
AtS°
I1tG
26.46
=
C; =
So
o
-151.20
88.99
337.10
Liquid phase
ArHo =
-191.50
Z,2-Dkhloropropane
c; =
(2 x C-(Hh(C» + (1 x C-(Ch(Clh) +
(2X-cH3 corr (quaternary), 0' = 18
Literature - Calculated = Residual
Reference
So :::::
AfS o :::;
dtG":::::
InK(
-189.50
0.77
72LAY/WAD
148.78
232.72
-309.07
-97.35
39.27
Gas phase
AcHo ...
C; ...
Sf) =
AfSo ...
A,G°=
JnKf =
105.86
326.02
-173.20
105.86
326.02
-305.89
-82.00
0.00
0.00
69STUIWES
69STIJlWES
33.08
J. Phys. Chem. Ref. Data, Yol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1070
TABLE
51. Chlorides (116) -
Continued
TABLE
(2 x C--(H)z(C)(Cl» + (1 x C-(H)(C)2(CI»,
0'
(1 X C-(H)z(C)2) + (1 x C-(C)(CI)J) + (1 X C-(H)2(C)(CI»
== 2
- Residual
Reference
Gas phase
Gas phase
=
=
So =
I1rS° =
atG°=
InK, =
Cal~ulated
Litcraturc -
Litt:Hlturt: - Cah;ulalt:lI "'" Rt:;sidual
c;
C:tH.Clc
1,1,1,3-Tetrachloropropane
1,2,3-Tricbloropropane
aJ-fO
51. Chlorides (116) - Continued
-194.51
110.06
384.06
-294.05
106.84
43.10
112.21
382.92
Liquid phase
I1(Ho = -230.60
c; ==
183.68
arHo
2.15
-1.14
69STU/WES
69STU/WES
-172.06
128.60
=
=
Liquid phase
I1 rH o == -208.70
196.40
C; =
So
284.30
AtS =
atG°=
InKe ==
14.37
-9.86
54BJE/SMI
41NEUNEW
0'
-225.56
196.38
282.56
16.86
0.02
1.74
70KOurOM
74KOlNOR
74KOlNOR
-441.75
Q
-244.97
193.54
-93.85
37.86
Pentachloroethane
(1 x C-(C)(CI)J) + (1 x C--(H)(C)(O)2),
1,1,2,2.Tetracbloroetbane
(2 x C--(H)(C)(CI)2)'
c;
0'
== 3
=2
Literature - Calculated = Residual
Literature - Calculated == Residual
Reference
Reference
Gas phase
Gas phase
arHo ==
c; ==
So =
arS°==
atG°=
InKr ==
-148.80
100.79
362.71
Liquid phase
a,H° = -194.60
C; =
165.27
So ==
arS° ==
atG° ==
InKf =
-158.20
101.38
360.80
-227.20
-90.46
36.49
-205.20
170.04
256.90
-331.10
-106.48
42.95
9.40
-0.59
1.91
10.60
-4.77
72LAY/WAD
69STUIWES
69STUlWES
53SMI/BJE
48KUR
I1rH o =
C; ==
So =
I1rS° =
atG°=
InKf =
-142.00
117.74
380.53
Liquid phase
arH o = -189.90
Cop
196.23
So ==
arS° ==
atG°==
InKf =
Hexachloroethane
(2 x C--(C)(CI)J),
19.08
-1.13
4.24
56KIR
69STU/WES
69STU/WES
-215.53
187.22
274.36
-359.84
-108.25
43.67
25.63
9.01
56KIR
48KUR
ClCI,
0'
== 2
CJRtClc
1,2,2,3-Tetrachloropropane
(2 x C-(H)2(C)(CI»
-161.08
118.87
376.29
-257.91
-84.18
33.96
+ (1 x C-(Ch(CI)2)
Literature - Calculated == Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
J1 rHo ==
==
C:
Liquid phase
arHo = -251.80
c; =
arHo =
C; ==
So
I1rS° ==
atG°==
InKf ==
-218.46
129.46
-275.60
201.76
23.80
-143.50
136.36
396.52
-163.96
136.36
398.52
-281.88
-79.92
32.24
20.46
0.00
-2.00
63PUY/BAL
69STU/WES
69STUIWES
69HU/SIN
Liquid phase
=
c; =
4,8°
sO
arS°
=
=
atG° =
InKe =
198.24
-225.86
204.40
-6.16
75RAK1GUT
237.32
291.82
-54.50
75RA.K/GUT
-388.58
-110.01
44.38
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
51. Chlorides (116) -
Continued
TABLE
l,l-Dic:hloroethylene
(1 x Co(H)2) + (1 x Cr(Cl)2),
Tetrachloroethylene
(2xCo(Clh),0' = 4
Literature - Calculated = Residual
>=
c; So =
Gas phase
AfH o =
12.22
14.81
-12.21
93.72
1.21
69STU/WES
c;
2.60
94.93
~
67.03
68.24
-1.21
69STU/WES
340.83
339.29
-118.13
1.54
69STU/WES
So =:
ArS°=:
IltG° =:
InKr =
288.07
285.17
-79.86
38.62
-15.58
2.90
69STUIWES
13.56
-6.46
53SMI/BJE
82GRO/ING
-10.33
-13.77
6.45
0.00
71MAN/RIN
59HILIMCD
59HIUMCD
26MAT
12.20
-4.92
So =
IlrS° =
-64.16
152.94
230.70
-226.72
-1.39
tnKe =
(1 xCr(H)2)+(1 x Co(H)(CI»,
(J
A,Go -
38.41
InKr
15.50
=:
(2x Cr(H)(CI»+ (1 x cis corr-(X)(X»,
= 1
Literature - Calculated = Residual
Reference
Gas phase
JnKr =
=:
104.84
201.54
-163.48
59HILIMCD
l,2-Dichloroethylene (Z)
Chloroethylene
35.30
53.72
263.93
Liquid phase
Il(Ho ;;;;
-24.10
c; ;;;;
111.29
So =:
201.54
IlrS°
3.44
-
=
c; =
SO =
IlrSo =
1ltC)0 =
Reference
-23.02
Liquid phase
Ilrll° =
- 50.60
C; =
146.48
IlrH o
=2
-10.80
AlSo ""
A,,{JO ""
JnKe =
!J.1G O
(J
Continued
Literature - Calculated =Residual
Reference
Gas phase
Arll°
51. Chlorides (116) -
1071
30.69
54.13
263.37
-55.45
4.61
-0.41
0.56
62LAC/GOT
69STU/WES
69STU/WES
Gas phase
Il(H o =
c;
So
IlrSo
=:
=
(J
=2
Literature - Calculated = Residual
Reference
4.60
65.05
289.53
-0.14
-0.45
-0.41
47KETNAN
69STUIWES
69STUIWES
-1.0<)
0.56
53SMIJBJE
34MEH2
4.74
65.50
289.94
-75.09
=:
47.:22
Apo
~
27.13
-19.05
InKr
=:
-10.94
Liquid phase
2-Cbloro-l-propene
(1 x Cr(C)(Cl» + (1 X C-(Hh(C»
ClHsC)
Literature - Calculated = Residual
-21.00
-21.00
0.00
C"H5 CI
Literature - Calculated = Residual
(J
=1
Gas phase
IlJ-fO =
InKf =
-25.34
113.24
75.35
306.64
-6.81
77.65
307.81
-147.32
37.11
-14.97
-2.30
-1.17
C1H1CI1
Reference
69STU/WES
69STU/WES
Literature - Calculated = Residual
Reference
5.00
66.65
289.90
47KETNAN
69STUIWES
69STUlWES
Gas phase
IlrHo =
C;
=:
So ==
I1I S o
A~o=
-26.40
113.80
70SHE/ROZ
(1 x Cr(Hh) + (1 x Cr(H)(C» + (1 x C-(H)2(C)(CI»,
=
So =
IlrS° =
=
1,2- Dichloroethylene (E)
(2 X Cr(H)(Cl», (J = 2
1-Chloro.l.propeDe
C;
=
Reference
Gas phase
Ilpo=
IlfRo
c;
+ (1 X Cr(Hh)
8.74
65.50
289.94
~
-75.09
1l,G0 ==
luKr ==
31.13
-12.56
Liquid phase
IlrHo ==
-24.30
C; ==
112.97
-25.34
113.24
-3.74
1.15
-0.04
1.04
-0.27
53SMI/BJE
34MEH2
J. Phys. Chem. Ref. Data, Vo'.22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1072
TABLE 51. Chlorides (116) -
Trichloroethylene
(1 x Co(H)(CI» + (1 x co(clh),
Gas phase
ArHo =
c; =
So =
!:leS o =
ArGO =
InKe =
0'
=
TABLE 51. Chlorides (116) -
Continued
Hexachlorobenzene (Continued)
(6x CB-(CI) (CBh) + (6 xortho carr-(Q)(Cl»,
1
Literature - Calculated = Residual
Reference
-8.00
80.21
324.80
LiqUid phase
-44.40
AfH o =
c; = 124.68
-0.86
0.60
1.54
44MCD
69STU/WES
69STU/WES
-44.75
133.09
0.35
-8.41
53SMI/BJE
33TRE/WAT
Literature - Calculated = Residual
C3 H3Ch
Liquid phase
ArHo = -111.45
c; =
So =
!:leS° =
ArGO =
InKe =
Solid phase
-141.77
AeHo =
c; = 201.29
So =
260.24
AeS° =
/lrG° =
InKe
=
0.00
69HU/SIN
C3 H3 CI
0'
69PLNGLA
-141.00
201.30
260.22
-443.14
-8.88
3.58
-0.77
-0.01
0.02
83PLNSIM
58HIUKRA
58HIUKRA
= 3
Gas phase
So =
/leS° =
71.96
284.51
CJlsCI
0'
= 2
0.00
0.00
71.96
284.51
Gas phase
AeHo =
c; =
SO =
/leS° =
!:lrG°=
InKr =
69STUlWES
69STUtwES
-40.06
Liquid phase
!:leHo =
to.50
c; =
150.08
SO =
197.48
AeS° =
ArGO =
InKe
Hexachlorobenzene
(6x C-<Cl)(CB)2) + (6xortho corr-(CI)(CI)),
50.90
98.03
313.46
0'
Literature - Calculated = Residual
52.02
97.38
312.87
-159.49
99.57
-40.17
-1.12
0.65
0.59
68WAD
69STUlWES
69STUIWES
8.60
148.67
199.82
-272.53
89.86
-36.25
1.90
1.41
-2.34
54HUB/KNO
37STU
37STU
= 12
=
C,CL;
Reference
l-Chloro-4·methylbenzene: p·Chlorotoluene
C.,U,CI
(1 x C B-(Cl)(CB)2) + (4 x CB-(H)(CBh) + (1 x C B-(C)(CB)2) +
(1 x C-(H)3(C»
Literature - Calculated = Residual
Gas phase
!:lrH°=
c;
=
So =
AeS° =
ArGO =
InKe =
-44.70
175.31
441.20
-45.18
175.98
441.82
-261.54
32.80
-13.23
J. PhVA. Cham. RAf. Oat•. Vnl.
0.48
-0.67
-0.62
~~.
Nn. 4.
Reference
Reference
Literature - Calculated = Residual
c; =
Reference
-2.25
Literature - Calculated = Residual
l-Cbloropropyne
(1 x C-(H)3(C» + (1 x c.-(C» + (1 x C,-(CI»,
12
Reference
-70.14
-101.80
=
-109.20
211.62
332.82
-370.54
1.28
-0.51
Chlorobenzene
(1 x CB-(CI)(CBh) + (5 x CS-(H)(CB)2),
Liquid phase
Arlr = -101.80
0'
Literature - Calculated = Residual
-7.14
79.61
323.26
-87.96
19.09
-7.70
1,2,3-Trichloropropene
(1 x C-(H)2(C)(Cl» + (1 x Co(C)(CI» + (1 x Co(H)(Cl»
Gas phase
/leH o =
Continued
83PLNSIM
69STUtwES
69STU/WES
Gas phase
AeHo =
c; =
Reference
19.59
119.25
1QQ~
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
51. Chlorides (116) -
Continued
1.Cblor0-4-metbylbenzene; p.Chlorotoluene (Continued)
C7H,c1
(1 x CB-(Cl)(CB)z) + (4 x Cr(H)(CB)2) + (1 x C,,(C)(CBh) +
(1 x C-(H)J(C»
Literature - Calculated = Residual
c; =
-19.90
So =
AfSo =
A/Jo =
InKf =
-28.01
8.11
53SMIJBJE
Liquid phase
AfHo =
-51.76
c; =
234.75
-373.91
83.47
-33.67
So =
AfS o =
Af(;o =
-52.82
1.06
18.QO
18.90
0.00
282.15
(l·Chloroethyl)benzene
C.H,Cl
(5 x Cs-(H)(CBh) + (1 x CB-(C)(CB)2) + (1 x C-(H)2(C)(CB» +
(1 x C-(H)2(C)(Cl)
R~f~ren~~
7OCOX/PIL
c;
-32.60
0.00
=
1.90
140.94
=
56KIR
Liquid phase
AcHo =
- 58.20
c; =
1.Chloro-2.etbylbenzene
C.H.Cl
(1 x Cs-{CI)(CB)2) + (1 x C-(H)3(C» + (1 x C-(H)2(C)(CB» +
(1 x Cs-{C)(CB)2) + (4 x C,,(H)(CB)2) +
(1 xortho corr-(alk)(X»
Literature ~ Calculated = Residual
So =
At;S° ""
-468.46
A/Jo ::
1nKf ::
-35.47
-6.45
69HU/SIN
87.92
I·Cbloronaphtbalene
C1oH7CI
(1 x CB-(CI)(CBh)+(7XCB-(H)(CBh)+(2XCBrlCBF)(CB)2)
-6.70
c; =
0.76
-7.46
49DRE/MAR
144.86
Liquid phase
ArH° =
- 54.10
c; =
-46.52
195.47
=
282.15
-462.83
91.47
InKr =
-36.90
So =
AfSo =
AtG°
-51.75
210.16
276.52
Reference
Gas phase
AfHo =
Reference
Gas phase
Il rHo
Liquid phase
!lJlo =
- 32.60
54HUB/KNO
-462.83
85.17
-34.36
Literature - Calculated = Residual
Gas phase
AfRo =
Reference
. 195.47
InKf =
Literature - Calculated == Rf"sidll~1
Continued
Literature - Calculated = Residual
172.57
Benzyl cbloride
C7H7CI
(5 x Cs-{H)(CS)2) + (1 x CB-(C)(CS)2) + (1 x C-(Hh(CB)(CI»
51. Chlorides (116) -
1.Chloro-4-ethylbenzene (Continued)
C.H,CI
(1 x Cr(CI)(CBh) + (4 x C,,(H)(CB)2) + (1 x Cs-(C)(CB)2) +
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CB»
Reference
Liquid phase
AfHo =
TABLE
1073
-7.58
54HUB/KNO
Gas phase
AfRO =
c; =
Literature - Calculated =Residual
Reference
119.60
-0.24
7OCOXIPIL
-2.18
56SMI
124.60
Liquid phase
AfRO =
54.40
c;
=
So =
Ilt.S° =
1·Cbloro-....etbylbenzene
CaU,CI
(1 x CB-(CI)(CB)2) + (4 x CB-(H)(CB)2) +(1 x Cs-CC)(CB)2) +
A/Jo=
1nKe =
119.84
56.58
213.07
246.48
-379.40
169.70
-68.46
(1 x C-(H)3(C» + (1 x C-(H)2(C)(CB»
Literature - Calculated == Residual
Gas phase
AJlo =
c; =
-3.64
-1.75
-1.89
Reference
49DRE/MAR
144.86
J. Phya. Cham. Ref. Data, Vol. 22, No.4, 1093
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E. S. DOMALSKI AND E. D. HEARING
1074
TABLE
51. Chlorides (116) -
Continued
TABLE
2-Cbloronapbtbalene
C.eH7 CI
(1 x CB-(CI)(CBh) + (7 x CS-(H)(CB)2) + (2 x CSr(CSF)(CB)2)
Literature - Calculated = Residual
Gas phase
/lllo=
137.20
c; =
Liquid phase
/lrBo =
SO ;;:::
/lrS° =
/l,G0;;:::
=
Solid phase
/lrBo ::
c; =
17.36
55.20
SO =
/leSo =
/l,G0 =
InK! =
41.91
179.06
190.62
-435.26
171.68
-69.26
So =
/leS° =
/ltG° =
29.63
113.47
341.46
InKe =
30.68
113.10
341.64
-176.92
83.43
Gas phase
/lrBo ;;:::
c; =
SO =
/leS° =
/l,G0=
InKr ;;:::
Reference
25.50
113.80
343.46
So
/leS°
/l,G0
InK!
56SMI
=
=
=
=
-1.05
0.37
-0.18
Gas phase
/lfHo =
Reference
49DRE/MAR
69STU/WES
69STU/WES
c;
=
So =
/lrSo =
b..,G0 =
InK! =
c; =
SO
/leS°
/ltG°
InKf
69.34
-27.97
-21.76
161.26
226.42
-292.13
65.34
-26.36
0.86
54HUB/KNO
-0.31
C~Ch
Reference
22.18
113.89
336.69
1.00
0.79
-4.95
61WAUSMI
69STU/WES
69STU/WES
=
-37.88
-4.96
54HUB/KNO
147.62
177.74
-340.81
63.73
-25.71
0.14
-2.33
76DWO/FIG
76DWO/FIG
=
=
=
c; =
lltG°
161.26
226.42
-292.13
49DRE/MAR
69STU/WES
69STU/WES
Literature - Calculated = Residual
Liquid phase
/lfB o =
-33.65
-17.76
9.32
0.70
1.82
C6 H.CIz
So =
/leS°
Liquid phase
b..po _
-18.07
16.18
113.10
341.64
-176.92
68.93
-27.81
1,4-Dicblorobenzene
(4 x CB-(H)(CBh) + (2x CB-(CI)(CBh), u ;;::: 2
Literature - Calculated = Residual
c; =
7OCOX/PIL
Literature - Calculated = Residual
c; ; : :
l,2-Dicblorobenzene
(4 x Cs-(H)(CBh) + (2 x CB-(CI)(CB)2) +
(1 xortho corr-(CI)(CI», (J' = 2
Gas phase
/lllo=
l,3-Dicblorobenzene
(4 x CB-(H)(CB)2) + (2 x CB-(CI)(CB)2) +
(1 X meta corr-(CI)(CI», u = 2
Liquid phase
/leBO =
-20.90
13.29
Continued
Reference
56.58
213.07
246.48
-379.40
169.70
-68.46
c; ; : :
InK!
119.84
124.60
51. Chlorides (116) -
S4HUBJ1(NO
=
toKr =
Solid phase
-42.84
AeHo =
147.76
c; =
So =
175.41
/leS°=
/l,G0=
InKf =
21.18
113.10
341.64
-176.92
73.93
-29.82
-31.76
161.26
226.42
-292.13
55.34
-22.32
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE
51. Chlorides (116) - Continued
2,5-Dkblorostyrene
(1 x Ca(H)z) + (1 x Cg(H)(Cs » + (1 x Cs-(Cd)(CB)2) +
(3 x CJr(H)(CB)2) + (2 x Cs-(CI)(CB)z) +
(2 x ol1ho corr-( a1k )(X»
Literature - Calculated == Residual
Csllt;CIz
51. Chlorides (116) -
1075
Continued
4,4' -Dichlorobiphenyl (Continued)
(8 x CB -(H)(CB )2) + (2 x Cs-(CI)(CBh) + (2 x C B-(CB)3)
Literature - Calculated = Residual
CuHaCI1
Reference
Reference
Solid phase
AfRO ==
dIRo =
91.16
153.53
c; =
Liquid phase
ArN° =
35.90
c;
17.30
c; --
Oalj phase
35.73
0.17
So =
AeSo =
AtG° =
InKf =
-5.00
64SMI/GOR
So ==
!leS° =
A"G°
256.74
-557.40
188.49
InKI =
-76.03
58SIN/STU
208.06
288.00
=
22.30
224.70
1,2,4,5-Tetrachloro-3,6-dimethylbenzene
(2 x C-(H)3(C» + (2 x Cs-(C)(CB)2) + (4 x Cs-(CI)(CB)2) +
(2 xol1ho corr-(C)(C)) + (4 xol1ho corr-(alk)(X»
-372.60
146.82
C.H..C~
-59.23
Literature - Calculated:; Residual
CllHsCh
2,2' -Dithlorobipbenyl
(8 x Cs-(H)(Cs)2) + (2 x CB-(CI)(CB}2) + (2 x CB-(CB)J) +
(1 xortho corr-(CI)(Cn)
Literature - Calculated = Residual
Reference
Gas phase
D.cH " --
-76.32
=
188.28
c;
Reference
Liquid phase:
Gas phase
dfHo
c;
=
127.90
=
127.74
193.78
0.16
64SMI/GOR
dfBo =
c; =
So =
dcSo ==
d"G°=
InKe ==
-132.50
234.24
349.48
-534.10
26.74
-10.79
Liquid phase
diHo
=
43.30
286.12
c; =
Solid phase
dfHo
Solid phase
dfHo
c;
=
=
-173.90
c;
=
So _
31.70
=
So =
!J.r.S 0 ~
d"G°=
InKc =
30.30
224.70
256.74
1.40
64SMI/GOR
-176.68
222.58
2.78
275.86
deS° =
d"G° =
InK! =
-607.72
4.51
-1.82
. 557.40
196.49
-79.26
Pentachlorobenzene
(1 x C B-(H)(CB)2) + (5 x C B-(CI)(CB )2) +
(4X0l1ho corr-(C)(C)}) + (1 Xmela corr-(CI)(CI»
4,4' -Dicblorobipbenyl
(8 x CS-(H)(CB)z) + (2 x Cs-(CI)(Cs)z) + (2 x C B-(CS)3)
Literature - Calculated = Residual
Literature - Calculated =Residual
c; -
121.10
119.74
1.36
Reference
Reference
Gas pha.se
c; =
<4HCI!
CIlHsCh
Gas phase
AfHo =
deHo =
69HU/SIN
- 40.00
-38.34
-1.66
85PLNSIM
160.26
64SMI/GOR
193.78
Liquid phase
=
-86.84
So
ArS° =
d"G°=
199.03
306.22
-350.94
17.79
ti.fH"
Liquid phase
ArN° =
=
c;
c;
35.30
286.12
InKI =
-7.18
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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1076
E. S. DOMALSKI AND E. D. HEARING
TABLE
51. Chlorides (116) - Continued
Pentachlorobenzene (Continued)
(1 x CB-(H)(CB)2) + (5 x Cs-(Cl)(CB)2) +
(4 x orlho corr-(Cl)(CI»+ (1 X meta corr-(CI)(CI»
Literature - Calculated = Residual
Solid phase
l1r1fO =
-120.40
c;
=
So =
6. f =
so
I1rG°=
InK! =
-115.47
187.88
239.60
-417.56
9.02
-3.64
-4.93
TABLE
CJlCls
4-Chlorophenol
CJlsClO
(4 x CB-(H)(CS )2) + (1 x Cs-(CI)(Coh) + (1 x CB-(O)(CB)2) +
(1 x O-(H)(Co»
Reference
85PLNSIM
51. Chlorides (116) - Continued
Literature - Calculated = Residual
Gas phase
I1fHo =
-145.80
c;
=
Liquid phase
I1fH o =
-181.30
c; =
So =
lltS" =
Chlorocyclohexane
(5 x C-(H)2(C)2) + (1 x C-(H)(C)2(CI» +
(1 x Cyclohexane (sub) rsc)
Reference
6.JfO
c;
=
=
Liquid phase
I1fHo = - 207.20
c;
Solid phase
I1fHo =
197.70
s .. =
-163.70
=
-159.15
126.63
-201.88
191.91
-4.55
-5.32
7OCOX/PIL
drS°
drG°
InKf
-18.96
-196.92
210.34
204.25
15.62
53SMI/BJE
6.43
53SMI/BJE
38WOUWEG
-86.42
34.86
c; =
Gas phase
-126.84
117.79
-310.62
I1rG°=
InKf =
Literature - Calculated = Residual
Reference
-204.13
143.03
164.)~
=
=
-410.30
-81.80
33.00
=
56KIR
C3H,cIOl
2-Chloro-l,3-propanediol
(2 x O-(H)(C» + (2 x C-(Hh(O)(C» + (1 x C-(H)(C)2(CI»
Literature - Calculated = Residual
3-Chlorophenol
C6HsCIO
(4 x CB-(H)(Cs)z) + (1 x CB-(CI)(Csh) + (1 x CI r(O)(CS )2) +
(1 x O-(H)(CB»
Literature - Calculated = Residual
Gas phase
I1rH° = -153.30
c;
=
Liquid phase
I1fHo =
-189.30
c; =
So =
11,s° =
I1rG°=
InK! =
Solid phase
I1rH° = - 206.40
c;
So
I1rS°
I1rG°
InKf
=
=
=
=
=
-126.84
117.79
-26.46
-196.92
210.34
204.25
-370.62
-86.42
34.86
7.62
Reference
38WOUWEG
53SMI/BJE
Gas phase
dfH o =
c;
-440.07
111.98
=
Liquid phase
6. fHo = - 517.50
c; =
-525.77
222.58
8.27
(1 x C-(Hh(C)(CI» + (1 x C-(H)(O)(Ch (alcohois,peroxides»
(1 x C-(H)2(O)(C» + (2 x Q-(H)(C»
Literature - Calculated = Residual
-2.27
53SMI/BJE
54BJE/SMI
C311~I02
J-Chluro-l,l-propum:diul
Gas phase
d(H o =
-204.13
143.03
164.58
-410.30
-81.80
33.00
Reference
c; =
Liquid phase
I1fHo =
-525.30
c; =
So =
I1rS° =
11/;0 =
InKf
=
+
Reference
-447.11
114.14
-533.30
236.51
194.81
-595.94
-355.62
143.46
8.00
54BJElSMI
J. Phy•. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
51. Chlorides (116) - Continued
TABLE 51. Chlorides (116) -
1,3-Dichloro-2-propanol
C3H..CIzO
(2 x C-(H)2(C)(CI» + (1 x C-(H)(O)(Ch (alcohols,peroxides» +
(1 x Q-(H)(C»
Literature - Calculated = Residual
Gas phase
Arlr =
- 318.40
c; =
Liquid phase
AJr = - 385.30
c; =
So =
ArS° =
IJ.,G0::::;
InK,
=
-324.33
113.18
5.93
-392.90
221.99
222.60
-511.83
-240.30
96.93
7.60
Continued
2,S-Dichloro-l,4-benzenediol
CJl.CJ101
(2 x C B-(H)(CB )2) + (2 x C B-(CI)(CB )2) + (2 x C B-(O)(CB )2) +
(2 x O-(H)(CB»
Literature - Calculated = Residual
Reference
7OCOX/PIL
1077
Gas phase
lleHo =
c;
Reference
-336.54
153.92
=
Liquid phase
54BJE/SMI
AfHo =
A,G°
InKf
2,3-Dichloro-l-propanol
(1 x C-(H)2(C)(Cl» + (1 x C-(H)(C)2(CI»
(1 x O-(H)(C»
C3 H,ChO
+ (1 x C-(H)2(O)(C» +
Literature - Calculated =Residual
Reference
-442.80
284.60
235.28
-488.32
-297.21
119.89
c; : : ;
so =
ArS° =
=
Solid phase
llfHo::::;
-427.30
c;
so =
_
llrS°
20.14
53SMI/BJE
192.66
=
-530.94
-289.14
Af(r
InKe
-447.44
165.28
=
116.64
Oas phase
AfRo ==
c; : : ;
-316.30
-317.29
0.99
7OCOX/PIL
111.02
Liquid phase
ArH° = -381.50
c; : : ;
2,6-Dichloro-l,4-benzenediol
CJl.CI10Z
(2 x CD -(H)(CU)l)I (2 x Ctr(Cl)(Cti):z) + (2 x CB-(O)(CB)2) +
(2 x Q-(H)(CB + (1 x meta corr-(CI)(CI»
»
-385.37
208.06
3.87
54BJE/SMI
Literature - Calculated =Residual
2,3-Dichloro-l,4-benzenediol
C~CIzOl
(2 x CB-(H)(CBh) + (2 x Cg-(CI)(CB)2) + (2 x C B-(O)(CB)2) +
(2 x O-(H)(CB + (1 xortho corr-(CI)(CI)
»
Literature - Calculated = Residual
Gas phase
AcHo =
- 331.50
c;
=
-341.54
153.92
Reference
10.04
27COO/COO
19.94
53SMI/BJE
Reference
Liquid phase
llfRo
c;
Gas phase
AfRo =
c;
-432.80
284.60
235.28
-488.32
-287.21
115.86
So =
6cS° =
A,(;o =
-327.04
153.92
=
=
=
InK{
=
Liquid phase
llrH°
c;
=
-428.80
==
284.60
So ::::;
ArS° =
1l,G0 =
235.28
-488.32
Solid phase
AfHo
c;
So
-283.21
114.24
InKe ==
= - 423.50
=
A.rS° AtG° =
InKe
-443.44
165.28
192.66
--530.94
-285.14
115.02
Solid phase
Ar1/° ==
c; =
So =
llrS° =
ArGO::
InKe ::::;
-416.00
-438.94
22.94
53SMIIBJE
165.28
192.66
-530.94
-280.64
113.21
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1078
TABLE
51. Chlorides (116) - Continued
TABLE
2,3,5-Trkbloro-l,4-benzenediol
C~3C1301
(1 x CB-(H)(CB)z) + (3 x CB-(Cl)(CB)z) + (2 x Q-(H)(CB +
(2 x CB-(O)(CB)2) + (1 x ortlw corr-(CI)(CI» +
(1 x meta corr-(Cl)(Cl»
»
51. Chlorides (116) -
Continued
Pentachloropbenol
CJlClsO
(1 x Q-(H)(CB + (1 x CB-(O)(CB)z) + (5 x CB-(Cl)(CB)2) +
(4 xortho corr-(Cl)(Cl»
»
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
Gas phase
afHo =
339.40
-
c; =
-362.88
169.64
23.48
27COO/COO
~cHo
=
c;
=
- 225.10
-212.20
180.67
-12.90
7OCOX/PIL
31.75
58SIN/STU
Liquid phase
~fHo
Liquid phase
arH°
c;
-459.16
297.19
261.88
-507.92
-307.72
124.13
=
=
So =
a,So =
arGo =
InK, =
=
c;
=
~rS°
=
-302.36
260.70
310.65
-449.03
-168.48
67.96
So =
~rG°=
InKr =
Solid phase
acHo =
Solid phase
~fHo
=
-440.70
c; =
So
~rSo
~rG°
=
=
=
InK, =
-473.47
178.70
213.28
-556.52
-307.54
124.06
32.77
53SMI/BJE
c;
- 292.50
=
So =
atS°
=
arGo =
InKr =
2,3,5,6-Tetrachloro-l,4-benzenediol
CJI:tCa..Ol
(4 x CB-(CI)(CB)2) + (2 x Q-(H)(CB» + (2 x CB-(O)(CB)z) +
(2 x ortho corr-(CI)(CI» + (2 x meta corr-(Cl)( CI»
-324.25
196.71
247.06
-512.62
-171.41
69.15
2-Chloro-l,4-benzenediol
CJlSCI01
(3 xCB-(H)(CB)2) + (1 x Cs-(CI)(CBh)+ (2x Q-(H)(CB»+
(2 x CB-(O)(CB)2)
Literature - Calculated = Residual
Literature - Calculated = Residual
Reference
Reference
Gas phase
afHo
Gas phase
~fHo =
c;
c;
-389.22
185.36
=
=
-314.00
=
-305.70
138.20
-8.30
27COO/COO
Liquid phase
acHo
Liquid phase
~rHo
=
C: =
=
288.48
-527.52
-318.24
InKr =
128.38
atS° =
-402.44
272.01
:=
So =
arSo :=
309.78
So =
~rG°
c;
-475.52
208.68
-468.72
-262.69
105.97
~rG°=
InKe
=
Solid phase
~fHo
Solid phase
~eHo
c;
=
=
So =
=
~tS°
~rG°=
InKr =
-453.60
-499.50
192.12
233.90
-582.10
-325.95
131.48
45.90
53SMI/BJE
c;
So
~rS°
=
=
:=
=
tlrG° =
InKe =
-383.00
-408.91
151.86
172.04
-505.36
-258.24
104.17
25.91
53SMI/BJE
J. Phv•• Cham. Raf. Data. Vol. 22. NO.4. 1 QQ~
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
51. Chlorides (116) -
Chloroacetic acid
(1 x C-(H)z(CO)(Cl» + (1 x CQ-(C)(O»
Continued
TABLE
C1 H3CI01
+ (1 x O-(H)(CO»
Literature - Calculated = Residual
51. Chlorides (116) -
1079
Continued
l-Chlorobutanoic acid
C..H,cI02
(1 x O-(H)(CO» + (1 x CO-(C)(O» + (1 x C-(H)z(CO)(Cl» +
(1 x C-(H)2(C)Z) + (1 X C-(H)3(C»
Reference
Literature - Calculated = Residual
Reference
Gas phase
/lJfO
= - 435.20
Liquid phase
/lIfO =
-435.80
0.60
49SRE/MAR
-493.42
Solid phase
AfHo = -510.50
-510.50
0.00
53SMI/BJE
l-Cbloropropanok acid
C3H sCI01
(1 x Q-(H)(CO» + (1 x CQ-(C)(O» + (1 x C-(H)3(C» +
(1 x C-(H)(C)(CO)(Cl»
Literature - Calculated = Residual
Gas phase
6tH'" --
-498.69
Liquid phase
I1,H'" =
-575.50
-566.76
Solid phase
drHo =
-586.65
-8.74
53SMI{BJE
3-Chlorobutanoic acid
C..H,cIOl
(1 x O-(H)(CO» + (1 x CO-(C)(O» + (1 x C-(H)2(CO)(C» +
(1 x C-(H)(C)z(Cl» + (1 x C-(H)3(C»
Reference
Lilc:;ri:tturc:; - Ci:tkuli:tted = Residual
Reference
Gas phase
/lpo=
-473.68
Gas phase
f:1 rH" '""'
-511.25
126.21
c; =
Liquid phase
/lpo =
c;
- 522.50
-518.08
-4.42
53SMI/BJE
168.73
=
Liquid phase
!lrHo = - 556.30
c;
3-Cbloropropanoic acid
(1 x O-(H)(CO» + (1 x CD-{C)(O»
(1 x C-(H)2(C)(CI»
=
-577.93
21.63
53SMI/BJE
214.59
C3 HsCI01
+ (IX C-(H)2(CO)(C» +
4-Chlorobutanoic acid
Literature - Calculated - Residual
Reference
C..u,cIOJ
(1 x O-(H) (CO»+(1 x CQ-(C)(O»+(1 X C-(H)2(CO) (C)+
(1 x C-(H)2(C)z) '+ (1 x C-(H)z(C)(CI»
Literature - Calculated = Residual
Reference
Gas phase
6i/fO -
c; =
-482.83
103.01
Gas phase
!lrH o ""'
-503.46
125.90
c; ;: :;
Liquid phase
ll.JfO =
c; =
-546.05
175.85
=
215.14
AtS° =
-445.04
/l,00=
InKe =
-413.36
166.75
So
Solid phase
/lJ·r =
-549.30
-549.30
Liquid phase
/lfHo = - 566.30
c; ...
So =
0.00
-571.78
5.48
53SMI/BJE
206.27
247.52
!lrS°
-548.97
IltG°=
-408.11
InKc =
164.63
53SMIIBJE
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1080
TABLE
51. Chlorides (116) -
Continued
Dicbloroacetic: acid
C1H2ChOl
(1 x Q-(H)(CO» + (1 x CQ-(C)(O» + (1 x C-(H)(CO)(Cl)z)
Literature - calculated =Residual
TABLE
51. Chlorides (116) -
Continued
4-CblorobeDZOic acid
C,HsCI02
(4 xCB-(H)(CB)z) + (1 x CB-(CI)(CB)z)+ (1 x Q-(H)(CO»+
(1 x CO-(O)(CB» + (1 x Cs-(CO)(CB)z)
Reference
Literature - Calculated = Residual
-431.94
Gas phase
ArHo =
-341.00
-325.59
-15.41
Reference
38WOUWEG
Liquid phase
AIr =
- 496.30
-490.12
-6.18
53SMI/BJE
Liquid phase
ArHo
-414.70
216.36
c; =
l-CblorobeDzoic add
C,HsCI01
(4 x CB-(H)(CB)z) + (1 x CB-(CI)(CB)z) + (1 x O-(H)(CO» +
.
(1 x CO-(O)(CB» + (1 x Cs-(CO)(CB)Z) +
(1 xOl1ho corr-(CI)(COOH»
Literature - Calculated =Residual
Reference
Solid phase
AcHo ==
-428.16
c; ==
So
ArSo =
11tf]°::
InK, ==
-424.88
159.53
188.36
-494.78
-277.36
111.89
-3.28
74JOHIPRO
Gas phase
AtH°
= - 325.00
Liquid phase
AtH° =
-325.59
0.59
38WOLIWEG
l-Cblorobenzaldebyde
C,HsCIO
(4 x CB-(H)(Ca)z) + (1 x Ca-(CO)(CB)z) + (1 x Co-(CI)(Cah) +
(1 x CQ-(H)(Ca» + (1 xortho corr-(CI)(CHO»
-414.70
216.36
c; =
Literature - Calculated =Residual
Solid phase
AfHo = - 404.83
c; =
So =
ArS°=
AtG° =
InKr =
-404.88
159.53
188.36
-494.78
-257.36
103.82
0.05
74JOHIPRO
Gas phase
AfHo =
-62.70
Liquid phase
AfHo =
-118.40
c;
J-Chlorobenzoic acid
C,HSC)Ol
(4 x CB-(H)(CBh) + (1 x CB-(CI)(CBh) + (1 x Q-(H)(CO» +
(1 x CO-(O)(CB» + (1 x Cs-(CO)(CB)2)
Literature - Calculated = Residual
=
-74.39
11.69
-118.68
184.60
0.28
Reference
49DRE!MAR
53SMI/BJE
J·Chlorobenzaldehyde
C,HsCIO
(4 x CB-(H)(Ca)z) + (1 x CB-(CI)(CB)z) + (1 x Cs-(CO)(CB)Z) +
(1 xCQ-(H)(CB»
Reference
Literature - Calculated = Residual
Reference
Gas phase
AfRO
= - 342.30
Liquid phase
A.rHo ==
c; =
Solid phase
AJ{° == - 424.59
c; =
-325.59
-424.88
Gas phase
AfHo =
Liquid phase
AfHo = -125.90
=
216.36
c;
0.29
-67.64
-127.18
184.60
1.28
53SMI/BJE
74JOHIPRO
159.53
So =
188.36
494.78
=
~RWOTJWRr.
-414.70
A.rSo A,G° =
InKf
-16.71
-277.36
111.89
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
51. Chlorides (116) -
TABLE
Continued
4-Chlorobenzaldehyde
C7H5 CJO
(4 x C.,(H)(CS }2} + (1 x Cs -(CI)(Cs )2) + (1 x Cr (CO}(CB )2) +
(1 X CQ-(H)(Cs
»
Literature - Calculated = Residual
ArH°,...
Literature - Calculated = Residual
c; =
So
c;
=
A.t.G 0 =
InKr =
-127.18
184.60
=
Solid phase
t1,FfO =
-146.40
-157.91
11.51
53SMI/BJE
-316.94
-18.66
Reference
67FAI/STI
191.79
279.53
-545.01
-154.45
62.30
ArS° :;:
Liquid phase
fj,;r =
C..H,c.O
(1 x C-(Hh(C)(Cl» + (2 x C-(H)2(O)(C» + (1 x O-(C)2) +
(1 x C-(H)3(C»
Liquid phase
AcHo =
- 335.60
-67.64
Continued
1·Chloro-2·ethoxyethane (ContinUed)
Reference
Gas phase
51. Chlorides (116) -
1081
Propyl chloroacetate
CsH,CIOl
(1 x C-(H)3(C» + (1 X C-(H)2(Ch) + (1 X C-(H)2(O)(C» +
(1 x Q-(C)(CO» + (1 x CO-(C)(O» + (1 x C-(H)2(CO)(CI»
Literature - Calculated =Residual
2,2,3.Trichlorobutanal
C..HsCI30
(1 x C-(H)3(C» + (1 x C-(H)(C)2(CI» + (1 x C-(Ch(Clh) +
Reference
(1 x CO-(H)(C»
Gas phase
Literature - Calculated = Residual
Reference
Gas phase
fj,rH°=
c;
-301.82
144.13
=
Liquid phase
t1rH° =
C;
=
241.84
-363.00
241.84
0.00
1881REI
- 467.00
-466.16
-0.84
7OCOX/PIL
Liquid phase
fj,fHo =
-515.60
-512.94
-2.66
54BJE/SMI
A.fHo =
Butyl chloroacetate
C.HUCIOl
(1 x C-(H)3(C» + (2 x C-(H)2(Ch) + (1 x C-(Hh(O)(C» +
(1 x O-(C)(CO» + (1 x CQ-(C)(O» + (1 x C-(H)z(CO)(CI»
Literature - Calculated = Residual
C..H.,cIO
2·Chloroethyl vinyl etber
(1 x C-(Hh(C)(CI» + (1 x C-(Hh(O)(C» + (1 x O-(C)(Cd » +
(1 x Ca(O}(H»+ (1 x Ca(H)2)
Literature - Calculated = Residual
Gas phase
t1rH° =
-170.10
-169.04
-1.06
C:
=:
-
208.20
-203.62
-4.58
Ga~ pha~e
AfH o =
-487.40
-486.79
-0.61
7OCOX/PIL
Liquid phase
AfHo =
- 538.40
-538.67
0.27
54BJE/SMI
Reference
81TRO/NED
Liquid phase
ArH°
81TRO/NED
EthyJ 2·chloropropanoate
CsH,CI01
(2X C-(H)3(C» + (1 x C-(H)(C)(CO)(CI» + (1 x CO-(C)(O» +
(1 x O-(C)(CO» + (1 x C-(H)2(O)(C»
201_5R
=:
Literature - Calculated = Residual
1.Chlnro..l.,.thoxyt"than.
C ..H,CIO
(1 x C-(H)2(C)(CI» + (2 x C-(H)2(O)(C»
(1 x C-(H)3(C»
+ (1 x O-(Ch) +
Literature - Calculated =Residual
Reference
Gas phase
.J1rHo =
- 301.30
==
-278.93
122.46
-22.37
Reference
Gas phase
AcHo
-483.41
Liquid phase
fj,rH o =
c;
c;
Reference
=
-511.87
220.50
220.61
-0.11
54BJE/SMI
67FAI/STI
J. Phys. Chern. Ret. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1082
TABLE
51. Chlorides (116) - Continued
TABLE
CJlUC10l
Propyl3-cbloropropanoate
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(O)(C» +
(1 x O-(C)(CO» + (1 x CQ-(C)(O» + (1 x C-(H)2(C)(Cl» +
(1 x C-(H)2(CO)(C»
Literature - Calculated = Residual
Literature - Calculated = Residual
Liquid phase
/l/r = -537.60
-513.19
167.53
27.49
-565.57
27.97
c; -
258.15
/leS° =
/lrG°=
InKf =
363.41
-705.70
-355.17
143.27
=
7OCOXIPIL
ArHo
=
c; =
53SMI/BJE
Liquid phase
/lrHo = -557.90
c;
SO
~
C6HuCIOl
Literature - Calculated = Residual
=
=
- 566.50
-0.93
C7H13CIOl
Literature - Calculated = Residual
=
- 578.40
c; =
-565.57
258.15
53SMI/BJE
-524.67
-53.73
7OCOX/PIL
-563.33
281.45
-67.37
53SMI/BJE
53SMI/BJE
Propyl 4-chlorobutanoate
C7H13CI01
(1 x C-(H)2(C)(CI» + (2 x C-(H)z(C)2) + (1 x C-(H)z(CO)(C» +
(1 x CQ-(C)(O» + (1 x O-(C)(CO» + (1 X C-(H)z(O)(C» +
(1 x C-(H)3(C»
-705.70
-355.17
143.27
Literature - Calculated = Residual
Butyll-c:bloropropanoate
C7H13C10l
(1 x C-(H)(C)(CO)(CI» + (2 x C-(H)z(C)2) + (1 x CQ-(C)(O» +
(1 x O-(C)(CO» + (1 x C-(H)z(O)(C» + (2 x C-(H)3(C»
Literature - Calculated = Residual
Gas phase
/lJ-r = -517.40
7.27
-524.67
Reference
70COXIPIL
Gas phase
/lrHo = -537.90
c; =
Liquid phase
t:.rHo = - 591.40
c; =
So =
Liquid phase
=
c; =
Reference
363.41
t:.rSo =
/lrG°=
InKf =
/lrHo
+
7OCOXIPIL
Liquid phase
c; =
s .. =
33.40
395.79
-809.63
-349.91
141.15
Liquid phase
/lrHo = - 630.70
AfHo
-591.30
(2 X C-(H)3(C» + (2 X C-(H)2(C)Z) + (1 X C-(H)(C)(CO)(Cl»
(1 x CQ-(C)(O» + (1 X Q-(C)(CO» + (1 x C-(H)2(O)(C»
arH o
c; =
7OCOXIPIL
Propyl Z-chlorubutanoate
Gas phase
-0.61
31.52
Reference
Gas phase
-513.19
167.53
-533.82
190.42
288.57
/lrG° =
lnKr =
(1 x C-(Hh(C)(CI» + (1 x C-(H)2(C)2) + (1 x C-(H)2(CO)(C» +
(1 x CQ-(C)(O»+ (1 x Q-(C)(CO»+ (1 x C-(H)2(O) (C»+
(1 x C-(H)3(C»
- 513.80
- 502.30
t:.eS° =
Ethyl 4-chlornbutanuate
ArHo =
Reference
Gas phase
-485.70
c; =
So
C7H 13CI01
Butyl3-cbloropropanoate
(1 x C-(H)2(C)(CI» + (1 x C-(H)z(CO)(C» + (1 x CQ-(C)(O» +
(1 x Q-(C)(CO» + (1 x C-(H)2(O)(C» + (2 X C-(H)z(C)z) +
(1 x C-(H)3(C»
Reference
Gas phase
AJr =
51. Chlorides (116) - Continued
- 571.70
/leS°
-563.33
281.45
.1. PhVA. ChAm. RAf. OAtA. Vol.
-8.37
~~.
53SMI/BJE
=
ArGO =
InKr =
Reference
-533.82
190.42
-4.08
7OCOX/PIL
-591.30
288.57
395.79
-809.63
-349.91
141.15
-0.10
53SMI/BJE
No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
TABLE 51. Chlorides (116) - Continued
51. Chlorides (116) - Continued
Ethyl l,3-dichloropropanoate
CsHsClzOz
(1 x C-(H)2(C) (Cl» + (1 x C-(H)(C)(CO)(CI» + (1 x CO-(C)(O» +
(1 x O-(C)(CO» + (1 x C-(H)2(O)(C» + (1 x C-(H)3(C»
Literature - Calculated =Residual
Butyll-chlorobutanoate (Continued)
C IIH u CI02
(2 x C-(H)3(C» + (3 x C-(H)2(C)2) + (1 x C-(H)(C)(CO)(Cl» +
(1 x C0-(C)(O» + (1 x O-(C)(CO» + (1 x C-(H)2(O)(C»
Literature - Calculated =Residual
Reference
Liquid phase
AcHo = - 655.30
-510.60
1083
c;
=
-589.06
311.87
-66.24
Reference
53SMI/BJE
liquid pha§\e
AfH o =
C; ::;;;;
248.95
-551.16
247.89
1.06
53SMI/BJE
3-MethylbutyIZ·chloropropanoate
CS H15CI01
(3 x C-(H)3(C» + (1 x C-(H)(C)(CO)(CI» + (1 x CQ-(C)(O» +
(1 x O-(C)(CO» + (1 x C-(H)z(O)(C» + (1 x C-(H)2(C)2) +
(1 x C-(H)(C)3) + (2 x -CH3 corr (tertiary»
Literature - Calculated = Residual
Gas phase
IJ.cHo =
-575.00
Liquid phase
IJ.fHo :::
-627.30
C; :::
Butyl dicbloroacetate
C,H10ChOz
(1 x C-(H)(CO)(CI)z) + (1 x CQ-(C)(O» + (1 x O-(C)(CO» +
(1 x C-(Hh(O)(C» + (2 x C-(H)2(C)2) + (1 x C-(H)3(C»
Literature - Calculated = Residual
Gas phase
Il rHo =
- 497.80
-482.93
-14.87
7OCOXIPIL
Liquid phase
ilrHo =
-550.10
-535.37
-14.73
53SMIIBJE
Reference
-551.99
-23.01
7OCOX/PIL
-594.34
308.89
-32.96
53SMI/BJE
Z-Methylpropyl dichloroacetate
C,H10ChOl
(1 x C-(H)(CO)(CI)2) + (1 x CO-(C)(O» + (1 x O-(C)(CO» +
(1 x C-(Hh(O)(C» + (1 x C-(H)(C)3) + (2 X C-(H)3(C» +
(2 x -CH3 corr ( tertiary»
Literature - Calculated = Residual
3.MethylbutyI3-chloropropanoate
CSH1SCIOz
(1 x C-(Hh(C)(CI» + (1 x C-(H)z(CO)(C» + (1 x CO-(C)(O» +
(1 x O-(C)(CO» + (1 x C-(H)2(O)(C» + (1 x C-(H)z(C)z) +
(1 x C-(H)(C)J)+ (2x C-(H)3(C»+ (2 x-CH3 corr (tertiary»
Literature - Calculated = Residual
Gas phase
ilfH o =
- 539.40
c; =
Liquid phase
ilfHo =
- 593.40
c; =
So
Il fS o
IJ.cG°
1nKc
=
=
=
::;;;;
-561.14
213.34
-622.31
316.01
422.82
-918.91
-348.34
140.52
21.74
28.91
-545.30
-489.62
-11.88
7OCOX/PIL
Liquid phase
il{Ho
- 553.80
-540.65
-13.15
53SMI/BJE
Reference
7OCOX/PIL
53SMI/BJE
Butyl Z-chlorobutanoate
CaHisCI01
(2 x C-(H)3(C» + (3 x C-(H)2(Ch) + (1 x C-(H)(C)(CO)(Cl» +
(1 x CU-(C}(O» + (1 x Q-(C)(CO» + (1 x C-(H)z(O)(C)
Gas phase .
ilrH o =
- 602.60
-57.30
Reference
Gas phase
ilfHc
- 501.50
3-Methylbutyl dichloroacetate
C,HuChOl
(1 x C-(H)(CO)(CI)z) + (1 x CQ-(C)(O» + (1 x Q-(C)(CO» +
(1 x C-(H)2(O)(C) + (1 x C-(Hh(C)Z) + (1 x C-(H)(C)3) +
(2x C-(H)J(C»+ (2 X-CH3 corr (tertiary»
Literature - Calculated = Residual
Literature - Calculated;:::: Residual
Reference
Reference
Gas phase
AfHo =
-51Q.40
-510.25
-9.15
7OCOX/PIL
Liquid phase
AfHo =
57500
-566.38
-8.62
S3SMI/BJB
Reference
7OCOX/PIL
J. Phys. Chem. Ret. Data, Vo'. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1084
TABLE 51. Chlorides (116) -
Acetyl chloride
(1 x C-(H)3(CO» + (1 x CQ-(C)(CI», a
Continued
=
Gas phase
d,H° =
- 242.70
c; = '" 67.82
So =
294.85
dtS° =
d"G°=
InK, =
Liquid phase
d,Ho = - 272.80
C; = 117.15
-242.80
67.82
294.85
-126.50
-205.08
82.73
0.10
O.UU
0.00
0.10
0.00
Continued
Reference
Literature - Calculated = Residual
31MAT/FEH
69STU/WES
69STU/WES
Gas phase
A,H =
g
-348.50
207.28
-19.42
2-Methylpropanoyl chloride
C..H.,<:IO
(2 x C-(H)3(C» + (1 X C-(H)(CO)(C)2) + (1 x CO-(C)(Q» +
(2x-CH3 corr (tertiary»
Literature - Calculated = Residual
Literature - Calculated = Residual
Liquid phase
-280.40
I::t.tlfO =
-0.06
-289.83
7OCOX/PIL
Liquid phase
4,H o =
-280.40
0.00
50PRI/SKl
Propanoyl chloride
C3H,CIO
(1 x C-(H)3(C» + (1 x C-(H)2(CO)(C» + (1 x CQ-(C)(CJ»
Literature - Calculated = Residual
c; =
-328.76
131.80
171.04
-39.24
1881REI
Benzoyl chloride
C1H,(
(5 x CB-(H)(CB)z) + (1 x CB-(CO)(CB)z) + (1 x CO-(CB)(CI»
Reference
Literature - Calculated = Risidual
Gas phase
drH° =
c; =
Reference
Reference
Gas phase
d,Ho =
-240.94
1881REI
49CAR/SKI
1881REI
Dichloroacetyl chloride
(1 x C-(H)(CO) (CI)z) + (1 x CQ-(C)(CI»
Gas phase
-241.00
dtlfO =
Reference
-305.90
138.29
c; =
Liquid phase
deH o =
c; =
187.86
-272.90
117.15
51. Chlorides (116) -
Pentanoyl chloride
C,H,CIO
(1 x C-(H)3(C» + (2 x C-(H)z(C)z) + (1 x C-(H)z(CO)(C» +
(1 x CO-(C)(CI»
3
Literature - Calculated = Residual
TABLE
-264.64
Liquid phase
I::t.fH o =
92.51
C; =
187.00
-165.37
187.00
0.00
Reference
1881REI
Liquid phase
drH°=
C; =
147.28
-297.04
146.44
0.84
1881REI
Chloroacetyl chloride
(1 x CQ-(C)(CI» + (1 x C-(H)z(CO)(Cl»
Literature - Calculated = Residual
Butanoy) chloride
C"H~IO
(1 x C-(H)3(C» + (1 x C-(H)Z(C)2) + (1 x C-(H)z(CO)(C» +
(1 x CO-(C)(CI»
Literature - Calculated = Residual
Gas phase
I::t.Jlo =
=
- 244.80
-244.80
0.00
7OCOx/pIL
Liquid phase
I::t.rH o = -283.70
-283.70
0.00
50PRI/SKI
Reference
-285.27
115.40
c;
Liquid phase
I::t.fHo =
C; =
Gas phase
I::t.rHo =
Reference
170.71
-322.77
176.86
-6.15
1881REI
J. Phya. Cham. Raf. Data, Vol. 22, No.4, 1993
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,
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 51. Chlorides (116) -
Continued
2·Cblorobenzoyl cbloride
C7 H.ChO
(4 x CB-(H)(CB)z) + (1 x C B-(CI)(CB)2) + (1 x C B-(CO)(CB)2) +
(1 x CQ-(CB)(CI» + (1 x ortho corr-(CI)(COCI»
Literature - Calculated = Residual
Liquid phase
afRO =
-171.30
c; =
Literature - Calculated = Residual
0.00
75MOS/PRI
Reference
Ai/fO
C;
=
-379.70
237.92
=
Solid phase
AfH o =
- 367.50
16.03
Literature - Calculated = Residual
-205.73
199.59
14.03
73SAP/MOC
Reference
75MOS/PRI
4·Cblorobenzoyl chloride
C7 H.ChO
(4 x CR-(H)(CR)i) + (1 x CR-(Cl)(CB)2) + (1 x Cn-(CO)(CRh) +
(1 x CQ-(Cu)(CI»
=
0.00
Literature - Calculated == Residual
-205.73
199.59
-379.70
237.92
Cop
c;
-367.50
1,4-Pbtbaloyl cbloride
CsH.CI:zOl
(4 x CB-(H){CB)z) + (2 x C B-{CO)(CB)2) + (2 x CQ-(CB)(Cl»
Liquid phase
A[H o =
Liquid phase
AfH o =
-191.70
Reference
Liquid phase
-171.30
199.59
Literature - Calculated = Residual
c; -
Continued
l,3·Pbtbaloyl cbloride
CsH.CI101
(4 x C B-(H)(CU)2) + (2 x C B-{CO)(CB)2) + (2 x CQ-(CB)(Cl» +
(1 Xmela corr-(COCl)(COCl»
Reference
3·Cblorobenzoyl cbloride
C7H4CI,zO
(4 x Cs-{H)(CB)2) + (1 x CB-(CI)(Cuh) + (1 x Co-(CO)(CB)z) +
(1 x CQ-(Cu)(CI»
Liquid phase
A/fO = -189.70
TABLE 51. Chlorides (116) -
1085
Solid phase
a[H o = - 384.60
-383.56
-1.04
73SAP/MOC
Reference
75MOS/PRI
1,2.Pbtbaloyl cbloride
CSH.ChOl
(4 x CB-(H)(CU)2)+ (2x CU-(CO)(CB)2)+ (2 x CQ-(CB)(Cl» +
(1 xortho corr-(COCI)(COCI»
Literature - Calculated = Residual
Reference
Liquid phase
AIr =
C; =
248.50
-379.70
248.50
0.00
1881REI
J. Phya. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1086
TABLE
52. Bromides (39)
Bromometbaoe; Metbyl bromide
(1 x C-(H)3(Br). methyl bromide).
CT
TABLE
I-Bromobutaoe
(1 x C-(H)3(C» + (2 x C-(H)2(C)2) + (1 x C-(H)2(C)(Br»,
= 3
Literature - Calculated = Residual
-37.66
42.43
245.81
-31.90
-28.15
11.36
0.00
0.00
0.00
38EGA/KEM
69STU/WES
69STU/WES
Liquid phase
-61.10
ArlI° =
-61.10
0.00
66ADNCAR'
+ (1 x C-(H)2(C)(Br», CT =
3
Literature - Calculated = Residual
Literature - Calculated = ResiduaJ
Reference
Gas phase
\' ,
-37.66
ArlI°=
42.43
c; =
So =
245.81
ArS° =
At.G°=
InKr =
Bromoethaoe
(1 x C-(H)3(C»
52. Bromides (39) - Continued
Gas phase
ArHo = -107.10
C; =
109.33
So =
369.82
t:.rS° =
At.G°=
InKr =
Liquid phase
AfHo =
-143.80
C; =
152.21
So =
ArS° =
A~;o
=
InKr
=
-105.30
109.33
369.82
-316.82
-10.84
4.37
-1.80
0.00
0.00
-141.72
163.32
261.06
-425.57
-14.83
5.98
-2.08
-11.11
CT
C..H,Br
= 3
Reference
66WAD2
69STU/WES
69STU/WES
61BJE2
31DEE
Reference
I-Bromopentane
C5HuBr
(1 x C-(H)3(C» + (3 x C-(Hh(C)2) + (1 x C-(Hh(C)(Br», a = 3
Gas phase
ArHo =
c;
=
So =
ArS° =
-64.02
64.64
287.48
At.G°=
InKr =
Liquid phase
ArHo =
- 91.51
C; = 100.80
SO
=
ArS° =
t:.t.G =
InKf =
0
-64.04
63.55
291.50
-122.52
-27.51
11.10
0.02
1.09
-4.02
-90.26
102.48
196.30
-217.71
-25.35
10.23
-1.25
-1.68
69STU/WES
69STU/WES
69STU/WES
69STU/WES
48KUR
I-Bromopropane
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(C)(Br».
Literature - Calculated = Residual
CT
C3 H,Br
=3
Literature - Calculated = Residual
Gas phase
ArHo = -129.10
C; =
132.21
So =
408.78
ArS°=
AtG° =
InKr =
-125.93
132.22
408.98
-413.97
-2.50
1.01
-3.17
-0.01
-0.20
Liquid phase
ArHo = -170.20
C; =
171.59
So =
ArS° =
A,o° =
InKr =
-167.45
193.74
293.44
-529.51
-9.58
3.86
-2.75
-22.15
Reference
66WAD2
69STU/WES
69STU/WES
61BJE2
31DEE
Reference
I-Bromohexsne
(1 x C-(H)3(C» + (4 x C-(H)2(C)2) + (1 x C-(H)2(C)(Br»
Gas phase
ArlI°=
C; =
So =
ArS° =
At.G° =
InKc =
-87.86
86.44
330.87
Liquid phase
Aflr = -119.76
130.50
C; =
So =
ArS° =
A,o° =
InKr =
-84.67
86.44
330.66
-219.67
-19.18
7.74
-3.19
0.00
0.21
-115.99
132.90
228.68
-321.64
-20.09
8.10
-3.77
-2.40
69STU/WES
69STU/WES
69STUlWES
66WAD2
1881REI
Literature - Calculated =Residual
CJlI3Br
Reference
Gas phase
ArHo = -148.10
C; =
-146.56
155.11
-1.54
68WAD
Liquid phase
ArHo =
-194.20
203.55
C; =
So =
452.92
ArS° =
A,o°=
InKr =
-193.18
224.16
325.82
-633.44
-4.32
1.74
-1.02
-20.61
127.10
61BJE2
31DEE
31DEE
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1087
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
52. Bromides (39) - Continued
l-Bromoheptane
(1 x C-{H)3(C» + (5 x C-{H)2(C)2) + (1 x C-{H)2(C)(Br»
Uterature - Calculated = Residual
TABLE
C,H1SBr
&11°
c;
=
-167.70
=
-167.19
178.00
-0.51
68WAD
-218.91
254.58
358.20
-737.37
0.94
-0.38
0.51
61BJE2
Uquid phase
Allo
c;
= - 218.40
=
=
=
A,(JO =
InKf =
So
&"s0
I-Bromooctane
(1 x C-{H)3(C»
1-Bromohexadecane
C 1Jl33Br
(1 x C-{H)3(C» + (14 x C-{H)2(Ch) + (1 x C-{H)2(C)(Br»
Literature - Calculated = Residual
Reference
Gas phase
Gas phase
&fHO =
-350.10
c; =
Liquid phase
&fHO =
- 444.50
c; =
so =
A"s° =
AtG° =
InK,
CS Hl1Br
+ (6 x C-{H)2(C)2) + (1 x C-(Hh(C) (Br»
Uterature - Calculated = Residual
52. Bromides (39) - Continued
=
Reference
-352.86
384.01
2.76
76STR3
-450.48
528.36
649.62
-1672.75
48.25
-19.46
5.98
76STR3
I-Bromo-J-methylbutane
(2 x C-{H)J(C» + (1 x C-{Hh(C)2) + (1 x C-{H)(C)3) +
(2 x -CH3 corr (tertiary» + (1 x C-(H)2(C)(Br»
C,HuBr
Reference
Literature - Calculated = Residual
Reference
Gas phase
ArH°:;::
-189.30
c; =
-187.82
200.89
-1.48
77MAN/SEL
Gas phase
&fHO :;::
-132.62
132.25
c; =
Liquid phase
&rH°= -245.10
c; :;::
So :;::
&cS° =
AtG°=
InKf :;::
-244.64
285.00
390.58
-841.30
6.19
-2.50
-0.46
61BJE2
Uquid phase
AfHo =
c;
=
187.00
SO =
ArS° =
AtG°=
InKc
I-Bromododecane
CUHlSBr
(1 x C-{H)3(C» + (10 x C-(Hh(C)2) + (1 x C-(Hh(C)(Br»
Literature - Calculated = Residual
Reference
172.73
190.76
288.09
-534.86
-3.76
48KUR
-13.26
=
5.35
I-Bromo-2-methylpropane
C4 H,Br
(2 x C-(H)3(C» + (1 x C-{H)(C)3) + (2 x -CH3 corr (tertiary» +
(1 x C-{H)2(C)(Br»
Uterature - Calculated =Residual
Reference
Gas phase
&fHO
=
c; =
-269.90
-270.34
292.45
0.44
76STR3
Gas phase
AcHo
=
-111.99
c; =
Liquid phase
AfHo
-344.70
=
c; =
So =
&"s0 =
AtG° ==
InKc =
-347.56
406.68
520.10
-1257.02
27.22
-10.98
2.86
109.36
76STR3
Uquid phase
AcHo
c;
So
=
=
=
AtSf:> =
fltG°=
InKf =
154.39
-147.00
160.34
255.71
-430.92
-18.52
7.47
-5.95
48KUR
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1088
TABLE 52. Bromides (39) - Continued
TABLE 52. Bromides (39) - Continued
l,l-Dibromoethane
(2 x C-(H)2(C)(Br», a
2-Bromopropane
(2 x C-(H)3(C» + (1 x C-(H)(C)2(Br» +
(2x-CH3 corr (tertiary», a = 9
=
2
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
IlfHo =
c; =
So =
IlrS o =
Ilt<]° =
InKr =
Gas phase
Il rH o =
-97.10
88.99
316.02
Liquid phase
Il rH o = -127.30
C; = 132.20
-99.79
88.23
321.06
-229.26
-31.44
12.68
-126.89
132.20
2.69
0.76
-5.04
-0.41
0.00
Reference
Reference
62ROZ/AND
69STU/WES
69STU/WES
66WAD2
1881REI
c;
-37.50
85.35
329.74
=
So =
IlrS° =
IltG°=
InKr =
Liquid phase
Il rHo =
. . ;. 79.20
C; =
135.98
So =
223.30
IlrS° =
Ilt<]°=
InKr =
-43.56
75.64
340.86
-83.98
-18.52
7.47
6.06
9.71
-11.12
-85.30
132.00
226.00
-198.83
-26.02
10.50
6.10
3.98
-2.70
38CON/KIS
69STU/WES
69STU/WES
68WAD
40PIT
40PIT
2-Bromobutane
C4H,Br
(2 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)(C)2(Br», a = 9
Literature - Calculated = Residual
Gas phase
Il rHo = -120.60
C; =
110.79
So =
370.28
IlrSo =
Ilt<]°=
InKr =
-115.90
111.12
360.22
-326.41
-18.58
7.49
-4.70
-0.33
10.06
Liquid phase
dfHo = -155.10
C; = 154.40
-148.26
162.62
-6.84
-8.22
Reference
l,2-Dibromopropane
(1 x C-(H)3(C» + (1 x C-(Hh(C)(Br» +
(1 x C-(H)(C)2(Br», a = 3
68WAD
69STU/WES
69STU/WES
Literature - Calculated = Residual
Gas phase
drHo =
c; =
So =
IlrS° =
IltG°=
InKr =
61BJE
48KUR
-71.50
102.80
376.14
Liquid phase
ArRo =
2-Bromo-2-methylpropane
(3 x C-(H)3(C» + (3 x -CH3 corr (quaternary» +
(1 x C-(C)3(Br», a = 81
Literature - Calculated = Residual
C4H,Br
Reference
C; =
172.80
-74.79
100.32
376.19
-184.96
-19.64
7.92
-117.57
161.72
3.29
2.48
-0.05
11.08
Reference
38CON/KIS
69STU/WES
69STUIWES
48KUR
l,2-Dibromobutane
C4HaBr%
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 X C-(Hh(C)(Br» +
(1 x C-(H)(C)2(Br», a = 3
Gas phase
ArHo =
C; =
So =
dfSo =
AtG° =
InKf =
-131.60
116.52
331.96
Liquid phase
lleHo =
-163.40
-133.20
116.52
331.96
-354.67
-27.45
11.07
-163.40
1.60
0.00
0.00
0.00
68WAD
Literature - Calculated = Residual
Reference
69STU/WES
69STU/WES
51BRY/HOW
Gas phase
AfRO =
C; =
So =
AfSo =
AtG° =
InKc =
-92.20
127.11
408.78
Liquid phase
AeRO = -146.90
c; =
-95.42
123.21
415.35
3.22
3.90
-6.57
38CON/KIS
69STUIWES
69STU/WES
-3.60
61BJE
-282.11
-11.31
4.56
-143.30
192.14
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 52. Bromides (39) -
TABLE 52. Bromides (39) -
Continued
l,2-Dibromobeptane
(1 x C-(H)3(C» + (4 x C-(H)2(Ch) + (1 x C-(H)2(C)(Br»
(1 x C-(H)(C)2(Br»
C,H l4Brl
+
Continued
1,4-Dibromobutane
(2 x C-(H)Z(C)2) + (2 x C-(H)2(C)(Br»
Literature - Calculated = Residual
Literature - Calculated = Residual
1089
Reference
Reference
Gas phase
AcH°
Gas phase
AJr
=
c; =
-157.90
Liquid phase
~Jr =
- 212.30
c;
=
-157.31
191.88
-220.49
283.40
-0.59
8.19
41LIS
41LIS
c;
=
- 87.00
=
Liquid phase
~fHo =
-140.10
c; =
So =
A,s°
/ltG°
InKr
=
=
=
-84.82
121.42
-2.18
68WAD
-136.76
192.84
290.76
-406.69
-15.50
-3.34
72ROZJNES
6.25
l,3-Dibromopropane
(1 x C-(H)z(C);z)I (2 x C
~(H),,(C)(Br»
Literature - Calculated = Residual
Reference
1,3-Dibromobutane
C..HaBrl
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(Hh(C)(Br» +
(1 x C-(H)(C)z(Br»
Literature - Calculated =Residual
Gas phase
c; =
Gas phase
/lrHo
=
-95.42
123.21
c; =
Liquid phase
AJr =
c;
Reference
-64.19
98.53
ArH°=
-111.03
158.99
=
So :;
162.42
-3.43
48KUR
Liquid phase
-147.80
/lfH o =
258.38
-302.76
-20.76
8.37
AfS o =
D
AtG =
InKe =
c; =
-143.30
192.14
-4.50
1,2-Dibromo-2-methylpropaoe
(2x C-(H)3(C»+ (2x-CH3 corr (quaternary»+
(1 x C-(Ch(Br» + (1 x C-(H)2(C)(Br»
2,3-Dibromobutane
(2xC-(H)J(C»+(2xC-(H)(C)z(Br», a = 18
Literature - Calculated = Residual
Literature - calculated = Residual
72ROZINES
Reference
Reference
Gas phase
Gas phase
/lJlo =
-102.40
C; =
124.56
So =
394.97
AeHo
-106.02
125.00
A,(r =
399.99
-297.47
-17.33
InK, =
6.99
AlSO
=
3.62
-0.44
-5.02
38CONIKIS
69STUlWES
69STU/WES
=
c; =
-139.70
-149.84
=
-113.30
=
Liquid phase
AcHo == -156.60
Liquid phase
11;1°
c;
10.14
36TRI
-108.16
128.61
-5.14
74SUN/WUL
-154.05
-2.55
74SUN/wuL
2,3-Dibromo-2-methylbutane
CSH10Brl
(3 x C-(H)3(C» + (1 x C-(H)(C)2(Br)) + (1 x C-(C)3(Br)) +
(2X-cH3 corr (quaternary», a == 27
191.44
Literature - Calculated =Residual
Reference
Gas phase
4 fHo
C;
So
=
=
=
ArS° ==
11,(J° =
InK! =
'-138.00
148.57
412.54
-139.39
153.29
425.79
-407.98
-17.75
7.16
1.39
-4.72
-13.25
38CON/KIS
69STU/WES
69STU/WES
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1090
TABLE
52. Bromides (39) -
Continued
TABLE
2,3-Dibromo-2.methylbutane (Continued)
CsHl.Br2
(3 x C-(Hh(C» + (1 x C-(H)(C)z(Br» + (1 x C-(C)3(Br» +
(2 x -<H, corr (quaternary)). C1 = 27
52. Bromides (39) -
3-Bromo-l-propene (Continued)
(1 x Ca(H)2) + (1 x Ca(H)(C»
Continued
+ (1 x C-(H)2(C)(Br», C1
Literature - Calculated = Residual
Literature - Calculated == Residual
C3HSBr
== 1
Reference
Reference
Liquid phase
drH o =
Liquid phase
drH o =
c;
so
-186.32
12.20
=
=
drS° =
d"G° =
1,2,3-Tribromopropane
(2 X C-(H)2(C)(Br» + (1 x C-(H) (Ch(Br»
InKf ==
Literature - Calculated =Residual
10.15
118.97
227.77
-191.98
67.39
-27.18
2.05
49GElJSKI
Reference
I-Bromo-l-propene (Z)
(1 x C-(H)3(C» + (1 x Ccr(H)(C» + (1 x Ccr(H)(Br» +
(1 )( cis corr-(aJk)(X»
Gas phase
drHo
=
-54.31
112.41
c; =
Liquid phase
drHo =
C; ==
166.52
Literature - Calculated == Residual
Reference
Gas phase
drH o
-112.61
191.24
-24.72
c;
48KUR
=
40.80
141.00
78.57
-0.20
73ALF/GOL
Liquid phase
c; =
Bromoethylene
(1 x C,,-(H)z) + (1 x Ccr(H)(Br»,
0' -
140.21
1
Literature - Calculated =Residual
Reference
I-Bromo-l.propene (E)
(1 x C-(Hh(c) + (1 x Ca(H)(C»
Gas phase
ArHo =
C;
=
sn -.
79.20
55.48
77.26
55.48
1.94
0.00
57LAC/KIA2
69STUIWES
275.43
275.43
0.00
69STU/WDS
-8.01
79.65
-32.13
drS" =
d"G°
InKe
=
Liquid phase
107.50
c; ==
c; =
So =
dfSo
drG°
InKf
=
317.15
43.90
45.00
78.57
Reference
-1.10
73ALF/GOL
Liquid phase
107.50
0.00
Literature - Calculated = Residual
49.37
77.66
Literature - Calculated = Residual
Gas phase
ArHo =
c; ==
34MEH2
3-Bromo-l-propene
(1 x Ccr(H)2) + (1 x Ccr(H)(C» + (1 x C-(H)2(C)(Br»,
Gas phase
drB o ==
C3HSBr
+ (1 x Co(H)(Br»
40.86
77.94
321.88
-97.87
70.04
8.51
-0.28
-4.73
CJHsBr
(J"
=
1
c;
l-Bromopropyne
(lxC-(H)J(C»+(lxC-(C»+(lxC.-(Br»,
Literature - Calculated =Residual
Reference
69STUIWES
69STUIWES
69STUIWES
140.21
=
Gas phase
c; =
So ;;;
ArS°
=
73.64
73.64
295.81
295.81
6.62
0.00
0.00
(J"
--
3
Reference
69STU/WES
69STUIWES
-28.25
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
52. Bromides (39) -
Bromobenzene
(1 x CB-(Br)(CB)2) + (5 x C B-(H)(CB)2),
=
(J'
105.40
97.70
324.39
ArGO =
InKc
=
105.40
97.70
324.39
-112.59
138.97
-56.06
0.00
0.00
0.00
52. Bromides (39) -
Continued
1,2-Dibromocyclohexsne
(4 x C-(H)2(C)2) + (2 x C-(H)(C)2(Br» +
(1 x Cyclohexane (sub) rsc)
2
Literature - Calculated = Residual
Gas phase
I1fH o =
c; =
So =
I1tS° =
TABLE
Continued
1091
Reference
Literature - Calculated = Residual
68WAD
69STUlWES
69STUlWES
Reference
Gas phase
I1cHo =
-114.80
c; =
Liquid phase
I1{H o = -162.80
c; =
-104.41
142.28
-10.39
41LIS
-159.60
213.95
-3.20
41LIS
Liquid phase
I1cHo =
c; =
So =
I1tS° =
11,0°=
InKf =
60.70
154.31
219.20
60.70
154.31
219.20
-217.77
125.63
-50.68
0.00
0.00
0.00
56CHE/SKI
75MAS/SCO
75MAS/SCO
l,2-OibromocycJoheptane
C 7H U Brl
(5 x C-(H)2(C)2) + (2 x C-(H)(Ch(Br» + (1 x Cycloheptane rsc)
Literature - Calculated = Residual
Reference
Gas phase
Benzyl bromide
C7H 7Br
(5 x Ca-(H)(CB)2) + (IX CB-(C)(CB)2) + (1 x C-(H)2(CB)(Br»
Literature - Calculated = Residual
I1(H o =
-105.60
c; =
c; =
Gas phase
63.20
63.20
0.00
57BEN/BUS
15.90
15.90
0.00
63ASH/CAR
Liquid phase
AfH'"
:0::
-7.29
41LIS
-159.77
238.39
2.07
41LIS
Reference
Liquid phase
I1cHo = -157.70
I1fHo =
-98.31
150.85
CaH14Brz
l,2-Dibromocyclooctane
(6 x C-(H)2(C)Z) + (2 x C-(H)(C)z(Br» + (1 x cyclooctane rsc)
Literature - Calculated = Residual
l,l-DibromocyClopentane
(3 x C-(H)2(Ch) + (2 x C-(H)(Ch(Br»
(1 x Cyclopentane (sub) rsc)
+
Gas phase
=
c; =
I1cHo
Literature - calculated = Residual
Gas phase
ArHo
c;
=
- 54.90
=
Liquid phase
I1J:fO
-102.70
=
c; =
Reference
-118.70
-104.63
167.71
-14.07
41LIS
-170.90
273.12
-2.40
41LIS
Reference
Liquid phase
I1fH" =
-173.30
-63.84
114.34
8.94
41LIS
-108.22
186.42
5.52
41L1S
c; =
4-Bromobenzoic acid
C7H5Br01
(4 x CB-(H)(CBh) + (1 X CB-(Br)(CB)2) + (1 X o-(H)(CO» +
(1 x Co-(O)(CB» + (1 x C B-(CO)(CB )2)
Literature - Calculated = Residual
Gas phase
I1(Ho
=
- 272.00
-272.21
0.21
Reference
87FER/PIL
Liquid phase
I1fHo
c;
=
=
-362.60
222.00
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1092
TABLE
52. Bromides (39) -
Continued
4-Bromobenzoic acid (Continued)
C7HsBr01
(4 x CB-(H)(CBh) + (1 x Cu-{Br)(CB)2) + (1 x D-(H)(CO» +
(1 x CD-(O)(CB» + (1 x Cu-{CO)(CB)z)
Literature - Calculated == Residual
=
Iodomethane; Methyl iodide
(1 x C-(H)3(I), methyl iodide),
Gas phase
~fHo - 379.60
So =
-379.38
-0.22
87FERIPIL
c; -
So =
~rS° =
199.44
-448.32
=
-245.71
ArGo-
99.12
InK! -
~,G0
InKc
=
Acetyl bromide
(1 x C-(H)3(CO»
~cS°
Gas phase
~fHo -190.80
+ (1 x Co-(C)(Br»
C;
0.00
CH.d
=3
Reference
14.30
44.14
254.01
0.00
0.00
0.00
65 GOUWAL
69STU/WES
69STU/WES
_
=
0.00
0.00
61 CAR/CAR
62LOW/MOE
14.30
44.14
254.01
-5.66
15.99
-6.45
82.76
-11.70
82.76
Reference
Iodoethane
(1 x C-(H)3(C»
-190.80
(J'
Literature - Calculated - Residual
Liquid phase
tJ..rHo -11.70
Literature - Calculated = Residual
53. Iodides (39)
Reference
Solid phase
~Jr
TABLE
+ (1 x C-(H)2(C)(I», (J'
=3
26MAT
Literature - Calculated - Residual
Reference
Liquid phase
~fHo
= - 223.90
-223.10
-0.80
49CAR/SKI
Gas phase
AeH o -
C;
So _
~cS°
=
AtG°
=
-7.50
65.94
-8.72
29631
295.97
100.01
0.34
68WAD
69STU/WES
69STU/WES
-43.47
3.97
65ASHICAR
101.84
13.26
66.67
1.22
-0.73
21.10
-8.51
InKc =
Liquid phase
AcHO =
- 39.50
C; =
115.10
48KUR
l-Iodopropane
C3H?I
(1 x C-(H):;(C)) + (1 x C-(H)2(C)2) + (1 x C-(H):a(C)(I)). a - 3
Literature - Calculated = Residual
Gas phase
AeHo
C;
SO
==
AeS°
=
=
=
~rG°
InKr
-30.84
-29.35
89.87
89.56
336.06
335.13
-197.16
Reference
1.49
0.31
69FUR/GOL
0.93
69STU/WES
-69.20
2.16
68WAD
132.26
-5.46
1881 REI
69STU/WES
29.43
11.87
Liqui~
phase
f1fHo =
-67.04
C;
=
126.80
J. PhYI. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABlE 53. Iodides (39) -
TABLE 53. Iodides (39)
Continued
1-Iodo-3-metbylbutane
(2 x C-(H)3(C)+ (1 x C-{Hh(Ch) + (1 x C-(H)(Ch) +
(2 x-Oh corr (tertiary»+ (1 x C-(H)2(C)(I»
Literature - Calculated = Residual
AfBo
-77.30
135.37
=
=
c; =
SO =
-72.00
118.28
342.21
drSo =
AtG° =
d,.JI°=
=
Literature - Calculated =Residual
Reference
Liquid phase
c;
Z-Iodo-2-methyJpropsne
(3 x C-(H)3(C» + (3 x -CH3 corr (quaternary» +
(1 x C-(C)3(I», C1 = 81
Reference
Gas phase
Gas phase
dJr =
c;
1093
178.70
-125.94
190.12
InKe =
-11.42
-72.00
118.28
342.21
-326.39
25.31
-10.21
0.00
0.00
0.00
62BEN/AMA2
69STU/WES
69STU/wES
-107.40
0.00
68WAD
48KUR
Liquid phase
dfHo =
107.40
I.Iodo-l-methylpropane
C..H91
(2x C-(H)3(C»+ (1 x C-(H)(C)3)+(2 x-CH3 corr (tertiary»+
(1 x C-(H)2(C)(I»
Literature - Calculated = Residual
Reference
1,2-Diiodoethane
(2 x C-(Hh(C)(I»,
C1
= 2
Literature - Calculated =Residual
Reference
66.80
82.30
348.53
-0.28
0.42
-1.27
54ABR/DAV
69STU/WES
69STU/WES
-7.18
54ABR/DAV
Gas phase
t1J-fO
c;
=
-56.67
112.48
=
Gas phase
AfB'"
c;
So =
drS° =
Liquid phase
t1 rBo
=
-100.21
C;
163.32
1.59.70
3.62
48KUR
c;
Literature - Calculated = Residual
=
A,s° =
So
78.70
-31.75
1.10
=
8.28
130.72
1,2-Diiodopropane
(1 x C-(H)3(C» + (1 x C-(Hh(C)(I» + (1 x C-(H)(Ch(I),
-39.50
90.08
324.47
t1tG° =
inKf =
-40.30
90.08
324.47
-338.39
60.59
0.80
0.00
0.00
69FURIGOL
69STU/WES
69STU/WES
Gas phase
diHo =
-24.44
c;
So :::
Liquid phase:.
Arf/°=
67.08
81.88
349.80
-38.97
Reference
Gas phase
c; =
AtG"'=
InKe ==
Liquid phase
AfHo =
2·Iodopropane
(2 x C-(Hh(C» + (1 x C-(H)(C)2(I» +
(2 x -CH3 corr (tertiary», 0' = 9
t1Jr =
=
-73.60
tl.fS"
-74.80
1.20
68WAD
tltG°:::
inKf
C3H,I1
C1
=3
Literature - Calculated = Residual
Reference
35.60
103.64
395.81
62BEN/AMA
69STU/WES
69STUlWES
40.02
105.29
384.07
-141.01
-4.42
-1.65
11.74
82.06
-33.10
Liquid phase
AfHo
=
-18.69
J. Phys, Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1094
TABLE
53. Iodides (39) - Continued
TABLE
1,2-Diiodobutane
(1 x C-(H)3(C» + (1 x C-(H)2(C)2) + (1 x C-(H)2(C)(I» +
(lxC-(H)(C)2(I», a = 3
C4HaIz
53. Iodides (39) -
Continued
l,2-Diiodoethylene (Z)
(2 x Co(H) (I) ) + (1 x cis corr-(X)(X», a = 2
Literature - Calculated = Residual
Literature - Calculated = Residual
Gas phase
Il.rHo =
c; =
So =
Il.rSo =
Il..o0=
InKr =
12.30
127.95
425.93
Liquid phase
Il.fHo =
19.39
128.18
423.23
-238.16
90.40
-36.47
-7.09
-0.23
2.70
37CLI/KIS
69STU/WES
69STU/WES
Gas phase
Il.rH o =
c; =
So =
Il.rS° =
Il..o0 =
InKf =
Liquid phase
Il.rHo =
55.23
c;
=
96.18
81.06
326.35
-75.37
118.65
-47.86
56.94
118.33
= 1
Gas phase
Il.rHo =
Reference
Reference
207.40
68FURIGOL
c; =
-3.08
1.57
-6.44
66ROD/GOL
69STU/WES
69STU/WES
Il.rS° =
Il..o0=
InKr =
l-Iodopropyne
(1 x C-(H)3(C»
-1.71
c; =
Il.rS°
Literature - Calculated = Residual
92.42
81.29
-6.02
=
Reference
Literature - Calculated = Residual
96.42
81.29
74.48
302.92
69STU/WES
69STU/WES
-3.32
74.48
302.92
31.77
0.00
0.00
Literature - Calculated =Residual
Reference
164.85
100.75
334.05
73ALF/GOL
C3HsI
Il.rS°
Il..o0
InKf
=
=
=
=
163.55
100.75
334.05
-84.89
188.86
-76.18
1.30
0.00
0.00
7OCOXIPIL
69STU/WES
69STU/WES
114.50
158.57
205.43
-213.51
178.16
-71.87
2.65
0.00
0.00
56SMI
37STU
37STU
Reference
Gas phase
93.10
Reference
Iodobenzene
(1 x CB-(I)(CB)2) + (5 x CB-(H)(CB)2). a = 2
So
=
= 3
Literature - Calculated = Residual
=
Gas phase
Il.rHo =
l-Iodo-l-propene (E)
(1 x C-(H)3(C» + (1 x Cr-(H)(C» + (1 x Cr(H)(I»
c;
+ (1 x C-(C» + (1 x C-(I», a
C3HsI
C; =
ll.r1r =
2.68
Gas phase
l-Iodo-l-propene (Z)
(1 x C-(H)3(C» + (1 x Co(H)(C» + (1 x Co(H)(I» +
(1 x cis corr-(alk)(X»
86.40
204.72
73.64
333.14
74.95
182.37
-73.57
49GEUSKI
So
Gas phase
Il.Jlo =
c; =
68FURIGOL
Literature - Calculated = Residual
So =
93.10
82.63
319.91
6.68
C3HsI
+ (1 x C-(H)2(C)(I», a
Literature - Calculated = Residual
Gas phase
Il.fHo =
c; =
So =
Il.rS°=
Il..o0 =
InKr =
200.72
73.64
333.14
74.95
178.37
-71.96
207.40
l,2-Diiodoethylene (E)
(2 x Co(H)(I», a = 2
-44.42
3-Iodo-l-propene
(1 x Co(H)z) + (1 x Co(H)(C»
Reference
Reference
73ALF/GOL
Liquid phase
Il.fHo =
117.15
C; ==
158.57
So =
205.43
Il.rS° =
Il.tG° =
InKr =
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
53. Iodides (39) -
TABLE
Continued
Benzyl iodide
(5 x Cs-(H)(CBh) +(1 x CB-(C)(CB)2) + (1 x C-(H)2(CB)(I»
Literature - Calculated = Residual
C,H,I
53. Iodides (39) -
1095
Continued
l-Iodo-4-metbylbenzene (Continued)
(1 x C B-(I)(CB)2) + (4 x Cs-(H)(CBh) + (1 x C B-(C)(CB)2) +
(1 x C-(H)3(C»
C,H,I
Reference
Literature - Calculated = Residual
Reference
Gas phase
AIr::;:
100.00
100.00
0.00
57BEN/BUS
liquid phase
.6.f1/o ...
c; ::;:
Liquid phase
AJ-JO ::;:
52.72
52.72
0.00
63ASH/CAR,
67.50
So
IltS°, =
.6.,G""",
InKr ::;:
l-Iodo-l-lDethylbenzeae
(1 x Cs-{I)(CBh) + (4 x Cs-(H)(CB)2)+ (1 x C.,(C)(CB)2) +
(1 x C-(H)3(C» + (1 x ortho corr-(alk)(X»
Literature - Calculated = Residual
Gas phase
f:t.tH° ::;:
c; ::;:
132.80
133.63
122.62
-0.83
c; =
So
Reference
=
t-Iodonapbthalene
C••B,I
(1 x Cs-(I)(CB)2) + (7 x CB-(H)(CB)2) + (2 x CBy-{CBF)(CB)2)
.6.fHo =
-5.79
f:t.Jr
=
So =
f:t.tS° =
11.0°=
InKc
=
77.89
182.47
240.36
-314.89
171.77
-69.29
7OCOX/PIL
161.50
2.48
1.31
::;:
Solid phase
f:t.rH o =
Reference
7OCOX/PIL
c;
-0.98
56SMI
2-Iodonaphthalene
CJ,H,I
(1 x CB-(I)(CB)2) + (7 x CB-(H)(CB)2) + (2 x CBrlCBF)(CB)2)
Gas phase
IlcHo =
c; =
C,H,I
(1 x C B-(I)(CB)2) + (4 x C B-(H)(CS )2) + (1 x CB-(C)(CB)2) +
(1 x C-(H)3(C»
Literature - Calculated,"" Re:sidual
162.48
222.97
252.09
-320.38
258.00
-104.08
Literature - Calculated = Residual
Reference
235.15
3.78
7OCOX/PIL
0.04
56SMI
56SMI
l-ludu-4-metbylbcuKIU:
Reference
231.37
127.97
162.48
c; --
222.97
AtS° =
IltG°=
252.09
-320.38
258.00
IIlKr "'"
-104.08
So =
Solid phase
Gas phase
c; =
2.53
144.31
185.59
=
Liquid phase
AcH o =
AIr =
231.37
127.97
So =
f:t.tS° =
f:t.,G0 =
122.62
Liquid phase
IlrHo =
79.20
c;
131.12
=
c; ::;:
Literature - Calculated =Residual
133.60
233.90
Liquid pha:sc
InKr
c; --
Reference
56SMI
l-Iodo-J-metbylbenzene
(1 x Cs-(I)(CB)2)+(4 x Ca-{H) (CB)2) + (1 x CB-(C)(CB)2)+
(1 x C-(H)3(C»
Gas phase
f:t.rHo =
Literature - Calculated = Residual
Gas phase
240.36
-314.89
178.07
-71.83
=
56SMI
7OCOX/PIL
182.47
f:t.tS°::;:
ArGo =
InKf
84.19
-10.39
C,H,I
c;
Liquid phase
f:t.cH o =
78.40
77.89
182.47
240.36
-314.89
171.77
-69.29
121.90
131.12
122.62
-9.22
7OCOX/PIL
ArHo =
c;
=
144.35
144.31
185.59
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1096
TABLE
53. Iodides (39) -
Continued
TABLE
53. Iodides (39) - Continued
1,4-Diiodobenzene
(4 x CB-(H)(CB)2) + (2 x C B-(I)(CB)2)
l,l-Diiodobenzene
(4 x CB-(H)(CB)2) + (2 x CB-(I)(CB)z) +
(1 x ortho corr~(I)(I». C1 = 2
Literature
Literature - Calculated = Residual
Calculated - Residual
Reference
Reference
Gas phase
11fHo =
Gas phase
11Jr =
251.88
c; =
so
=
ArSo =
11.0°=
InKf =
251.80
119.84
384.00
-27.73
260.07
104.91
0.08
7OCOX/PIL
c;
11fH o
=
S6
=
=
11rS°
=
180.04
181.06
237.64
-174.08
231.94
-93.56
c; =
So
=
11rG°=
Liquid phase
c; =
119.84
Liquid phase
f).cS"
11eR°
24~.24
=
187.00
187.00
181.06
0.00
56SMI2
InK!
237.64
-174.08
238.90
-96.37
11.0°=
InKf =
Solid phase
11eHo =
c;
160.70
=
166.92
160.68
-6.22
56SMI
Solid phase
11fHo =
c;
172.40
172.42
-0.02
56SMI
Iodocyclobexane
(5 x C-(H)2(C)2) + (1 x C-(H)(C)2(I»
16U.bH
=
Cdlul
+
(1 x Cyclohexane (sub) rsc)
Literature - Calculated = Residual
Reference
l,3-Diiodobenzene
C61ltIz
(4 x CB-(H)(CB)2) + (2 x CB-(I)(CB)2) + (1 x meta corr-(I)(I»
Gas phase
Literature - Calculated =Residual
Reference
11eHo
=
c; =
- 50.00
-54.80
130.25
4.80
56BRE/UBB
105.93
8.73
56SMI
Gas phase
AeRo =
244.24
119.84
c; =
Liquid phase
11(Ho =
- 97.20
Liquid phase
AfHo
=
So
ArS°
l,3-Diiodocyclobutane(cis !trans)
CAI:z
(2 x C-(H)2(C)2) + (2 x C-(H)(C)2(I» + (1 x Cyclobutane rsc)
180.04
181.06
237.64
-174.08
231.94
-93.56
c; =
=
=
11.0° =
InK! =
Literature - Calculated = Residual
Reference
Gas phase
11(Ho =
Solid phase
A(Ho =
c; =
c;
187.00
187.00
160.68
0.00
193.30
167.11
103.68
26.19
73SUN/WUL
134.70
104.74
29.96
73SUN/WUL
=
56SMI
Liquid phase
AeHo
=
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 53. Iodides (39) -
TABLE 53. Iodides (39) -
Continued
CJlsIO
2-Iodopbeool
(4 x Cr(H)(CBh) + (1 x CB-(I)(CB)2) + (1 x CB-(0)(CB)2) +
(1 x Q-(H)(CB »
Literature - Calculated = Residual
AfRr. =
-15.31
121.16
=
AJ/o=
sr. =
AtS° ,=
Apo =
InKr =
-91.02
220.24
209.86
-311.60
=
=
=
=
=
c; =
AfRO
Solid phase
A,Ro
1.88
=
Solid phase
Reference
c;
-0.76
- 95.80
-101.73
149.56
-91.02
220.24
209.86
-311.60
1.88
-0.76
c; =
Liquid phase
So
AtS°
AtG°
InK,
Literature - Calculated =Residual
Liquid phase
AJ/r.=
c;
Continued
4-IodophenoJ (Continued)
CJlslO
(4 x C B-(H)(CB)2) + (1 x C B-(I)(CB)2) + (1 x C B-(0)(CB)2) +
(1 x O-(H)(CB»
Reference
Gas phase
c;
1097
5.93
56SMI
=
- 95.40
=
-101.73
6.33
3-Iodopropanoic acid
C,HsIO:&
(1 x O-(H)(CO» + (1 x CQ-(C) (0» + (1 x C-(H)z(CO)(C» +
(1 x C-(H)z(C)(I»
Literature - Calculated =Residual
3-Iodopbeool
(4 x Cr{II)(CB)2) + (1 x CB-(I)(CB)2) + (1 x C B--(O)(C8)z)
(1 x O-(H)(CB»
Literature - Calculated = Residual
56SMI
149.56
Reference
CJIsIO
I
Reference
Gas phase
AfRr.
-379.84
106.42
c; =
Liquid phase
Gas phase
=
c; =
AfRO =
:-15.31
121.16
ArlfD
c;
Solid phase
I1,R o =
- 460.00
Liquid phase
AJr =
-91.02
220.24
209.86
-311.60
c; =
So =
AtS° =
A.o°=
InKr =
-455.01
177.45
=
1.88
-460.00
0.00
44ROT
2-Iodobenzoic acid
C7HsIO:&
(4 x CB-(H)(CBh) +(1 x Cs-(I)(CBh) + (1 x O-(H)(CO» +
-0.76
(1 x CO-(O)(CB» + (1 x Cs-(CO)(CB)2) +
(1 x ortho corr-(I)(COOH»
Solid phase
AfRO =
c; =
-94.50
-101.73
149.56
7.23
56SMI
Literature - Calculated = Residual
Reference
-214.06
4-lodopheool
CJlsIO
(4 x Cu-(H)(CS)2) + (1 x Cs-(I)(CB)2) + (1 x CB-(O)(CB)2) +
(1 x O-(H)(CD »
Liquid phase
=
c; =
I1rRo
Literature - Calculated = Residual
=
c; =
-308.80
226.26
Solid phase
Gas phase
Ar/fD
Reference
-15.31
AfRo:::
121.16
c; =
- 302.30
-302.48
166.06
0.18
56SMI
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1098
TABLE
53. Iodides (39) -
Continued
TABLE
3-Iodobenzoi~ a~id
C7HsI01
(4 x Co-(H)(CO)2)+ (1 x Co-(I)(Co)2)+ (1 x o-(H)(CO»+
(1 x Co-(O)(Co» + (1 x Cs-(CO)(CO)2)
Literature - Calculated = Residual
afHo =
-214.06
afH o =
Solid phase
afH o =
- 316.90
c; =
-322.48
166.06
5.58
Solid phase
afHo =
- 278.30
56SMI
c;
C7HsIOl
(4 x C»-(H)(C»)z) + (1 x C-(I)(C»)z) + (1 x O-(H)(CO» +
(1 x CO-(O)(Co» + (1 x Co-(CO)(CB )2)
Literature - Calculated = Residual
-297.67
182.91
19.37
CIlH7I01
(4 x C»-(H)(C»)z) + (1 x C»-(I)(C»)z) + (1 X CfS-(CO)(CIS);<:)
(1 x CO-(O)(Co» + (1 x O-(C)(CO» + (1 x C-(H)3(O»
Literature - Calculated = Residual
Reference
-214.06
-14.14
7OCOX/PIL
!leHo =
-190.89
Liquid phase
afH o =
!lfHo
-308.80
226.26
c; =
c;
=
-266.79
244.50
=
Solid phase
Solid phase
- 316.10
-322.48
166.06
6.38
56SMI
!lfHo =
- 286.60
c; =
Methyl 2-iodobenzoate
CaH7IOl
(4 x CS-(H)(CB)2) + (1 x Cs-(I)(Co)2) + (1 x CB-(CO)(CS)2) +
(1 x CO-(O)(CB» + (1 x O-(C)(CO» + (1 x C-(H)3(O»
-297.67
182.91
11.07
Reference
Reference
Gas phase
Gas phase
afHo =
56SMI
Acetyl iodide
(1 x C-(H)3(CO» + (1 x CO-(C)(I»
Literalure - Calculaled = Residual
Literature - Calculated = Residual
- 126.20
-126.20
0.00
7OCOx/pIL
Liquid phase
afH o = -164.70
-164.70
0.00
49CAR/SKI
AfHo
=
-190.89
Liquid phase
=
c; =
t
Gas phase
- 228.20
Liquid phase
afH o
56SMI
Methyl4-iodobenzoate
Reference
Gas phase
=
c; =
-266.79
244.50
c; =
4-Iodobenzoi~ a~id
!lrH°
-190.89
!lfHo =
-308.80
226.26
=
=
Reference
Liquid phase
Liquid phase
afHo
Literature - Calculated = Residual
Gas phase
=
c;
Continued
Methyl 3-iodobenzoate
CaH7IOl
(4 x CB-(H)(CBh) + (1 x Cs -(I)(CB)2) + (1 x Cs-(CO)(CS )2) +
(1 x Co-(O)(Cs » + (1 x o-(C)(CO» + (1 x C-(H)3(O»
Reference
Gas phase
afH o
53. Iodides (39) -
- 243.10
-266.79
244.50
23.69
56SMI
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
54. Mixed Halogen Compounds (18)
TABLE
Literature - Calculated = Residual
-313.40
0.00
Literature - Calculated = Residual
73KOUPAP
Liquid phase
~fHo =
1180.90
C; ==
196.48
So =
311.62
CJHzCIF5
Reference
-1200.80
19.90
187.24
9.24
74VUK/KUL
5.37
74VORIKOL
tJ.tS°
tJ.tG°==
306.25
-459.73
-1063.73
luKf =
429.10
73SLAlKOL
Reference
1,2-Dibromotetrafluoroetbane
(2 x C-(C)(Br)(F)2)
Gas phase
c;
Literature - Calculated = Residual
Reference
1,1,1-Triftuoro-l-iodoetbane
(1 x l.:-(C)(F)3) + (1 x C-(H)2(C)(IJ)
!leHo
Continued
l-Chloro-l,l,3,3,3-pentafluoropropane
(1 x C-(C)(CI)(F)2) + (1 x C-(H)2(C)2) + (1 x C-(C)(F)3)
l-Cbloro-l-Ouoroetbane
(1 x C-(Hh(C» + (1 x C-(H)(C)(CI)(F»
Gas phase
tJ.f/fO =
-313.40
54. Mixed Halogen Compounds (18) -
1099
= - 644.50
=
-640.27
93.93
-4.23
74WU/ROD
Literature - Calculated = Residual
Reference
Gas phase
~fHo
l,2-Dibromo-l,2-dicbloroethane
(2 x C-(H)(C)(Br)(CI»
Literature - Calculated = Residual
Reference
Gas phase
tJ.rHo
=
-36.90
c; =
-36.90
0.00
=
-789.10
-789.10
0.00
56LAC/CAS
Liquid phase
C;
=
170.79
170.80
-0.01
82KOS/ZHO
SO =
tJ.fS o =
299.41
299.40
0.01
82KOS/ZHO
-269.65
39MUI)SCH
103.76
l,2-DichlorotetraOuoroethane
(2 x C-(C)(CI)(Fh)
3,3-Dichloro-l,1,1-triOooropropane
C.,H3 ChF.,
(1 x C-(C)(F)3) + (1 X C-(H)z(C)2) + (1 x C-(II)(C)(CI)2)
Literature - Calculated = Residual
Literature - Calculated - Residual
Refecem;e
Reference
Gas phase
~fHo
~fHo
=
-
803.50
c; =
-773.54
126.57
-29.96
=
C; =
So =
tJ.eS o =
-925.40
Liquid phase
~fHo =
-939.70
C; =
164.01
- 837.40
-837.40
0.00
191.29
295.06
188.62
2.67
296.39
-443.68
-705.12
-1.33
~tG°=
InK, =
-925.40
114.64
0.00
82PAPIKOL
-932.00
167.28
276.62
-363.20
-7.70
37PER
81 KOUKOS
81 KOUKOS
72KOUSLA3
Liquid phase
tJ.fHo
=
c; =
Gas phase
72KOUSLA3
72KOUVOR
72KOUVOR
So =
IltS° =
~IGo =
InKc
282.00
-3.27
5.38
-823.71
332.28
=
284..14
1,1,2-Trichloro-l,2,2-trifluoroethane
(1 x C-(C)(Cl)2(F» + (1 x C-(C)(CI)(F)2)
l-Chloro-l,l,3,3,3-pentaftuoropropane
C.,H"CIF:.
Literature - Calculated = Residual
(1 x C-(C)(Cl)(F)2) +(1 x C-(H)2(C)2)+(1 x C-(C)(F)3)
Literature - Calculated = Residual
Reference
Reference
Gas pha!':e
!lfH o =
Gas phase
tJ.eHo = -1154.00
C; =
-1157.14
133.20
3.14
-777.30
-785.24
7.94
68KOUI'AL
73SLNKOL
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1100
TABLE
54. Mixed halogen compounds (18) - Continued
1,1,2-Trichloro-l,2,2-triOuoroethane (Continued)
(1 x C-(C)(Clh(F» + (1 x C-(C)(CI)(F)2)
Literature - Calculated = Residual
Liquid phase
A,IfO = \., :.. . 805.80
c; = 172.80
SO =
289.53
AtS° =
lltG°=
InK! =
-809.87
172.93
280.02
-369.94
-699.57
282.20
4.07
-0.13
9.51
C;
=
So =
lleSo =
lltG°=
InKe =
131.40
-513.61
120.12
221.61
-299.89
-424.20
171.12
So =
!l.tS° =
lltG° =
InK! =
-129.55
129.76
217.27
-242.94
-57.12
23.04
Reference
0.36
Literature - Calculated = Residual
39RAI
11.28
42REI
C; =
So =
llrS° =
199.91
311.42
lltG° =
InKe =
Reference
-847.73
205.80
313.85
-472.42
-706.88
285.15
-5.89
-2.43
71 KOIJVOR
71 KOIJVOR
l-Chloro-3,3,3-triOuoropropane •
(1 x C-(H)2(C)(CI» + (1 x C-(H)2(Ch) + (1 x C-(C)(F)3)
Literature - Calculated = Residual
Reference
Gas phase
llrHo =
-645.08
C;
178.57
-687.74
178.58
-0.01
78KIS/SUG
So "".
lltS° =
lltG°=
InKe =
283.42
283.42
0.00
78KIS/SUG
-376.69
-575.43
232.12
C3~CIFJ
Reference
-763.89
113.41
=
Liquid phase
llrH o
c;
CJH.zChF3
-776.42
144.06
Liquid phase
AeH o =
=
C;
130.12
c; =
Literature - Calculated = Residual
Liquid phase
llrHo =
c; =
Gas phase
llfHo =
l,2-DiOuorotetracbloroetbane
(2 x C-(C)(Clh(F»
Gas phase
llrHo =
Liquid phase
AfHo =
Reference
-504.96
83.05
Liquid phase
lleH o =
Literature - Calculated = Residual
Reference
63HIR/HIL
81KOUl{OS·
81KOUl{OS
CzH.BrCl
1,1,1-Trichloro-3,3,3-triOuoropropane
(1 x C-(H)2(Ch) + (1 x C-(C)(CI)3) + (1 X C-(C)(F)3)
Literature - Calculated = Residual
c; =
54. Mixed halogen compounds (18) - Continued
I-Bromo-2-chloroethane (Continued)
(1 x C-(H)2(C)(CI» + (1 x C-(Hh(C)(Br»
l-Chloro-l,l..cJiOuoroethane
(1 x C-(H)J(C»+ (1 x C-(C)(CI)(F)2)
Gas phase
llcHo =
TABLE
-821.70
=
171.08
167.36
3.72
74KOUVOR
So =
271.67
272.21
-421.66
-695.98
280.75
-0.54
74KOIJVOR
lltS° =
lltG°=
InK! =
I-Bromo-2-cbloroetbane
(1 x C-(H)2(C)(CI» + (1 x C-(H)2(C)(Br»
Literature - Calculated = Residual
Gas phase
lleHo =
c;
=
Reference
-91.23
75.35
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 54. Mixed halogen compounds (18) -
Chlorotriftuoroethylene
(1 x Cr(F)2) + (1 x Ca(CJ)(F»,
(1
=
Continued
TABLE
54. Mixed halogen compounds (18) -
1101
Continued
IodopentaRuorobenzene
C~Fs
(1 X C B-(I)(CB)2)+(5 x Cs-(F)(CBh)+ (4 xortho corr-(F)(F» +
(2 x ortlw corr-(F)(I»
3
Literature - Calculated = Residual
Reference
Literature - Calculated = Residual
Reference
Gas phase
IlJlo=
c;
So
~~o
~eG°
=
=
=
=
-565.00
83.93
322.11
InKf =
-565.00
83.93
322.11
-104.88
-533.73
215.30
0.00
0.00
0.00
63KOUZEN
53MAN/ACQ
53MAN/ACQ
Gas phase
~fHo
=
c;
=
-557.30
=
c; =
-
615.20
So =
ChloropentaOuorobenzene
C,CIFs
(1 x Cg-(Cl)(CB)2)+ (5 X CB-(F)(CB)2) + (4 xonho corr-(F) (F»+
(2 Xortlw corr-(F)(CI»
Literature - Calculated ~ Residual
- 810.00
-812.73
74KRE/PRI
-615.20
230.62
332.03
-267.19
-535.54
216.03
0.00
74KRE/PRI
2.73
~fSo
=
~eG° =
InKf
=
Reference
Gas phase
c; =
0.10
Liquid phase
~{Ho
AJlo "'"
-557.40
163.20
69COXJGUN
1,3,5-Trichloro·2,4,6-trifluorohenzene
C,ChF3
(3 x C B-(F)(CS)2) + (3 x CB-(CI)(CB)2) + (3 x melll corr-(F)(F» +
(3 ')l meta corr-(Cl)(Cl» -I- (6 ')l orlho corr-(F)(Cl»
159.83
Literature - Calculated =Residual
Reference
Liquid phase
Ilrlr
c;
= - 850.77
=
So =
AlSo =
/leG°
221.42
300.70
-851.20
220.72
326.42
0.43
0.70
-25.72
69COX/GUN
68AND/COU2
68AND/COU2
Gas phase
~rHo
=
-528.87
166.29
Cop
-.126.21
=
-753.94
304.13
InKe =
Liquid phase
~fHo
=
-511.20
217.08
328.98
-343.94
-408.65
164.85
c;
So =
BromopentaOuorobenzene
Ct;8rF5
(1 X CB-(Br)(CBh) + (5 X CB-(F)(CBh) + (4 X ortho corr-(F) (F) ) +
(2 xortlw corr-(F)(Br»
Literature - Calculated = Residual
~~o
=
~tGo
=
InKr =
Reference
Solid phase
~rHQ
Gas phase
~rH° =
c; =
-711.60
-711.85
160.15
0.25
77KRE/PRI
=
C; =
So =
d{So =
~eG° =
InKf =
Liquid phase
/l(H o ==
-754.65
c; =
So ==
A.lso =
/leG ° =
InK, =
-754.90
226.36
345.80
-271.45
-673.97
271.87
0.25
197.95
245.35
-523.50
196.80
249.48
-423.44
-397.25
160.25
1.15
-4.13
73AND/MAR2
73AND/MAR2
77KRE/PRI
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1102
TABLE 55. Summary of residuals for
C-H-N-Q-S-Halogen families - Continued
TABLE 55. Summary of residuals for
C-H-N-Q-S-Halogen families
This table provides information on how well agreement was achieved
between literature and estimated values for values of drHO(in kJ/mol),
C;, and S°(in J/mol·K). Residuals having < ±4 indicate good agreement, those between > ± 4 and < ± 8 indicate agreement in the range
from fair to just acceptable, and those > ± 8 suggest problems such as
poor experimental data, a poor choice of group value, an unaccounted
for molecular interaction, or combinations of these problems. The distribution of residuals between gas to condensed phase is about half and
half. Compounds which include a ring strain correction, rsc, (such as,
"cyclohexane rsc") in their molecular description and compounds which
are identified by a single group, such as, methane, formaldehyde, acetonitrile, methyl bromide, etc., are excluded from this tabulation
because they have zero residuals. Also excluded are compounds containing a group value in their structural group representation which was
derived from a single source of thermodynamic data because such compounds will produce zero residuals. The summary of residuals is divided
among the various organic families, and then summed for CH, CHO,
CHN, CHNO, CHS, and organic halogen compounds as well as for all
families of compounds.
ProQerties
Family & residual range
dtW
C;
So
CH Compounds
Family & residual range
ProQerties
dtRo
Cop
So
CH Compounds (Continued)
Alkynes
<±4
> ±4 to
>±8
total
22
3
0
25
14
0
0
14
13
0
0
13
Aromat CH-Dl
<±4
54
41
30
>:!::4 to < :!::8
6
3
10
5
65
2
46
6
46
<±4
> ±4 to < ±8
> ±8
total
56
15
16
87
54
7
10
44
11
6
71
64
Cyclic CH-Dl
<±4
> ±4 to < ±8
> ±8
total
11
6
4
21
12
2
3
17
10
4
1
15
>±8
total
Aromnt CH 02
n-Alkanes
<±4
> ±4 to < ±8
> ±8
total
41
1
0
42
35
0
5
40
35
0
5
40
Cyclic CH-D2
<±4
> ±4 to < ±8
>±8
total
33
14
7
54
32
3
1
36
23
4
2
29
I-Alkanes
<±4
> ±4 to < ±8
> ±8
total
35
5
2
42
46
2
1
49
34
9
5
48
Cyclic CH-D3
<±4
> ±4 to < ±8
>±8
total
15
18
20
53
0
0
0
0
0
0
0
0
o
Co
p
So
27
22
4
0
26
13
9
2
24
375
90
307
30
24
361
257
53
28
338
q-Alkanes
<±4
> ±4 to < ±8
>±8
total
n-Alkenes
< ±4
> ±4 to <
> ±8
total
Total CH cpds
3
0
:3U
0
48
34
2
0
36
0
36
s-Alkenes
<±4
> ±4 to < ±8
> ±8
total
36
16
13
65
17
7
2
26
20
5
1
26
Alkynes
<±4
> ±4 to
> ±8
total
22
3
0
25
14
0
0
14
13
0
0
45
±~
:3
<±4
> ±4 to < ±8
>±8
total
D.fH
67
532
CHO Compounds
35
I
Alcohols
<±4
> ±4 to < ±8
> ±8
total
94
30
19
143
56
5
13
74
45
6
5
55
Ethers
<±4
> ±4 to < ±8
> ±8
total
56
10
11
77
25
8
1
34
14
11
0
25
13
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 55. Summary of Residuals for
C-H-N-Q-S-Halogen Families - Continued
TABLE 55. Summary of Residuals for
C-H-N-o-S-Halogen Families - Continued
AfHo
Pro~rties
Family & residual range
Pro~rties
Family & residual range
C;
AfH o
SO
Amines
< :t4
?:!:4 tu ....::!:8
> :t8
total
Aldehydes
< :t4
;> :!:4 to <::!:8
> :t8
total
12
:;
0
17
10
Ketones
< :t4
>:tto<:t8
> :t8
total
43
4
1
48
14
3
0
17
Acids
< :t4
> ±4 to < ±8
> :t8
total
68
25
43
136
16
9
3
28
11
0
0
11
Nitriles
<±4
<±8
> ±4 to > ±B
total
Anhydrides
< :t4
> ±4 to < ±B
> :tS
11
3
4
1
0
0
tutal
1:;
2
0
0
2
7
17
C;
SO
26
11
CHN Compounds
CHO Compounds (Continued)
0
1103
10
2
5
67
6
"
,
6
79
3
32
3
19
2
1
0
0
0
0
0
0
0
0
0
40
11
0
1
12
8
1
0
9
Hydrazines
<±4
> ±4 to < ±S
> ±S
12
0
0
4
0
0
4
0
0
tutal
12
4
4
1
0
3
4
Diazenes
<±4
> ±4 to < ±S
>±S
total
14
5
1
20
0
0
0
0
0
0
0
0
17
9
3
2
14
Imines
< :t4
>:t4to <:tB
> :t8
total
3
31
4
5
Esters
<±4
> ±4 to < ±B
>±S
total
21
26
100
21
6
3
30
Peroxides
<±4
>±4to <:tB
> :tS
7
0
3
0
0
0
0
0
0
Azides
<±4
>±4to<±S
>±S
9
0
0
0
0
0
0
0
0
10
0
0
tulal
9
0
0
Hydroperoxides
<±4
4
0
0
32
9
7
>
3
0
0
3
1
0
4
11
0
0
0
0
1
36
1
11
0
7
Total CHN cpds
AfH o
Cop
So
2
1
0
0
0
0
0
0
0
0
< :t4
> ±4 to < ±S
> :tS
total
167
19
13
199
50
4
30
6
3
39
0
0
5
0
1
0
1
AfH "
c;
S ..
total
;!.;4
to <;1;;.8
> ±S
total
Peroxyacids
<±4
>:t4to <:tS
> :tS
total
Carbonates
< :t4
;;;"';;1;;4 tu
~;;I;;8
> :tS
total
Tutul CHO cpd:s
<±4
> ±4 to < ±B
> :t8
total
53
5
S
2
3
0
349
105
116
570
Cyclic CHN
<±4
;;;.:t:4 tu ....::t:8
> ±B
total
5
59
CHNO Compounds
145
31
27
203
Amides
< :t4
>:t4 to < ±8
;> :!:8
total
22
3
12
3
11
U
36
15
1
0
1
2
92
21
15
128
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1104
TABLE 55. Summary of Residuals for
C-H-N-o-S-Halogen Families ~ Continued
TABLE 55. Summary of Residuals for
C-H-N-o-S-Halogen Families - Continued
Pro~rties
Family & residual range
4fHo
CHS Compounds (Continued)
c;
So
Family & residual range
IlfI-r
Cop
So
Sulfides
<±4
>±4 to < ±8
> ±8
total
52
3
0
55
31
2
0
33
28
1
3
32
13
1
0
14
10
0
1
11
8
3
0
11
CHNO Compounds (Continued)
Ureas
<±4
>±4to<±8
>±8
total
23
6
13
42
2
0
0
2
2
0
0
2
Amino Acids
<±4
> ±4 to < ±8
>±8
total
28
13
5
46
16
0
6
22
5
1
11
Disulfides
<±4
> ±4 to < ±8
>±8
total
Nitroso
<±4
> ±4 to < ±8
>±8
total
8
0
0
8
0
0
0
0
0
0
0
0
Sulfoxides
<±4
> ±4 to < ±8
> ±8
total
5
2
1
8
2
0
0
2
2
0
0
2
Nitro
<±4
<±8
>±8
total
65
5
23
93
15
1
2
18
6
0
0
6
Sulfones
<±4
> ±4 to < ±8
> ±8
total
27
15
10
52
2
0
0
2
2
0
0
2
Nitrite!!: and nitrates
<±4
> ±4 to < ±8
>±S
total
15
2
0
17
7
0
1
8
6
2
0,
8
Sulfites and sulfates
<±4
> ±4 to < ±8
> ±8
total
5
3
1
9
0
0
0
0
0
0
0
0
Nitramines
<±4
13
0
0
6
3
3
'>~4to ~~8
0
0
0
2
2
1
>±8
total
1
14
0
0
0
0
0
8
0
5
1
5
0
0
0
0
0
0
0
0
0
0
0
0
IlfHo
c;
So
77
IlrlfO
Cop
So
158
28
12
198
6
1
84
73
6
5
84
<=4
174
52
20
> ±4 to < ±8
>±8
total
29
53
256
4
9
65
3
6
29
14
~
Cyclic CHS
<±4
> ~4 to < ±R
>±8
total
Cyclic CHNO (1m ides)
<±4
> ±4 to < ±8
>±S
Total
Total CHNO cpds
CHS Compounds
Thiols
< :t4
> ±4 to <:tS
>±S
total
50
2
0
52
29
2
0
31
30
0
2
32
Total CHS
<±4
>±4to<±8
>±8
total
Halogens
Fluorides
<±4
30
19
> =4 to <:8
15
5
2
>±S
total
17
62
0
24
6
22
Chlorides
<±4
> ±4 to < ±8
> :tS
90
23
72
49
7
5
34
18.5
61
41
lulal
4
3
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 55. Summary of Residuals for
C-H-N-O-S-Halogen Families - Continued
TABLE 55. Summary of Residuals for
C-H-N-O-S-Halogen Families - Continued
Halogens (Continued)
Bromides
< :t4
;;..;;t4to o;;:;;t8
44
22
9
9
2
6
6
59
9
33
1
16
<±4
> ±4 to < ±8
> ±8
total
26
13
8
47
10
1
2
13
7
1
1
9
Mixed halogens
<±4
> ±4 to < ±8
> ±S
total
10
4
2
16
7
1
2
10
4
3
2
9
Tutal halugens
AfH'"
Cp..
S"
<±4
> ±4 to < ±8
200
64
107
16
68
16
> :tS
total
1105
lodjdes
All compounds
Air
(%)
CoI'
(%)
So
(%)
<±4
1423
(67)
738
(SO)
540
(76)
335
(16)
91
(10)
105
(14)
366
(17)
84
(10)
70
(10)
:;.. .1.4 to <
>±8
GTand total
:;.. .1.8
105
18
13
total
369
141
97
~8
2124 (100)
913 (100)
715 (100)
J. Phys. Chem. Ref. Data, Vo•• 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1106
TABLE
Name
A
Acetaldehyde
Acetamide
Acetanilide
Acetic acid
Acetic anhydride
Acetone
Acetonitrire '
Acetophenone
Acetyl bromide
N -Acetyl-N -butylacetamide
Acetyl chloride
Acetylene
Acetyl fluoride
Acetyl iodide
Acetylurea
Acrylic acid
Acrylonitrile
Adamantane
Adamantane-1-carboxylic acid
Adamantane-2-carboxylic acid
1-Adamantanol
2-Adamantanol
1-Adamantyl carboxamide
Adipic acid
Adiponitrile
DL-Alanine
DL-Alanyl-DL-alanine
D L-Alanylglycine
Alanylphenylalanine
Allene
A1lenyl phenyl sulfone
Allyl alcohol
Allyl tert -butyl sulfide
A1lylcyclohexane
A11ylcyclopentane
Allyl ethyl sulfone
Allyl ethyl sulfoxide
Allyl methyl !1.lIlfnnp.
2-Aminobenzoic acid
3-Aminobenzoic acid
4-Aminobenzoic acid
4-Aminohiphenyl
1-Aminobutane
2-Aminobutane
4-Aminobutanoic acid
Aminoethane
Aminoethanoic acid
7-Aminoheptanoic acid
1-Aminohexane
2-Aminohexanoic acid
4-Aminohexanoic acid
5-Aminohexanoic acid
Aminomethane
2-Amino 2methylpropane
9-Aminononanoic acid
1-Aminopentane
5-Aminopentanoic acid
1-Aminopropane
2-Aminopropane
DL-2-aminopropanoic Acid
Aniline
Anisole
Anthracene
Arachidic acid
56. Name and Formula Index
Formula
CZH 40
CzHsNO
CSH 9NO
CZH 40 Z
C4H 60 3
C3H 6O
C2H3N
CsHsO
C 2H3BrO
CSH 1SNOz
CzH3C,I~
C2H 2
CZH 3FO
C2H 3IO
C3 H6N20 2,
C3RtOz
C3H3N '
ClOHJ(;
CU H 160Z
C U H 160 2
C lOH 16O
ClOHu;O
CU H 1,NO
~HlOO4
~HsN2
C'IH.,NO,
~H12Nz03
CSHIONz03
ClzH16Nz03
C~H4
~HsOzS
C3~O
C7H 14S
~H16
CSH14
CSHlOOZS
CSHIOOS
CAS Registry No.
75-07-0
60-35-5
103-84-4
64-19-7
108-24-7
67-64-1
75-05-8
98-86-2
506-96-7
1563-86-6
75-36-5
74-86-2
557-99-3
507-02-8
591-07-1
79-10-7
107-13-1
281-23-2
828-51-3
15897-81-1
768-95-6
700-57-2
5511-18-2
124-04-9
111-69-3
302-72-7
2867-20-1
1188-01-8
3061-90-3
463-49-0
2525-42-0
107-18-6
37850-75-2
2114-42-3
3524-75-2
34008-91-8
34757-40-9
~~HIIO;lS
Hi215-14-R
C7H 7N02
C7H7N02
C7H 7NO z
118-92-3
99-05-8
150-13-0
~l:1HllN
92-fi7-1
C4H U N
C4H U N
C4H.,)N0 2
CiH7N
C2 H sN0 2
C,H1S N0 2
109-73-9
13952-84-6
56-12-2
75-04-7
56-40-6
929-17-9
111-26-2
~HlsN
C(,H 13NO:z
616-06-8
~H13N02
CH13N02
CHsN
5415-99-6
628-47-7
74-89-5
C..HuN
75-64-9
~H19N02
CsH13N
C;HuNOz
C3H.)N
C3H9N
C3H 7NOz
CH7 N
1120-12-3
110-58-7
660-88-8
107-10-8
75-31-0
302-72-7
62-53-3
C,IIgO
100-66-3
C14H lO
CzOH 40O Z
120-12-7
506-30-9
Family
Aldehyde
Amides
Amides
Acids
Anhydrides
Ketones
Nitrites
Ketones
Bromide
Amides
Chloride
Alkynes
Fluoride
Iodide
Ureas
Acids
Nitriles
Cvclic02
Acids
Acids
Alcohols
Alcohols
Amides
Acids
Nitriles
Amino acids
Amino acids
Amino acids
Amino acids
n-A1kenes
Sulfones
Alcohols
Sulfides
Cyclic02
Cyclic02
Sulfones
Sulfoxides
Sulfnnes
Amino acids
Amino acids
Amino acids
Amines
Amines
Amines
Amino acids
Amines
Amino acids
Amino acids
Amines
Amino acids
Amino acids
Amino acids
Amines
Amines
Amino acids
Amines
Amino acids
Amines
Amines
Amino acids
Amines
Ethers
Aromat02
Acids
Page
935
1006
1010
945
964
938
992
944
1092
1010
1084
858
1063
1098
1014
950
994
901
950
951
920
920
1010
952
996
1014
1020
1020
1021
851
1053
909,910
1047
899
896
1051
1049
1051
1018,1019
1019
1019
QQl
983
984
1015
982
1014
1015
983
1016
1016
1016,1017
982
984,985
1015
983
1015
982,983
984
1014
989
934
884,885
949,950
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
L-Asparagine
L-Aspartjc acid
l-Azabicyclo[3.3.0Joctane
Azelaic acid
Azidobenzene~ .
Azidocyclohexane
Azidocyclopentane
2-Azidoetbanol
Aziridine
cis -Azobenzene
trans-Azobenzene
Azobutane
Azo-tert -butane
Azoethane
Azoisopropane
Azometbane
Azopropane
56. Name and Formula Index Formula
C4H 8N 20 3
C4 H7N04
C7H1.3N
~H1604
C,HsN3
C,H U N 3
CsH9N3
CzHsN30
CzHsN
ClzH10Nz
C12H lIIN2
CSH1SN z
CSH UlN 2
C4HIONz
C,H14Nz
CZH6Nz
C,H 14N 2
1107
Continued
CAS Registry No.
70-47-3
56-84-8
643-20-9
123-99-9
622-37-7
19573-22-9
33670-50-7
1517-05-1
Family
Amino acids
Amint;) adds
CycICHN
Acids
Azides
Azides
Azides
Azides
151-56-4
CydCHN
17082-12-1
1080-16-6
2159-75-3
927-83-3
821-14-7
3880-49-7
503-28-6
821-67-{)
Diazene
Diazene
Diazene
Diazene
Oi.u.em:
Diazene
Diazene
Diazene
Aldehyde
Amides
Aromat02
Amines
AromatOl
Antines
Page
1018
1017
1006
953
1000
1000
1000
1000
1001
1000
999,1000
999
999
998
999
998
998
B
Benzaldehyde
Benzamide
1,2-Benz3ntbr3cene
Benzenamine
Benzene
1,2-Benzenediamine
C,Ht,O
C7H 7NO
CiHsN2
100-52-7
55-21-0
56-55-3
62-53-3
71-43-2
95-54-5
1,3-Dcnz;c;ncdjaminc;
Ct,HISN;.! .
108---45-2
Amine:.
1,4-Benzenediamine
1,2-Benzene dicarboxylic acid
1,3-Berizene dicarboxylic acid
lA-Benzene dicarboxylic acid
1,2-Benzenediol
1,3-Benzenediol
1,4-Benzenediol
Benzenemetbanol
Benzenethiol
1,2,3-Benzene tricarboxylic acid
l,3,5-Benzene tricarboxylic acid
Benzil
1,4-Benzodinitrile
Benzoic acid
Benzoic anhydride
Benzonitrile
Benzophenone
Benzoyl chloride
N -BenzoYlglycine
Benzyl alcohol
Benzylamine
Benqlazide
Benzyl bromide
Benzyl chloride
Benzylideneaniline
Benzyl iodide
BenzyJ mercaptan
Benzyl methyl sulfone
C;HsN 2
CSH()04
CgH60 4
CgH 60 4
CiH60 2
106-50-3
88-99-3
121-91-5
100-21-0
120-80-9
108-46-3
123-31-9
100-51-6
108-98-5
528-44-9
Amines
Acids
Acids
Acids
Alcohols
Alcohols
Alcohols
Alcohols
Thiols
Acids
Acids
Ketones
BiacetyJ
9,9' -Bianthracene
BibenzyJ
BiCYclof1.1.0Jbutane
Bicyclobutane methyl carboxylate
Bicyclo[2.2.1]hepta-2,5-diene
Bicyclo[2.2.1 Jheptane
Bicyclo{4.1.0)heptane
Bicyclo[2.2.1 Jhept-2-ene
BjcycJoheptyJ
Bicydo[3. LO]hexane
CH~HI2
C;H7N .
C;~
~Hb02
~H602
C 7H sO
c,Ht,S
CyH6 0 6
CyH(jO(j
C14H W 0 2
CSH4N2
C7a. OZ
C I4H lOO 3
C7H6N
C13H}oO
C7H sCIO
CyH9NO.3
C7HsO
C 7H9N
C7H7N3
C7H7Br
C7H7Ci
C13H uN
C7H71
C7H8 S
CI!H lOO 2S
CtH6 0 2
C 2sH}s
C 14H I4
eHa
C,H\\Ol
C7H8
C7H12
C7H 12
C7Hw
C14 H 26
C(,Hlf)
554-95-0
134-81-6
632-26-7
65-85-0
93-97-{)
100-47-0
119-61-9
98-88-4
495-69-2
100-51-6
100-46-9
622-79-7
100-39-0
100-44-7
538-51-2
620-05-3
100-53-8
3112-90-1
431-03-8
1055-23-8
103-29-7
157-33-5
4935-01-7
121-46-0
279-23-2
286-D8-8
498-66-8
23183-11-1
285-58-5
Nitrites
Acids
Anhydrides
Nitriles
Ketones
Chloride
Amino acids
Alcohols
Amines
AzJdes
Bromide
Chloride
Imines
Iodide
Thiols
Sulfones
Ketones
Cyclic03
Aromat02
Cyclic03
Esters
Cyclic03
Cycljc03
Cyclic03
Cydic03
Cyclic03
Cyclic03
938
1010
886
989
863
991
991
991
961
962
962
924
924
924
914
1041
962
962
945
997
956,957
965
996
944
1084
1019
914
990
1000,1001
1091
1073
992
1095
1041
1052
942
908
876
902
917
902
903
903
903
907
902
J. Phys. Chem. Ret. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMALSKI AND E. D. HEARING
1108
TABLE 56. Name and Formula Index Name
Bicyclohexyi
Bicyclo[3.3.1 ]nonane
cis -Bicyclo[6.1.0]nonane
trans-( + )-Bicyclo[6.1.0]nonane
Bicyclo[2.2.2]octane
cis -Bicyclo[3.3.0]octane
trans -Bicyclo[3.3.0]octane
Bicyclo[4.2.0]octane
Bicyclo[5.1.0]octane
Bicyclo[2.2.2]oct-2-ene
Bicyclopentyl
Bicyclopropyl
Bicyclo[3.3.3]undecane
9.9/ -Biphenanthrene
Biphenyl
2,2/ -Bis(hydroxymethyl)-1,3-propanediol
2,2-Bis(4-hydroxyphenyl)-propane
Bis-(3.3.3-trifluoroproPYI)ether
N,N -Bisuccinimide
Bromobenzene
4-Bromobenzoic acid
1-Bromobutane
2-Bromobutane
1-Bromo-2-chloroethane
1-Bromododecane
Bromoethane
Bromoethylene
1-Bromoheptane
1-Bromohexadecane
1-Bromohexane
Bromomethane
1-Bromo-3-methylbutane
1-Bromo-2-methylpropane
2-Bromo-2-methylpropane
1-Bromooctane
Bromopentafluorobenzene
1-Bromopentane
1-Bromopropane
2-Bromopropane
1-Bromo-1-propene (E)
1-Bromo-1-propene (Z)
Formula
C12H 22
ClH16
CJHl(j
CJH16
CSH14
CsH14
CsH14
CSH14
CsH14
CsH12
ClOH1S
CHlO
C u H2()
C2sH 1S
C 12H 1O
CsH 120 4
ClsHui02
C,HIIF6 O
CsHsN204
CHsBr
C7HSBr02
C"HuBr
C4H9Br
C2H 4BrCI
C12 H25 Br
C2H sBr
C2H 3Br
C,H1SBr
C16H33Br
C H 13Br
C H 3Br
CSHllBr
C4H 9Br
C4H9 Br
ClIH 17Br
CBrFs
CsHllBr
C3H7Br
C3H7Br
C3HSBr
C3HsBr
Continued
CAS Registry No.
Family
92-51-3
280-65-9
13757-43-2
39124-79-3
280-33-1
1755-{)5-1
5597-89-7
278-30-8
286-43-1
931-64-6
1636-39-1
5685-46-1
29415-95-0
20532-{)3-{)
92-52-4
115-77-5
80-05-7
674-65-7
500005-58-3
108-86-1
586-76-5
109-65-9
78-76-2
107-O4-{)
143-15-7
74-96-4
593-60-2
629-04-9
112-82-3
111-25-1
74-83-9
107-82-4
78-77-3
507-19-7
111-83-1
344-04-7
110-53-2
106-94-5
75-26-3
590-15-8
590-13-6
Cyclic03
Cyclic03
Cyclic03
Cyclic03
Cyclic02
Cyclic03
Cyclic03
Cyclic03
Cyclic03
Cyclic03
Cyclic02
Cyclic03
Cyclic02
Cyclic03
Aromat02
Alcohol
Alcohols
Fluoride
CyclCHNO
Bromide
Bromide
Bromide
Bromide
Mixed
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Mixed
Bromide
Bromide
Bromide
Bromide
Bromide
Page
907
906
906
906
900
904
905
904
904
904
895
902
901
908
877,878
919
925
1065
1035
1091
1091,1092
1086
1088
1100
1087
1086
1090
1087
1087
1086
1086
1087
1087
1088
1087
1101
1086
1086
1088
1090
1090
3-Bromo-I-propene
C,H,Br
106-95-6
Bromide
1090
I-Bromopropyne
1,2-Butadiene
1,3-Butadiene
C3H 3Br
C4H 6
2003-82-9
590-19-2
106-99-0
Bromide
n-Alkenes
n-Alkenes
1090
850
850
Butadiync
C4~
C4H l
Butanal
Butanamide
Butane
C4H g O
C4H 9NO
C4HlO
460 12 8
Alkynes
123-72-8
541-35-5
106-97-8
Aldehyde
Amides
n-Alkanes
936
1007
830
10tO
Dutanediamide
C4~NlOl
110-14-5
Amides
1,2-Butanediamine
1,4-Butanedinitrile
Butanedioic acid
1,2-Butanediol
1,3-Butanediol
1,4-Butanediol
2,3-Butanediol
2,3-Butanedione
1,4-Butanedithiol
Butanenitrile
1,2,3,4-Butanetetrol
1-Butanethiol
2-Butanethiol
Butanoic acid
Butanol
2-Butanol
C4H 12N2
4426-48-6
110-61-2
110-15-6
584-{)3-2
107-88-0
110-63-4
513-85-9
431-03-8
1191-{)8-8
109-74-{)
149-32-6
109-79-5
513-53-1
107-92-6
71-36-3
78-92-2
Amines
Nitriles
Acids
Alcohols
Alcohols
Alcohols
Alcohols
Ketones
Thiols
Nitriles
Alcohols
Thiols
Thiols
Acids
Alcohols
Alcohols
C4~N2
C4H 60 4
C4H 1U0 2
C4H lOO 2
C4H lOO 2
C4H lOO 2
C4H 60 2
C4H lOS2
C4H 7N
C4H lOO 4
C4H 1US
C4H lOS
CHS02
C4H lOO
C4H lOO
861
984
996
951
918
918
918
918
942
1038
992,993
919
1036
1038
946
910
915
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1109
TABLE 56. Name and Formula Index - Continued
Name
4~ButanDlactone
Butanooe
Bulanoyl chloride
/rans-2-Butenal
1-Butel\e
cis-l-Butene
/Tons-l-Butene
(E}-2-Butenedioic acid
(Z)-2-Butenedioic acid
ci.. -2-Butenenitrile
trans-2-Butenenilrile
I-Buten-3-yne
Butoxybulane
2-Butoxy-2-butane
Butoxyethene
N-Butylacetamide
N -Iert -Butylacetamide
Butyl acetate
tert-Butyl acetate
n -Butyl alcohol
sec-Butyl alcohol
tert-Butyl alcobol
n -Butyl amine
sec-Butyl amine
tert-Butyl amine
Butylbenzene
sec -Butyluenzene
lert -Butylbenzene
Butyl (E)-Z-butenoate
Butyllram-2-butenoate
Butyl chloroacetate
Butyl Z-chlorobutanoate
Butyl 2-chloropropanoate
Butyl 3-chloropropanoate
Butylcyclohexane
Butylcyclopentane
N -Butyldiacetamlde
N -Butyldiacetylamine
Butyl dicbloroacetate
N
-Butyl~tbatl8mioc
Formula
CAS Registry No.
C,H.O,
c,H.O
C.H, CIO
C.H.O
CJi.,
C.H.
C.H.
CAO.
C.H.O.
C.H,N
C,HsN
C,H.
c"H,.O
C,Hl.O
C.H.zO
C.H"NO
C.HuNO
C.H12 0 2
C.H 120 2
C,HIOO
C,HlOO
C,HlOO
C.HllN
C,HllN
C,HllN
CIOH14
96-48-0
C".H ..
CwH ••
C.HJ4O.
CsH 14O.
C.HuCIO,
CHH 15CIO,
C,H"OO.
C,H"CIO.
ClUH",
C,H ..
c"H15NO,
CHHlSNO,
C.HwClzO,
Q,lI l3 NO
C.H12D,
C.H 14S
C.H 14S
CH'40,S
C.HJ'OS
CuH,.S
C,HIOO,
C.H..N
CsH17N
CsH12S
C,H.,S
CS H.,02S
Butyl ethanoate
Butyl ethyl sulfide
tert-Butyl ethyl sulfide
tert -Butyl ethyl su!fone
tert -Butyl etbyl sulfoxide
Butyl heptyl sulfide
tert -Butyl hydroperoxide
n-Butylisobutylamine
N -Butylisobutyleneimine
Butyl methyl sulfide
lert -Butyl methyl sulfide
Butyl methyl sulfone
lerl- Butyl methyl sulfone
l-Butylnapbtbalene
2-Butylnaphthalene
Butyl nonyl sulfide
Butyl pentadecyl sulfide
N-Butylpentanamide
BUIyI pentanoate
teri-Butyl perdecanoate
teri-Buty! perdodecanoate
lert-Butyl pertetradecanoate
Butyl propyl sulfide
tert-Butyl-(1,1,3,3-tetrametbylbutyl)diazene
N-n-Butylurea
C,.H J6
Cl,H I •
C I3 H",S
C19H 4IlS
C,H 19NO
C,H..O,
Cl,HuD,
Cl.H12D,
C I .H36D,
C,H16S
Cl,H,.N,
CsH 12N,O
N -site -ButyluTe;l
C,HuN,O
C,HJ2OZS
78-93-3
141-75-3
4170-30-3
106-98-9
590-18-1
624-64-6
110-17-8
110-16-6
1190-76-7
627-26-9
689-97--4
142-96-1
6863-58--7
111-34-2
1119--49-9
762-84-5
123-86-4
540-88-5
71-36-3
78-92-2
75-65-0
109-13-9
13952-84-6
75-64-9
104-51-8
13~-98-8
Family
Esters
Ketones
Chloride
Aldehyde
n-Alkenes
n-Alkenes
n-Alkenes
Acids
Acids
Nitriles
Nllriles
Alkynes
Ethers
Ethers
Ethers
Amides
Amides
Esters
Esters
Alcohols
Alcohols
Alcohols
Amines
Amines
Amines
Aroma/Ol
ATomatO·l
Arom.t02
Esters
Esters
Chloride
Chloride
Chloride
Chloride
98-06-6
7299-91--4
7299-91--4
590-0Z-3
62108-74-1
54819-86-2
27387-79-7
1678--93-9
2040-95-1
1563-86-6
1563-86-6
29003-73--4
Amides
Amides
Chloride
1119-49-9
AJlliul;.~
123-86-4
638-46-0
14290-92-7
34008-94-1
25432-2<l-6
40813-84-1
75-91-2
2OS1()...()6...4
6898-75-5
628--29-5
6163-64-0
7560-59-0
14094-12-3
1634-09-9
1134-62-9
66577-32-0
66359--42-0
2763-67-9
591-68--4
16474-36-5
2123-88--8
59710-71-3
1613--46-3
57905-89-2
592-31-4
689-11-2
Cyclic02
CycJic02
Esters
Sulfides
Sulfides
Sulfones
Sulfoxides
Sulfides
Hydroperoxides
Amine.
Imines
Sulfides
Sulfides
Sulfones
Sulfoncs
Aromat02
Aromat02
Sulfides
Sulfides
Amide.
Eslers
Peroxyacids
Peroxyacids
Peroxyacids
Sulfides
Diazene
Ureas
Ureas.
Page
975
938
1084
936
846
847
848
951
951
994
994
861
927
928
929
1009
1009
969
970
910
915
916
983
984
984,985
866
~n
873
973
973
1081
1083
1082
1082
898
893
1009
1009
1083
1009
969
1042,1043
1047
1051
1050
1045
979
986
992
1042
1046
1051
1051
881
881
1046
1046
1009
970
981
981
981
1043
999
1012
1012
J. Phys. Chem. Ret. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMALSKI AND E. D. HEARING
1110
TABLE
Name
56. Name and Formula Index Formula
Continued
CAS Registry No.
Butyraldehy'd~
C"HsO
Butyramide
Butyric acid
'T'-Butyrolactone
Butyronitrile
C4 H 9NO
C4H s0 2
1118-12-3
591-68-4
111-34-2
107-00-6
503-17-3
1071-98-3
123-72-8
541-35-5
107-92-6
Family
Page
C4H 602
9G-48-0
C4H 7N
109-74-0
Ureas
Esters
Ethers
Alkynes
AJkynes
Nitrites
AJdehyde
Amides
Acids
bsters
Nitriles
C lOH 200 2
ClOH19N
C;H120 2
C;H 1OO 2
CsH160 2
CSHISN
C;Ho0 2
334-48-5
1975-78-6
142-62-1
502-44-3
124-07-2
124-12-9
120-80-9
Acids
Nitriles
Acids
Esters
Acids
Nitrites
Alcohols
CetyJ aJcohoJ
C U ,H34 O
36653-82-4
Alcohols
913
Chloroacetic acid
Chloroacetyl chloride
2-Chlorobenzaldehyde
3-Chlorobenzaldehyde
4-Chlorobenzaldehyde
Chlorobenzene
2 Chloro-1,4-benzenediol
2-Chlorobenzoic acid
3-Chlorobenzoic acid
4-Chlorobenzoic acid
2-Chlorobenzoyl chloride
C2H 3 CI02
C2H 2ChO
C7HsCIO
C7HsCIO
C7HsCIO
C;HsCI
C;HsCI02
C7HsCI02
C7HsCI02
C7HsCI0 2
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
1079
1084
1080
1080
1081
1072
1078
1080
1080
1080
1085
J-Chlorohen:myl chlorine
C?H.C1;lO
Chloride
lOSS
4-Chlorobenzoyl chloride
l-Chlorobutane
2-Chlorobutane
2-Chlorobutanoic acid
3-Chlorobutanoic acid
4-Chlorobutanojc add
Chlorocyclohexane
I-ChIaro-I, I-difluoroethane
l-Chlorododecane
Chloroethane
l-Chloro-2-ethoxyethane
(I-Chloroethyl)benzene
1-Chloro-2-ethylbenzene
l-Chloro-4-ethylbenzene
ChloroethyJene
2-Chloroethyl vinyl ether
l-Chloro-l-fluoroethane
2-Chlorohexane
Chloromethane
l-Chloro-4-methylbenzene
l-Chloro-3-methylbutane
2-Chloro-2-methylbutane
2-Chloro-3-methylbutane
l-Chloro-2-methyJpropane
2-Chloro-2-methylpropane
l-Chloronaphthalene
2-Chloronaphthalene
l-Chlorooctadecane
l-ChJorooctane
Chloropentafluorobenzene
1-Chioro-l ,1 ,3 ,3,3-pentafluoropropane
l-Chloropentane
C7H4ChO
C4H 9CI
C4H 9Cl
C4 H7CI02
C4H;CI0 2
C4H 7CI02
79-11-8
79-04-9
89-98-5
587-04-2
104-88-1
108-90-7
615-67-8
118-91-2
535-80-8
74-11-3
609-65-4
61&-46-2
122-01-0
109-69-3
78-86-4
4170-24-5
1951-12-8
627-00-9
542-18-7
75-68-3
112-52-7
75-00-3
628-34-2
672-65-1
89-96-3
622-98-0
75-01-4
110-75-8
1615-75-4
638-28-8
74-87-3
106-43-4
107-84-6
594-36-5
631-65-2
513-36-0
507-20-0
90-13-1
91-58-7
3386-33-2
111-85-3
344-07-0
460-92-4
543-59-9
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Mixed
Chloride
1085
1066
1067
1079
1079
1079
1076
1100
1067
N -teTt -Butyl urea
Butyl valerate
n -Butyl vinyl ether
I-Butyne
2-Butyne
2-Butyne-l,4-dinitrile
CsH12N2O
CJH1S0 2
C,H 12O
C4Ho
C4Ho
C 4N 2
1012
970
929
858
860
996
936
1007
946
975
992,993
C
Capric acid
Caprinitrile
Caproic acid
Caprolactone
Caprylic acid
Capryonitrile
Catechol
4
C7~ChO
~HllCI
C2H 3CIF2
C12H25CI
C2HsCI
C4H9CIO
CKH9 CI
CsH 9Cl
CsH9 CI
CzH3 CI
~H7CIO
C2RtCIF
CHnCI
CH3 CI
C7H 7CI
CsHuCl
CsHuCI
CsHuCI
(4H9 CJ
~H9CI
C 1oH 7C1
C1oH 7Cl
C1sH37CI
CsH J7Cl
CClFs
C3H 2CIFs
CSHllCI
947
993
946
975
947
993
924
1066
1081
1073
1073
1073
1071
1081
1099
1068
1066
1072,1073
1067
1068
1068
1067
1068
1073
1074
1067
1066
1101
1099
1066
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
3-Chlorophenol
4-Chlorophenol
l-Chloropropane
2-Chloropropane
3-Chloro-l,2-propanediol
2-Chloro-l,3-propanediol
2-Chloropropanoic acid
3-Chloropropannic acid
2-Chloro-l-propene
3-Chloro-l-propene
1-Chloropropyne
p-Chlorotoluene
Chlorotrifluoroethylene
1-Chloro-3,3,3-trifluoropropane
Chrysene
Coronene
m-Cresol
o-Cresol
p-Cresol
Crotonaldehyde
Cubane
Cubane 1,4-dimethyJdicarboxylate
Cumene
Cumyl hydroperoxide
Cyc10butane
CycJobutane-l,3-dione
Cyc10butane Methyl Carboxylate
Cyclohutanenitrile
Cyclobutene
Cyclobutylamine
Cyclodecane
Cyclodecanone
Cyclododecane
Cyclododecanone
Cycloheptadecane
Cycloheptadecanone
1,3-Cycloheptadiene
Cycloheptane
Cycloheptanol
Cycloheptanone
1,3,S-Cycloheptatriene
Cycloheptene
CycloheptyJ alcohol
Cyclohexadecane
1,3-Cyclohexadiene
1,4-CycJohexadiene
Cyclohexane
Cyclohexanenitrile
Cyclohexanethiol
Cyclohexanol
CycIohexanone
CycIohexene
CycJohexyJ alcohol
CyclohexyJamine
3~Cyclohexyleicosane
9~Cyc1obexyleicosane
11-Cyc1ohexylheneicosane
13-Cyclohexylpentacosane
Cyclononane
Cyc1ononanone
1,5-Cyclooctadiene
Cyclooctane
Cyclooctanone
Cyc100ctatetraene
Cyclooctene
Cyclopentadecane
1111
56. Name and Formula Index - Continued
Formula
CAS Registry No.
Family
Page
C3H7CI
C3H7CI
C3H7CI02
C)H7CJ02
C3HsCI02
108-43-0
106-48-9
540-54-5
75-29-6
96-24--2
497-04--1
598-78-7
C-lHsCIO2
107-94-&
Chloride
C3HsCI
C3HsCJ
C3H3CI
C,H,CI
CzCIF3
Chloride
Chloride
Chloride
C4HS
CfL02
CH lOO2
CS H 7 N
C4 H6
C4H 9N
ClOHZO
C1oH1SO
C12H 24
C12H 22O
C17H34
Ct7 H32O
C7H lO
C7H 14
C7H 14O
C7Hl?O
C7Hs
C7H 12
C7H 14O
557-98-2
107-05-1
7747-84--4
106-43-4
79-38-9
460-35-5
218-01-9
191-07-1
108-39-4
95-48-7
106-44--5
4170-30-3
277-10-1
29412-62-2
92-82-8
80-15-9
287-23-0
15506-53-3
765-85-5
4426-11-3
822-35-5
2516-34--9
293-96-9
1502-06-3
294-62-2
830-13-7
295-97-6
3661-77-6
4054-38-0
291-64-5
502-41-0
502-42-1
544-25-2
628-92-2
502-41-0
CII;.H~?
295-65-8
CyclicOl
888
CHs
CHR
592-57-4
628-41-1
110-82-7
766-05-2
1569-69-3
108-93-0
108-94-1
110-83-8
108-93-0
108-91-8
4443-57-6
4443-61-2
6703-99-7
6697-15-0
293-55-0
3350-30-9
111-78-4
292-64-8
502-49-8
629-20-9
931-88-4
295-48-7
Cyclic01
CyclicOl
Cycl icO 1
Nitrites
Thiols
Alcohols
Ketones
CyclicOl
Alcohols
Amines
Cyclic02
889,890
890
887
995
1040
920
942
889
920
989
899
899
899
900
888
CJIsCIO'
~HsCIO
C3~CIF3
C1sH 12
C24H 12
C7H sO
C7H g O
C7H g O
C,H60
CsHR
C12H1204
CJH12
(,~Hll02
CHI 2
C7H U N
~H12S
~H120
CHIOO
C;H1O
C;H 12O
CH13N
C26Hs 2
C,IiH52
C27Hs4
C31~2
4H1Il
CHuO
CRH 12
CSHJ6
CsH 140
CsHs
CSH14
C1s H3{)
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Mixed
Aromat02
Aromat02
Alcohols
Alcohols
Alcohols
Aldehyde
Cyclic03
Esters
Aromat02
Hydroperoxides
CyclicOl
Ketones
Esters
1076
1076
1066
1067
1076
1076
1079
1079
1071
1071
1072
1072,1073
1101
1100
885
886
921
921
921
936
904
977
872
980
887
945
977
Nitrites
995
CyclicOl
Amines
CyclicOl
Ketones
CyclicOl
Ketones
CyclicOl
Ketones
CyclicOl
CyclicOl
Alcohols
889
988
888
943
888
943
888
943
890
887
920
Ketnn~!:
942
CyclicOl
CyclicOl
Alcohols
890
889
920
CycIic02
Cycl i cO2
Cyclic02
CyclicOl
Ketones
9-13
CyclicOl
CyclicOl
Ketones
CyclicOl
Cycli cO I
CyclicOl
890
887
943
890
889
888
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1112
TABLE 56. Name and Formula Index Name
Cyclopentadecanone
1,3-Cyclopentadiene
Cyclopentane
Cyclopentanenitrile
Cyclopentanethiol
Cyclopentanol
Cyclopentanone
Cyclopentene
Cyclopentyl alcohol
Cyclopentylamine
Cyclopentylcycloheptane
CyclopentylcycJohexane
ll-CycJopentylheneicosane
CycJopentyl methyl sulfide
3-Cyclopentyl-1-propene
Cyclopropane
Cyclopropanenitrile
Cyclopropene
CycJopropylamine
Cyclotetradecane
1,3,5,7-Cyclotetramethylenetetranitramine
Cyclotridecane
1,3,5-Cyclotrimethylenetrinitramine
1,3,5-Cyclotrimethylenetrinitrosamine
Cycloundecane
Cycloundecanone
Formula
C1s H 28O
CsHt;
CSHlO
~H9N
CSHlOS
CsHlOO
CsHsO
CsHs
CSHlOO
CSHllN
C12H 22
C lJ H 20
C26H s2
~H12S
CSH14
C3H 6
~HsN
C3~
C3H 7N
C14H 28
C4HsNsOs
C 13H 26
C3H6N606
C3H 6N60 3
C ll H 22
Cl l H 200
Continued
CAS Registry No.
Family
Page
502-72-7
542-92-7
287-92-3
4254-02-8
1679-07-8
96-41-3
120-92-3
142-29-0
96-41-3
1003-03-8
42347-48-8
1606-08-2
6703-81-7
7133-36-0
3524-75-2
75-19-4
5500-21-0
2781-85-3
765-30-0
295-17-0
2691-41-0
295-02-3
121-82-4
13980-04-6
294-41-7
878-13-7
Ketones
CycJicOl
CyclicOl
Nitriles
Thiols
Alcohols
Ketones
Cycl icO 1
Alcohols
Amines
Cyclic03
Cyclic03
CycJic02
CycJCHS
CycJic02
CycJ icO 1
Nitrites
CyclicOl
Amines
CyclicOl
Nitramines
Cycl icO 1
Nitramines
Nitroso
Cycl icO 1
Ketones
434-90-2
112-31-2
493-01-6
493-02-7
112-31-2
Fluoride
Aldehyde
Cyclic02
Aldehyde
1060
937
900
900
937
124-18-5
n-Alk.uu::s
831
111-20-6
112-47-0
1975-78-6
Acids
Alcohols
Nitrites
Thiols
943
889
887
995
1039
920
942
889
920
989
907
906,907
895
1057
896
887
995
889
988
888
1034
888
1034
1022
888
943
D
Decafluorobiphenyl
Decaldehyde
cis-Decalin
trans -Decalin
Decanal
Dccam_
Decanedioic acid
1,10-Decanediol
Decanenitrile
1-Decancthiol
Decanoic acid
Decanol
I-Decene
c;i:r-3-Dcccu-l-ym::;
trans-3-Decen-1-yne
n-Decyl alcohol
Decylbenzene
DccylL)'clupcIlLalJt:
1-Decyne
Diacetyl
Diacetyl peroxide
Dibenzoylmethane
Dibenzoyl peroxide
Dibenzyl sulfone
1,2-Dibromobutane
1,3-Dibromobutane
1,4-Dibromobutane
2,3-Dibromobutane
1,2-Dibromocycloheptane
1,2-Dibromocyclohexane
1,2-Dibromocyclooctane
1,2-Dibromocyclopentane
1,2-Dibromo-1,2-dichloroethane
1,2-Dibromoethane
1,2·Dibromoheptane
2,3-Dibromo-2-methylbutane
1,2-Dibromo·2-methylpropane
C12F lO
C lOH 20O
ClOH1S
ClOH1S
C lOH 20O
Cl0lh2
C lOH 1S0 4
ClOHzzOz
ClOH19N
ClOHZZS
C lO H 2(J02
C lOH 22O
ClOH 20
C lOH16
C lOH 16
C lOH 2ZO
C16H26
ClsH3{)
ClOH 1S
C4H 60 2
~H604
ClsHlZ0 Z
C 14H lOO4
C14H1402S
C4H II Br 2
C4HIIHr2
C4HSBrz
~HsBr2
C7H12Br2
4 H lOBrz
CSH14Br2
CsHsBr2
C2HzB r 2Ch
C2H 4Br2
C7H14Br2
CsHloBrz
C4HsBrz
143-10-2
334-48-5
112-30-1
872-05-9
61827-88-1
2807-10-5
112-30-1
104-72-3
Cyc1ic02
953
919,920
993
1037
Acids
947
911
847
Alcohols
n-Alkenes
Alkynes
Alkynes
Alcohols
Aroma to 1
861
861
911
867
1795-21-7
Cycllc02
894
764-93-2
431-03-8
110-22-5
120-46-7
94-36-0
620-32-6
533-98-2
Alkynes
Ketones
Peroxide
Ketones
Peroxide
Sulfones
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Bromide
Mixed
Bromide
Bromide
Bromide
Bromide
859,860
942
978
lU7~U-2
110-52-1
5408-86-6
29974-68-3
5401-62-7
29974-69-4
10230-26-9
683-68-1
lO6-93-4
42474-21-5
594-51-4
594-34-3
945
978
1054
1088
1089
1089
1089
1091
1091
1091
1091
1099
1088
1089
1089,1090
1089
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
1,2~Dibromopropane
1,3~Dibromopropane
1,2.Dihromotetra:tluoroethane
Dibutanoyl peroxide
Di -n -butylamine
Di -n -butyJdiazene
Di -iprl-hlltyldiazene
Di -lett -butyldiazene N -oxide (E)
Di -n -butyl disulfide
Di·n -butyl ether
Di -sec -bu~l ether
Di -teTt -butyl ether
Di -n -butyl ketone
Di -tert -butyl ketone
Di -teTt -butyl peroxide
Di -n -butyl sulfate
Di -n -butyl sulfide
Di -lett -butyl sulfide
m-tl-hutyl ,"ulfite
Di -teTt -butyl sulfone
Di -n -butyl sulfone
N,N '-(Di -tert -butyl)urea
Dibutyryl peroxide
DichJoroacetic acid
Dichloroacetyl chloride
1,2-Dichlorobenzene
1,3-Dichlorobenzene
1,4-Dichlorobenzene
2,3-Dichloro-1,4-benzenediol
2,5-Dichloro-l,4-benzenediol
2,6-Dichloro-1,4-benzenediol
2,2' -Dichlorobiphenyl
4,4' -Dichlorobiphenyl
1,1-Dichloroethane
1.2-Dichloroethane
1,1-Dichloroethylene
1,2-DichJoroethyJene (E)
1,2-Dichloroethylene (Z)
1.2-Dichloropropane
1,3-Dichloropropane
2,2-Dichloropropane
1,3-Dichloro-2-propanol
2",3-Dichloro-1-propanoJ
2,5-DichJorostyrene
1,2-Dichlorotetrafluoroethane
3,3-Dichloro-l,1,1-trifluoropropane
1,4-Dicyanatobenzene
1,4-Dicyanobenzene
1,4-Dicyanobenzene di-N -oxide
Dicyc}opentylmethane
Di -n -decyl disulfide
1,1-Diethoxyethane
1,2-Diethoxyethane
Diethoxymethane
1,3-Diethoxypropane
2,2-Diethoxypropane
Diethylamine
1,2-Diethylbenzene
1,3-DiethyJbenzene
1,4-Diethylbenzene
3,5-DiethyJbenzoic acid
DiethyJ butanedioate
2,2-Diethyl-l,4-butanedioic acid
meso-2,3-Diethyl-1,4-butanedioic acid
racemic-2,3-Diethyl-l,4-butanedioic acid
Diethyl carbonate
56. Name and Formula Index Formula
C3 lL;Br2
C3lL;Br2
C,Br,F",
<4IH140 4
CKH 19N
CsHlSN2
CIIH 1 IIN2
CKHlSN20
CKHu~S2
CKH11I0
CSH 180
<4IH18O
~H180
~H180
<4IH 180 2
<4IH1 1I04S
CsHJsS
<4IH 111S
CIIH1IIO.1S
C8H 180 2S
C8H 180 2S
~H20N20
CIIHI.lO",
CzHzCh0 2
CzHChO
Q,H4Ch
Q,H4 Ch
Q,H4Ch
Q,H4ChOz
Q,H4 Ch02
Q,H4 Ch02
C12HsCh
C1zHgCh
CZH4Clz
C,ILCh
C2H zClz
C2H zClz
CZH2Ch
C~HIiCh
C3H6 C1 z
C3H6 Ch
C3HnClzO
C3H6ChO
CIIlL;Ch
C2ChF4
C3H 3ClzF3
CIIH 4Nz0 2
CiH4Nz
CS~N20Z
Cu H2{)
C:ZOH42S2
Q,H 140 2
Q,H140 2
CsH 120 2
C,HlI;Ol
C7H16O Z
C4H ll N
CJO H14
ClOH14
ClOH14
CU H 140 Z
CSH 140 4
CsH140 4
CSH 140 4
CSH 140 4
Cs H lO03
1113
Continued
CAS Registry No.
78-75-1
109-64-8
124-73-2
2697-95-2
111-92-2
2159-75-3
927-83-3
87339-11-5
629-45-8
142-96-1
6863-58-7
6163-66-2
502-56-7
815-24-7
110-05-4
625-22-9
544-40-1
107-47-1
626-85-7
1886-75-5
598-04-9
5336-24-3
2697-95-2
79-43-6
79-36-7
95-50-1
541-73-1
106-46-7
608-44-6
824-69-1
20103-10-0
13029-08-8
2050-68-2
75-34-3
107-{)6-2
75-35-4
156-59-2
156-60-5
78-87-5
142-28-9
594-20-7
96-23-1
616-23-9
1123-84-8
76-14-2
460-69-5
3729-34-8
623-26-7
3729-34-8
2619-34-3
10496-18-1
105-57-7
629-14-1
462-95-3
345Q-R3-4
126-84-1
109-89-7
135-{)1-3
141-93-5
105-05-5
3854-90-5
123-25-1
5692-97-7
35392-80-4
35392-77-9
105-58-8
Family
Bromide
Bromide
Mixed
Peroxide
Amines
Diazene
Diazene
Nitroso
Disulfides
Ethers
Ethers
Ethers
Ketones
Ketones
Peroxide
Sulfates
Sulfides
Sulfides
Sulfite!':
Sulfones
Sulfones
Ureas
Peroxide
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Mixed
Nitroso
NitriJes
Nitroso
Cyclic03
Oi!':lIlfidp.s
Ethers
Ethers
Ethers
Fthers
Ethers
Amines
AromalOl
AromatOl
AromatOl
Acids
Esters
Acids
Acids
Acids
Carbonates
Page
1088
1089
1099
978
986
999
qq9
1022
1048
927
928
929
939,940
941
978
1055
1044,1045
1044
1055
1051
1052
1013
Q78
1080
1084
1074
1074
1074
1077
1077
1077
1075
1075
1069
101l8
1071
1071
1071
106R
1069
1069
1077
1077
1075
1099
1099
1022
997
1022
907
1049
930
930
930
931
931
985
870
871
871
961
974,975
955
954
954,955
982
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMAlSKI AND E. D. HEARING
1114
TABLE
Name
cis -1,2-Diethylcyclopropane
trans ·1,2-Diethylcyclopropane
Diethyldiazene
Diethyl disulfide
N,N' -Diethyl-N,N' -diphenylurea
Diethylene glycol
DiethyJ e~hanedjoate
Diethyl" ether
Diethyl ketone
Diethyl malonate
Diethylnitramine
DiethyJ oxalate
3,3-Diethylpentane
Diethy) peroxide
Diethy\ phthalate
Diethyl o-phthalate
DiethyJ 1,2-phthalate
Diethy) propanedioate
Diethyl succinate
2,2-Diethylsuccinic acid
meso-2,3-Diethylsuccinic acid
racemic-2,3·Diethylsuccinic acid
56. Name and Fonnu]a Index - Continued
Formula
C7 H14
01H14
C4HlON2
C4H lOSz
C17H20N2O
C4H lOO3
C;HlOO4
C~Hl\lO
C5 H JOO
C7 H 120 4
C4H lON20 2
~HlOP4
~H2()
C4H1002
C12H1404
C12H1404,
C12H 1404
C7 H12b 4
CII H 140 4
C8 H 1404
Cg H 140 4
CS H14 0 4
CAS Registry No.
1192-18-3
822-50-4
821-14-7
110-81-6
85-98-3
111-46-6
95-92-1
60-29-7
96-22-0
105-53-3
7119-92-8
95-92-1
1067-20-5
628-37-5
84-66-2
84-66-2
84-66-2
105-53-3
123-25-1
5692-97-7
35392-80-4
35392-77-9
Family
CycJic03
Cyclic03
Dhlzene
Disulfides
Ureas
Ethers
Esters
Ethers
Ketones
Esters
Nitramines
Esters
q-Alkanes
Peroxide
Esters
Esters
Esters
Esters
Esters
Acids
Acids
Acids
Page
903
903
998
1048
1013
932
974
926
939
974
1\)34
974
845
978
(}11
977
977
974
974,975
955
954
954,955
2.2-Dic;thyhiucdnk ilohydJ ide
Csll{203
2&4{)....69-9
Allhydd\lc:l
965
Diethyl sulfate
Diethyl sulfide
Diethyl sulfite
Diethyl sulfone
Diethyl sulfoxide
Diethanoyl peroxide
N,N -Diethylurea
1.2-Difluorobenzene
l,3-Dit1uorobenzene
l,4-Dit1uorobenzene
2,2' -Difluorobiphenyl
4,4' -Difluorobiphenyl
1,1-Difluoroethane
1,1-Difluoroethylene
1,2-Difluorotetrachloroethane
Di -n -bexyl disulfide
DI -n -hexyt sulfide
C4 H lOO4S
C."HlOS
64-67-5
352-93-2
623-81-4
597-35-3
70-29-1
110-22-5
634-95-7
367-11-3
372-18-9
540--36-3
388-82-9
398-23-2
75-37-6
75-38-7
76-12-0
10496-15-8
lOSS
1041,1042
1055
1051
1049
978
1012
1061
1061
1061
1061
1061,1062
1059
1059,1060
1100
1049
C 12 H 26S
6294-31-1
Dihyrofuran-2,5~dione
~H403
2,3-Dihydrothiophene
2,5·Dihydrothiophene
2,3-Dihydroxynaphthalene
1,2-Diiodobenzene
1,3-Diiodobenzene
1,4-Diiodobenzene
1,2-Diiodobutane
1,3-DHodocyciobutane(cis (trans )
1,3-Diiodocyclobutane (Z)
1,3-Diiodocyclobutane (E)
1.2-Diiodoethane
1,2·Diiodoethylene (E)
1,2-Diiodoethylcne (Z)
1,2-Diiodopropane
Diisobutylamine
Diisobutyl sulfide
Diisobutyl sulfone
Diisopenty\ sulfide
DiisopropyJamine
Diisopropyldiazene
Diisopropyl ether
Diisopropyl ketone
Diisopropy\ sulfide
1,2~Dimethoxybenzene
1,1·Dimethoxyethane
C4 H6 S
C4 H6 S
CW HS02
Ct-,H.h
C,H4Iz
Ct-,H4 12
C4H/lI2
C4HoI2
CwHZ2S
G,H 15N
108-30-5
1120-59-8
1708-32-3
92-44-4
615-42-9
626-00-6
624-38-4
53161-72-1
not available
4934-57-0
4943-56-9
624-73-7
590-27-2
590-26-1
598-29-8
110-96-3
592-65-4
10495-45-1
544-02-5
108-18-9
Sulfates
Sulfides
Sulfites
Sulfones
Sulfoxides
Peroxide
Ureas
FCuoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Mixed
Disulfides
Sulfiut!s
Anhydrides
CyclCHS
CycICHS
Alcohols
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Amines
Sulfides
Sulfones
Sulfides
Amines
CoH14N2
38B0-49-7
Diazt;;uc
999
CnH 140
108-20-3
565-80-0
625-80-9
91-16-7
25154-53-4
Ethers
Ketones
Sulfides
Ethers
Ethers
928
941
1043
934
930
~H1003S
C4H lIlO2 S
C4H lOOS
C4 H6 0 4
CSH 12NzO
C,H4 F2
Cn H4FZ
CuH4Fz
C1zH"Fz
C1zH"Fz
CZH 4F z
C2H2F z
C2CI4F2
C12Hz1,sz
C~12
C4HaI2
C2H4h
C2H212
CZH21z
C3 H6I2
C/lHJ9N
CsHJsS
CSH JS0 2 S
C7H14 O
C,H 14S
CSHlOO2
C4 Hw0 2
1045,1046
964
1058
1058
925
1096
m96
1096
1094
1096
1093
1094
1094
1093
986
1044
1052
1044
986
J. PhYIJ. Chern. Aef. Data, Vol. 22, NQ. 4,1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 56. Name and Formula Index Name
Dimethoxymethane
2,2-Dirnethoxypropane
N,N -Dimethylacetamide
Dimethylamine
N,N -Dimethyl3;~i~ine
1,2-Dirnethylbenzene
1,3-Dimethylbenzene
1,4-Dimethylbenzene
2,3-Dimethyl benzoic acid
2,4-Dimethyl benzoic acid
2,5-Dimethyl benzoic acid
2,6-Dimethyl benzoic acid
3,4-Dimethyl benzoic acid
3,S-Dimethyl benzoic acid
Irans -2,3-Dimethylbicyclo[2.2.1]heptane
7,7-Dimethylbicyclo[2.2.11heptane
4,4' -Dimethylbiphenyl
2,3-Dimethyl-t,3-butadiene
2,2-Dimethylbutane
2,3-Dimethylbutane
2,2-Dimethyl-l,4-butanedioic acid
meso-2,3-Dimethyl-l,4-butanedioic acid
racemic-2,3-Dimethyl-l,4-butanedioic acid
2,3-Dimethyl-2-butanethiol
3,3-Dimethyl-2-butanone
2,3-Dimethyl-I-butene
2,3-Dirnethyl-2-butene
3,3-Dimethyl-1-butene
Dimethyl (Z)-2-butenedioate
3,3·Dimethyl-1-butyne
1,I-Dimethylcyclohexane
trans -1,2-Dimethylcyciohexane
trans -1 ,3-Dimethylcyclohexane
trans -1 ,4-Dimethylcyclohexane
1,1-Dimethylcyclopentane
cis -1,2-Dimethylcyclopentane
trans -1,2-Dimethylcyclopentane
trans -1 ,3-Dimethylcyclopentane
Dimethyldiazene
2,5-Dimethyldiphenylmethane
N,N' -Dimethyl-N,N' -diphenylurea
Dimethyl disulfide
N,N -Dimethylethanarnide
Dimethyl ethanedioate
Dimethyl ether
N,N .Dimethylformamide
2,6-Dimethyl-4-heptanone
2,2-Dimethylhexane
2,3-Dimethylhexane
2,4-Dimethylhexane
2,5-Dimethyl hexane
3,3-Dimethylhexane
3,4-Dimethylhexane
cis -2,2-Dimethyl-3-hexene
trans -2,2-Dimethyl-3-hexene
cis -2,5-Dimethyl-3-hexene
trans-2,5-DimethyJ-3-hexene
1,1-Dimethylhydrazine
1,2-Dimethylhydrazine
Dimethyl isophthaIate
Dimethyl ketone
Dimethyl maleate
N,N -Dimethylmethanamide
1,2-Dimethylnaphthalene
1,3-Dimethylnaphthalene
1,4-Dimethylnaphthalene
Formula
C3Hs02
CSH 120 Z
C4H 9 NO
C2H 7N
CsHuN
C#lO
CsHlO
CsHIO
CgHlOO Z
CgHlOOZ
CgH lOO 2
CgHlOOZ
CgHlOOZ
~HlOOZ
CgH16
~H16
C14H 14
CHlO
Ct,H 14
Ct,HJ4
c,R JOO4
Ct,HlOO 4
Ct,H lOO 4
CHl4S
CHIZO
C,H 1Z
C,H 1Z
C,H 12
C,Hs04
C,H 1O
CsH16
CgH16
CsH16
CSHJ6
C7H 14
C7H 14
C7 H14
C7 H 14
C2H6N2
C1sH J6
ClsHl~20
CzHnS2
C4H 9 NO
C4Ha04
CzHaO
C3 H 7NO
CgHlsO
CSHlS
CsHJS
CSH1S
CsHls
CgHlS
CSHll!
CsH16
CSH16
CSH Hi
CsHlli
CzHsNz
CzHgNz
ClOH lOO4
C3H6 O
C,HS 0 4
C3H 7NO
C12H 12
C12H 1Z
C1zH 12
1115
Continued
CAS Registry No.
109-87-5
77-76-9
127-19-5
124-40-3
121-69-7
95-47-6
108-38-3
106-42-3
603-79-2
611-01-8
610-72-0
632-46-2
619-04-5
499-06-9
20558-16-1
2034-53-9
613-33-2
513-81-5
75-83-2
79-29-8
597-43-3
608-40-2
608-39-9
1639-01-6
75-97-8
563-78-0
563-79-1
558-37-2
624-48-6
693-02-7
590-66-9
6876-23-9
2207-03-6
2207-04-7
1638-26-2
1192-18-3
822-50-4
1759-58-6
503-28-6
13540-50-6
611-92-7
624-92-0
127-19-5
553-90-2
115-10-6
68-12-2
108-83-8
590-73-8
584-94-1
589-43-5
592-13-2
563-16-6
583-48-2
690-92-6
690-93-7
10557-44-5
692-70-6
57-14-7
540-73-8
1459-93-4
67-64-1
624-48-6
68-12-2
573-98-8
575-41-7
571-58-4
Family
Ethers
Ethers
Amides
Amines
Arnines
AromatOI
AromatOl
AromatOl
Acids
Acids
Acids
Acids
Acids
Acids
Cyclic03
Cyclic03
Aromat02
s-Alkenes
q-Alkanes
l-Alkanes
Acids
Acids
Acids
Thiols
Ketones
s-Alkenes
s-Alkenes
s-Alkenes
Esters
Alkynes
Cyclic02
Cyclic02
Cyclic02
Cyclic02
Cyclic01
CyclicOl
CyclicOl
Cyclic01
Diazene
Aromat02
Ureas
Disulfides
Amides
Esters
Ethers
Amides
Ketones
q-Alkanes
I-Alkanes
I-Alkanes
I-Alkanes
q-Alkanes
I-Alkanes
s-Alkenes
s-Alkenes
s-Alkenes
s-Alkenes
Hydrazines
Hydrazines
Esters
Ketones
Esters
Amides
Aromat02
Aromat02
Aromat02
Page
929
930
1010
985
990
863
863
863,864
957
957,958
958
958
958
958,959
906
906
879
858
842
841
954
954
954.955
1040
941
855
855
856
974
862
897
897
897
897
892
892
892
892
998
875
1013
1048
1010
974
926
1008
942
843
841
840
840
843
841
854,855
855
856
857
997
998
976,977
938
974
1008
881
882
882
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMALSKI AND E. D. HEARING
1116
TABLE 56. Name and Formula Index Name
1,5-Dimethylnaphthalene
1,6-Dimethylnaphthalene
1,7-Dimethylnaphthalene
1,8-Dimethylnaphthalene
2,3-Dimethylnaphthalene
2,6-Dimethylnaphthalene
2,7-Dimethylnaphthalene
Dimethylnitramine
Dimethylnitrosoamine
2,7-Dimethyloctane
Dimethyl oxalate
3,3-Dimethylpenta-l,4-diyne
2,2-Dimethylpentane
2,3-Dimethylpentane
2,4-Dimcthylpcntanc
3,3-Dimethylpentane
2,2-Dimethyl-3-pentanone
2,4-Dimethyl-3-pentanone
2,4-Dimt;thyl-1-pt;lllt;ut;
2,4-Dimethyl-2-pentene
cis -4,4-Dimethyl-2-pentene
trans -4,4-Dimethyl-2-pentene
Dimethylperoxlde
2,3-Dimethylphenol
2,4-Dimethylphenol
2,5-Dimethylphenol
2,6-Dimethylphenol
3,4-Dimethylphenol
3,5-Dimethylphenol
Dimethyl phthalate
Dimethyl m-phthalate
Dimethyl o-phthalate
Dimethyl p-phthalate
Dimethyl 1,2-phthalate
Dimethyl 1,3-phthalate
Dimethyl l,4-phthalate
2,2-Dimethylpropanamide
N,N -Dimethylpropanamide
2,2-Dimethylpropane
2,2-Dimethylpropane-1,3-dinitrile
2,2-Dimethyl-1-propanethiol
2,2-Dimethylpropanenitrile
2,2-Dimethylpropanoic acid
2,2-Dimethylpropanoic anhydride
N,N -Dimethylpropionamide
2,2-Dimethylpropyl ethanoate
2,3-Dimethylpyridine
2,4-Dimethylpyridine
2,5-Dimethylpyridine
2,6-Dimethylpyridine
3,4-Dimethylpyridine
3,5-Dimethylpyridine
2,5-Dimethylpyrrole
(cis-3, 7a-H)-(cis -5, 7a-H)-3,5-Dimethyl-pyrrolizidine
2,2-Dimethylsuccinic acid
2,2-Dimethylsuccinic anhydride
meso-2,3-Dimethylsuccinic acid
racemic-2,3-Dimethylsuccinic acid
Dimethyl sulfate
Dimethyl sulfide
Dimethyl sulfite
Dimethyl sulfone
Dimethyl sulfoxide
Dimethyl terephthalate
N,N -Dimethylurea
1,2' -Dinaphthylmethane
Formula
C 12H 12
C 12H 12
C 12H 12
C 12H 12
C J2H 12
C 12H 12
C12H 12
C2H 6N 20 2
C2lL;N2O
ClOH22
C4lL;04
C7H S
C7H 16
C7H 16
C7H 16
C7H 16
C,H14O
C,H14O
C,H14
C,H14
C7H 14
C7Hl~
Continued
CAS Registry No.
571-61-9
575-43-9
575-37-1
569-41-5
581-40-8
581-42-0
582-16-1
4164-28-7
62-75-9
1072-16-8
553-90-2
62496-43-9
590-35-2
565-59-3
Family
Aromat02
Aromat02
Aromat02
Aromat02
Aromat02
Aromat02
Aromat02
Nitramines
Nitroso
t-A1kanes
Esters
A1kynes
q-A1kanes
I-Alkanes
Page
882
882
882
883
883
883
883
1033
1021
842
974
862
842,843
841
108-08-7
I-Alkanes
840
562-49-2
564-04-5
565-80-0
q-A1kanes
Ketones
Ketones
5-Alkenell
s-A1kenes
s-A1kenes
s-A1kenes
Peroxide
Alcohols
Alcohols
Alcohols
Alcohols
Alcohols
Alcohols
Esters
Esters
Esters
Esters
Esters
Esters
Esters
Amides
Amides
q-A1kanes
Nitriles
Thiols
Nitrites
Acids
Anhydrides
Amides
Esters
CyciCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
Acids
Anhydrides
Acids
Acids
Sulfates
Sulfides
Sulfites
Sulfones
Sulfoxides
Esters
Ureas
Cyclic03
843
941
941
2213-32-3
625-65-0
762-63-0
690-08-4
C2Ii602,
69<H>2-8
CsHJOO
CsHJOO
CsHJOO
CsHJOO
CSHlOO
CSHlOO
ClOH JOO 4
C lo H lOO 4
C loH lOO 4
C lOH lOO 4
ClOH 1OO 4
ClOH lOO 4
C lOH lOO 4
CsHllNO
CsHuNO
CsH12
CslL;N2
CSH12S
CsH 9N
CSHlOO2
CloHlS03
CSHllNO
CiH1202
C,H9N
C,H9N
C7H 9N
C7H9N
C,H9N
C7H9 N
CiH 9 N
ClH17N
CiH lOO4
CiHs03
CiH lOO4
CiH w04
C2lL;04S
C2lL;S
C2H 6 0 3S
C2lL;02S
C2lL;OS
C lOH w0 4
C3HsN2O
C21 H 16
526-75-0
105-67-9
95-87-4
576-26-1
95-65-8
108-68-9
131-11-3
1459-93-4
131-11-3
120-61-6
131-11-3
1459-93-4
120-61-6
754-10-9
758-96-3
463-82-1
7321-55-3
1679-08-9
630-18+2
75-98-9
1538-75-6
758-96-3
540-88-5
583-61-9
108-47-4
589-93-5
108-48-5
583-58-4
591-22-0
625-84-3
56160-71-5
597-43-3
17347-61-4
608-40-2
608-39-9
77-78-1
75-18-3
616-42-2
67-71-0
67-68-5
120-61-6
598-94-7
611-48-3
8.5.5
855
856
856
978
922
922
923
923
923
923
976
976,977
976
977
976
976,977
977
1007
1009
842
996
1040
995
95U
964
1009
970
1004
1005
1005
1005
1005
1005
1002
1006
954
964,965
954
954,955
1055
1041
1055
1050
1049
977
1011
909
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
2,3-Dinitroaniline
2,4-Dinitroaniline
2,5-Dinitroaniline
2,6-Dinitroaniline
3,4-Dinitroaniline
3,5-Dinitroan'iline
1.2-Dinitrobenzene
1,3-Dinitrobenzene
1,4-Dinitrobenzene
1,4-Dinitrobutane
1,1-Dinitroethane
1,2-Dinitroethane
Dinitromethane
1,1-Dinitropentane
2,4-Dinitrophenol
2,6-Dinitrophenol
1,1-Dinitropropane
1,3-Dinitropropane
2,2-Dinitropropane
1,5-Dinitrosopentamethylenetetramine
3,7-Dinitroso-1,3,S,7-tetraaza-bicyclo[3.3.1]nonane
2,4-Dinitrotoluene
2,6-Dinitrotoluene
3,5-Dioxaheptane
1,3-Dioxane
l,4-Dioxane
1,3-Dioxepane
1,3-Dloxolane
1,3-Dioxolan-2-one
Di -n -pentyl disulfide
Di -n -pentyl ketone
Di -n -pentyl sulfide
Diphenylacetylene
trans ,trans-1,4-Diphenyl-l,3-butadiene
meso-2,3-DiphenyJbutanedioic acid
racemic-2,3-Diphenylbutandedioic acid
Diphenyl carbonate
cis·Dlphcnylcyclopropane
trans -Diphenylcyclopropane
Diphcuyl lIikc:;tUllC
Diphenyl disulfide
Diphenyl disulfone
1,I-Diphenyldodecane
1,1-Diplumylc:;llu:lllc
1,2-Diphenylethane
Diphenylethanedione
Diphenyl ether
1,1-Diphenylethylene
1,2-Diphenylhydrazine
Diphenyl ketone
Diphenylmethane
Diphcnyl oxide
1,3-Diphenyl-1 ,3-propanedione
meso-2,3-Diphenylsuccinic acid
racemic-2,3-Diphenylsuccinic acid
Diphcnyl sulfide
DiphenyJ sulfone
Diphenyl sulfoxide
N,N -Diphenylurea
N,N' -Diphenylurea
DipropanoyJ peroxide
Dipropionyl peroxide
Di-n -propylamine
Di-n -propyldiazene
Di-n -propyldiazene N -oxide (E)
Di-n -propyl disulfide
56. Name and Formula Index
Formula
C;HsN 304
C;HsN304
C;HsN30 4
C;HsN304
C;HsN304
Ci HsN3 0 4
C;H..N2O"
4~N20"
C;H..N20 4
C"HsN2O"
C2H..N 204"
~~N204
CH2 N 2 0 4
CsH lON 20 4
C;H..N 2OS
C,H..N2OS
C3H 6N20 4
C3H 6N20 4
C3H 6N 20 4
CSHlON602
CsHION602
C7 H 6N20 4
C7 H 6 N 2 0 4
CsH'202
C4H s0 2
CHS 02
CS H100Z
C3 H 60 2
C3H403
CW H ZZ S2
Cl l Hz20
C lOH22S
C14 H lO
C 16H 14
C16H1404
CHiH1404
C13HIOO3
C15H'4
C1s H 14
C14HwOz
C12H1OSZ
C12H1004S2
C24H34
C14H14
C14H 14
C 14H lOO 2
C12H lOO
C I4H 12
C I2H 12N2
C13H100
C13H 12
C12H lOO
C1sH120 2
C16H1404
C'6H140 4
CJ2HlOS
C12H lOO2S
C12H lOOS
C13H'2N20
C13 H t:z N zO
CuH lOO4
CiH lOO4
CiHlSN
CiH14N2
CiH14N2O
C;H14S2
1117
Continued
CAS Registry No.
602-03-9
97-D2-9
619-18-1
606-22-4
610-41-3
618-87-1
528-29-0
99-65-0
100-25-4
4286-49-1
600-40-8
7570-26-5
625-76-3
3759-56-6
51-28-5
573-56-8
601-76-3
6125-21-9
595-49-3
101-25-7
101-25-7
121-14-2
606-20-2
462-95-3
505-22-6
123-91-1
505-65-7
646-06-0
96-49-1
112-51-6
927-49-1
872-10-6
501-65-5
538-81-8
1225-13-4
41915-64-4
102-D9-D
1138-48-3
1138-47-2
134-81-6
882-33-7
10409-D6-0
1603-53-8
612-00-0
103-29-7
134-81-6
101-84-8
530-48-3
122-66-7
119-61-9
101-81-5
101-84-8
120-46-7
1225-13-4
7584-72-7
139-66-2
127-63-9
945-51-7
603-54-3
102-07-8
3248-28-0
3248-28-0
142-84-7
821-67-0
87339-10-4
629-19-6
Family
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Ni[ros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitroso
Nitroso
Nitros
Nitros
Ethers
Ethers
Ethers
Ethers
Ethers
Carbonates
Disulfides
Ketones
Sulfides
Aromat02
Cyclic03
Acids
Acids
Carbonates
Cyclic03
Cyclic03
Ketones
Disulfides
Sulfones
Aromat02
Aromat02
Aromat02
Ketones
Ethers
Aromat02
Hydrazines
Ketones
Aromat02
Ethers
Ketones
Acids
Acids
Sulfides
Sulfones
Sulfoxides
Ureas
Ureas
Peroxide
Peroxide
Amines
Diazene
Nitroso
Disulfides
Page
1029
1029
1029
1030
1030
1030
1025
1025
1025
1024,1025
1024
lU24
1022
1024
1028
1028
1024
1024
1025
1022
1022
1027
1027
93U
933
934
934
933
982
1048
940
1045
877
908
963
963
982
908
908
945
1049
1054
875
'67:>
876
945
935
875,876
998
944
875
935
945
963
963
1047
1054
1050
1013
1013
978
978
985
998
1022
1048
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1118
TABLE 56. Name and Formula Index - Continued
Name
Di-n -propyl ether
Di-n -propyl sulfate
Di-n -propyl sulfide
Di-n -propyl sulfite
Di-n -propyl sulfone
Di-n -propyl sulfoxide
Di-(I,I,3,3-tetramethylbutyl)diazene
Divinyl ether
Divinyl sulfone·
3,9-Dodecadiyne
5,7-Dodecadiyne
Dodecafluorocyclohexane
Dodecane
Dodecanedioic acid
Dodecanoic acid
Dodecanol
n-Dodecyl alcohol
Dodecylbenzene
Dodecylcyclohexane
Dotriacontane
Formula
CAS Registry- No.
~H140
~H1404S
~H14S
C;H 140 3S
111-43-3
598-05"'()
111-47-7
C,H 14O ZS
C,H14OS
C16H 34N Z
C4H6O
C4 H6OZS
C12H 1S
C12H 1S
~FIZ
C12H 26
ClzHzz04
ClzH240Z
C12H 26O
C1zH 26O
C1sH 30
C1sH36
C3zHt.6
Family
Page
598-03-8
4253-91-2
39198-34-{)
109-93-3
77-77-0
61827-89-2
1120-29-2
355-68-0
112-40-3
693-23-2
143...()7-7
112-53-8
112-53-8
123...()1-3
1795-17-1
544-85-4
Ethers
Sulfates
Sulfides
Sulfites
Sulfones
Sulfoxides
Diazene
Ethers
Sulfones
Alkynes
Alkynes
Fluoride
n-Alkanes
Acids
Acids
Alcohols
Alcohols
AromatOI
Cyclic02
n-Alkanes
1052
1049,1050
999
929
1050
862
862
1063
831,832
953
947
911,912
911,912
868
898
834
628-96-6
112-95-8
13373-97-2
506-30-9
629-96-9
629-96-9
629-08-3
111-14-8
149-32-6
75"'()7"'()
60-35-5
74-84-{)
107-22-2
107-15-3
144-62-7
107-21-1
540-63-6
75-05-8
75"'()8-1
64-19-7
108-24-7
64-17-5
109-93-3
3742-34-5
108-05-4
103-73-1
60-29-7
Nitrates
n-Alkanes
Thiols
Acids
Alcohols
Alcohols
Nitriles
Acids
Alcohols
Aldehyde
Amides
n-Alkanes
Aldehyde
Amines
Acids
Alcohols
Thiols
Nitrites
Thiols
Acids
Anhydrides
Alcohols
Ethers
Cyclic02
Esters
Ethers
Ethers
1032
833
1037
949,950
914
914
993
946
919
935
1006
830
935
983,984
951
917
1037,1038
992
1035
945
964
909
929
895
971
934
926
623-98-3
926
1055
1043
1055
E
EGDN
Eicosane
1-Eicosanethiol
Eicosanoic acid
Eicosanol
n -Eicosanyl alcohol
Enanthonitrile
Enanthylic acid
EIylhritol
Ethanal
Ethanamide
Ethane
Ethanedial
1,2-Ethanediamine
Ethanedioic acid
1,2-Ethanediol
1,2-Ethanedithio)
Ethanenitrile
Ethanethiol
Fthannir. add
Ethanoic anhydride
Ethanol
Ethenoxyethene
Ethenylcyclopentane
Ethenyl ethanoate
Ethoxybenzene
Ethoxyethane
2-Ethoxyethanol
Ethoxyethene
Ethoxypropane
N -Ethylacetamide
Ethyl acctate
Ethyl alcohol
Ethyl amine
N -Ethylaniline
Ethylbenzene
Ethyl benzoate
4-Ethylbenzophenone
Ethylbutanedioic acid
2-Elhyl-1-bult:Ut:
Ethyl (E)-2-butenoate
Ethyl trans-2-butenoate
Ethyl tert -butyl ketone
CZ~NZ06
Czo~z
CZoH42S
C20~OZ
CZOH 4ZO
C20~20
C7H 13N
C7H 14O z
CH lOO4
CzH40
C2HSNO
C2H 6
CZH20 Z
CzHsN2
CZH Z0 4
C,H"O,
CzH(;8z
C2H3N
Cz~S
GfL02
C~03
CZH 60
CH60
C7H12
C4~02
CSHIOO
C4H lOO
C..H1OO Z
ClIsO
CsH120
C4H 9 NO
c.HaOz
Cz~O
CZH 7N
CsHuN
CSHIO
4 H lOO Z
C1s H 14O
C,H W0 4
4H12
C,HlOOZ
C,HlOOZ
C7H 14O
110-80-5
Ethers:
931
109-92-2
628-32-0
625-50-3
Ethers
Ethers
Amides
929
928
1008
968,969
141-78-·6
Esters
64-17-5
75-04-7
103-69-5
100-41-4
93-89-0
18220-90-1
636-48-6
Alcohols
Amines
Amines
AromatOl
Esters
Ketones
Acids
909
982
990
866
976
944
955
760-21-4
s-Alkcnc15
852,853
623-70-1
623-70-1
564-04-5
Esters
Esters
Ketones
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
972
972
941
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
Ethyl 4-chlorobutanoate
Ethyl 2-chloropropanoate
Ethyl(,)lclobutane
Ethyl(,)lclohexane
1-Ethylcyclohexene
Ethyl(,)lclopentane
1-Ethylcyclopentene
Ethyl 2,3-dichloropropanoate
2-Ethyl-1,4-dimethylbenzene
2-Ethyl-1,3-dimethylbenzene
3-Ethyl-l,2-dimethylbenzene
4-ethyl-1,2-dimethylbenzene
4-Ethyl-l,3-dimethylbenzene
5-Ethyl-1,3-dimethylbenzene
N' -Ethyl-N,N -diphenylurea
Ethylene
Ethylene carbonate
Ethylenediamine
Bthylenedinitramine
Ethylene glycol
Ethylene glycol dinitrate
Ethyleneimine
Ethylene oxide
N -Ethylethanamide
Ethyl ethanoate
Ethyl formate
3-Ethylheptane
4-Ethylheptane
2-Ethylhexanal
3-Ethylhexane
2-Ethyl-l-heY~nnl
Ethyl hexyl sulfide
Ethylidenecyclohexane
Ethylidenecyclopentane
Ethyl isopropyl ketone
Ethyl methanoate
Ethyl 2-methylbutanoate
1-Ethyl-1-methylcyclopentane
cis -1-Ethyl-2-methylcyclopentane
trans -1-Ethyl-2-methylcyclopentane
cis -1-Ethyl-3-methyl(,)lclopentane
trans -1-Ethyl-3-methylcyc1opentane
2-Ethyl-3-methylnaphthalene
2-Ethyl-6-methyJnaphthalene
2-Ethyl-7-methylnaphthalene
3-Ethyl-2-methylpentane
3-Ethyl-3-methylpentane
Ethyl methyl sulfide
Ethyl methyl sulfite
Ethyl methyl sulfone
l-Ethylnaphthalene
2-Ethylnaphthalene
Ethyl nitrate
Ethyl nitrite
3-Ethyloctane
4-Ethyloctane
Ethyl-2,4-pentadienoate
3-Ethylpentane
Ethyl pentanoate
Ethyl clS-2-pentenoate
Ethyl/rons-2-pentenoate
Ethyl (E)-2-pentenoate
Ethyl Cifl -3-pentenoate
Ethyl trans-3-pentenoate
Ethyl (E)-3-pentenoate
Ethyl (Z)-2-pentenoate
56. Name and Formula Index Formula
C;H11 CIOz
CsH9 C1Oz
C;H12
CsH16
CSH14
C7H 14
C7H 12
CsHsCh02
ClOH14
ClOH14
ClOH14
ClOh14
ClOH14
ClOH14
C1sH 16N2O
CzRt
C3Rt03
CzHsN 2
Czltr.N.. O ..
C ZH60 2
CzRtNZ0 6
CzHsN
CzH..O
C4H 9NO
C4Hs02
C3Jt,02
C)H2()
~H20
CsHl(,O
<:SHls
CH 1110
CsHu!S
CsH14
C7H12
CH120
C3lIt;Oz
C7H 140 2
CS HJ6
CsHI6
<:SHill
CSH16
CsH16
C13H 14
C13H14
C13 H 14
CsHls
CSHI H
C3 HsS
C3Hs03S
C3Hs02S
C12Hr.!
C12 H 12
C2HsN03
C 2HsN0 2
ClOHl l
ClOHzz
C7H lO OZ
C7Hui
Continued
CAS Registl)' No.
3153-36-4
535-13-7
4806-61-5
1678-91-7
1453-24-3
164~9-7
2146-38-5
6628-21-3
1758-88-9
2870-04-4
933-98-2
934-80-5
874-41-9
934-74-7
18168-01-9
74-85-1
96-49-1
107-15-3
26958-29-2
107-21-1
628-96-6
151-56-4
75-21-8
627-45-2
141-78-6
109-94-4
1586Q-80-4
2216-32-2
123-05-7
619-99-8
104-76-7
7309-44-6
1003-64-1
2146-37-4
565-69-5
109-94-4
7452-79-1
16747-50-5
930-89-2
930-90-5
2613-66-3
2613-65-2
31032-94-7
7372-86-3
17059-55-1
609-26-7
1067-08-9
624-89-5
10315-59-0
594-43-4
1127-76-0
939-27-5
625-58-1
109-95-5
58Rl-17-4
15869-86-0
13038-12-5
617-78-7
Family
Chloride
Chloride
CyclicOl
Cyclic02
Cyclic02
Cyclic01
Cyclic02
Chloride
AromatOl
AromatOl
Aromat01
Aromat01
Aromat01
AromatOl
Ureas
n-Alkenes
Carbonates
Amines
Nitramines
Alcohols
Nitrates
CyclCHN
Ethers
Amides
Esters
Esters
f-AI1cl7lnes.
I-Alkanes
Aldehyde
I-Alkanes
Alcohols
Sulfides
Cyclic02
Cyclic02
Ketones
Esters
Esters
Cyclic03
Cyclic03
Cyclic03
Cyclic03
Cyclic03
Aromat02
Aroinat02
Aromat02
I-Alkanes
q-AJkanes
Sulfides
Sulfites
Sulfones
Aromat02
Aromat02
Nitrates
Nitrites
l-AIIc:me!<i:
I-Alkanes
Esters
I-Alkanes
C7 H 14O l
53Q....R2-2
Esters
C7H 120 2
C7H 120 2
C7H 120 2
27805-84-1
24410-84-2
24410-84-2
27R29-70-5
3724-66-1
3724-66-1
27805-84-1
Esters
Esters
Esters
Eden<
Esters
Esters
Esters
C 7 H 120
2
C7H 120 2
C7H 120 2
C7H 120 2
1119
Page
1082
1081
891
897
899
892
896
1083
870
870
869
870
870
870
1013
846
982
983,984
1033
917
1032
1001
932
1008
968,969
968
839
839
937
839
915
1045
899
894,895
941
968
971
905,906
905
905
905
905
884
884
884
841
845
1041
1055
1050
RRO
880
1032
1031
839
839
973
838
970
972
972
972
972
972,973
972,973
972
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1120
TABLE
Name
Ethyl (Z)-3-pentenoate
Ethyl 4-pentenoate
Ethyl pentyl sulfide
Ethyl-3-pentynoate
Ethyl-4-pentynoate
2-Ethylphenol
3-Ethylphenol
4-Ethylphcnol
Ethyl phenyl ether
Ethyl phenyl ketone
Ethyl phenyl sulfide
Ethyl propanoate
3-Ethyl-I-propene sulfide
Ethyl propionate
Ethyl propyl ether
Ethyl propyl ketone
Ethyl propyl sulfide
Ethylsuccinic acid
Ethylurea
Ethyl valerate
Ethyl sec -valerate
Ethyl vinyl ether
Ethynylbenzene
56. Name and Formula'Index Formula
C7H 120 2
C7H 120 2
C7Hl($
C7H lOO 2
C7H lOO 2
CsH100
CsHwO
CHHIOO
CsHlOO
CJHlOO
Continued
CAS Registry No.
Family
Page
27829-70-5
1968-40-7
26158-99-6
52750-56-8
63093-41-4
90-00-6
620-17-7
123-07-9
103-73-1
93-55-0
622-38-8
105-37-3
5296-62-8
105-37-3
628-32-0
589-38-8
4110-50-3
636-48-6
625-52-5
539-82-2
7452-79-1
109-92-2
536-74-3
Esters
Esters
Sulfides
Esters
Esters
Alcohols
Alcohols
Alcohols
Ethers
Ketones
Sulfides
Esters
Sulfides
Esters
Ethers
Ketones
Sulfides
Acids
Ureas
Esters
Esters
Ethers
Aromat02
972
973
1043,1044
972
972
922
922
922
934
944
1047
970
1046
970
928
939
1042
955
1011
970
971
929
874,875
CHzO
CH3NO
CH20 2
C4H.04
CH.O
CSH.02
206-44-0
462-06-6
445-29-4
455-38-9
456-22-4
353-36-6
75-02-5
593-53-3
352-32-9
460-13-9
420-26-8
352-32-9
401-80-9
50-00-0
75-12-7
64-18-6
110-17-8
110-00-9
98-01-1
Aromat02
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Aldehyde
Amides
Acids
Acids
Ethers
Aldehyde
886
1060
1065
1065
1065
1058
1059
1058
1060,1061
1058
1058
1060,1061
1062
935
1006
945
951
933
938
CSH9N04
CSHlON203
CsHH04
CSH 603
CsH7N0 2
CsH 6N2
C3H H0 3
C3HsN309
C2H sNO z
C14H19N304
C4H HN20 3
CIlH14N203
C7H 14N203
C2H 20 2
56-86~0
56-85-9
110-94-1
108-55-4
1121-89-7
544-13-8
56-81-5
55-63-0
56-40-6
17922-87-1
556-50-3
3321-03-7
2325-17-9
107-22-2
Amino acids
Amino acids
Acids
Anhydrides
CyclCHNO
Nitriles
Alcohols
Nitrates
Amino acids
Amino acids
Amino acids
Amino acids
Amino acids
Aldehyde
1018
1018
952
964
1035
996
918
1033
1014
1021
1019
1020
1020
935
C2H 4N40 4
26958-29-2
Nitramines
1033
CHHIQ~
CsHlOO2
CsHlOS
CSHlOO2
CSH120
C,H 12O
CsH 12S
C,H lOO 4
C3 HSN2O
C7H 140Z
C7H 140 2
C4H HO
CHli6
F
Fluoranthrene
Fluorobenzene
2-Fluorobenzoic acid
3-Fluorobenzoic acid
4-Fluorobenzoic acid
Fluoroethane
Fluoroethylene
Fluoromethane
1-Fluoro-4-methylbenzene
1-Fluoropropane
2-Fluoropropane
p-F1uorotoluene
1-FI uoro-3-( trifluoromethyl)benzene
Formaldehyde
Formamide
Formic acid
Fumaric acid
Furan
Furfural
C16H w
C,!JsF
C7HsF02
C7HsF02
C7HSF02
CzHsF
CZH 3F
CH 3F
C7H7F
C3H7F
C3H7F
C7H7F
C7~F4
G
L-Glutamic acid
L-Glutamine
Glutaric acid
Glutaric anhydride
Glutarimide
Glutaronitrile
Glycerol
Glyceryl trinitrate
Glycine
Glycylalanylphenylalanine
Glycylglycine
Glycylphenylalanine
N -Glycyl-DL-valine
Glyoxal
H
Haleite
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1121
TAllLE 56. Name and l'<>rmula Inde< - Continued
Name
Formula
Heptadecane
Heptadecanoic a.cid
Heptadecanol
n-Hepladecyl alcohol
2,2.3,3,4,4,4-Heptafluoro-l-Dutanol
HeptaldehYde. ,
Heptanal
C17H36
Heptane
G,H1fo.
Heptanedioic a<:;id
1.Heptanetbiol
HeptancnitrjJe
Heptanoic acid
Heptanol
I-Heptene
dr-2-Hepte..
C~R1l04
Cn H M0 2
C17H36O
C1,H)(,O
C,H,F,O
C,H)40
G,H"O
C,f{,.s
C7H13N
C,Hu.Oz
C~Hl(.O
C,H14
C7H14
trans-2~Heptene
C,H14
cis-3-Heptene
C,HH
trans -3-Heptene
n -Heptyl alcohol
CtH14
CrH!(IO
Heptylbenzene
C,:Jil»
Heptylcyelohesane
Reptylcyclopentane
n -Heptyl-l-hydroperoxide
n -Heptyl-2-hydroperoxide
n-Heptyl-3-hydroperoxide
n -Hepty}-4-b!#dt~pe£oxide
Heptyl methyl sulfide
I-Heptyne
C13HZ/j
HexacblorOOenzene
Hexachloroethane
Hexaco.une
H.x.adec~uOl'ohept&ne-
Hcxadecane
l-H~xadccanethiol
C)2H~
C7HJtitl2
C1 H 1f\Ol.
C7H u,Ql
C,HlI'.Ol.
C,H"S
C7H n
e.C!,.
C,C!,
Cl6HS4
CoP,.
C16 H.u
C"H,..S
CAll Registl)' No.
629-1&:-7
501>-12-7
123--24-1)
123--24-1)
315-(1(-9
111-71-7
111-71-7
142-82-5
I11-11Hl
1639-09-4
629-08-3
111-14-8
111-71}..6
592-76-7
6443-92-1
14686-13-6
7642-11}..6
14686-14--7
!1I-70-<;
10711-71-3
5617-41-4
5617-42-5
764-81-8
762-46-9
76J-71}..6
761-40-0
20291-61-6
62&:-71-7
11S-74--1
67-72-1
630-01-3
Family
n-Alkanes
Acids
Alcohols
Alcohols
Fluoride
Aldehyde
Aldehyde
n~Alkanes
Acids
Thiols
Nitriles
Acids
Alcohols
n~A1kenes
849
849
850
850
910,911
867
907
n-~kenes
Alcohols
Aromal.{\1
q>clicQ3
q>clic02
Hydroperoxides
H'jdtoperoxides
Hydrc.peroxides
HydroperoxJdes
Sulfide.
A1kyne.
Chloride
Chloride
n-Alkane-&
llS-S79
Ft\loJ'iu;'}
10S9
n-AJkanes
Thiois
Acids.
Alcohols
6'29--'73 -'l
n-hlk~n(:,:1
n-liexadecyt alcohol
l-l1exadecyne
I,S-Hexadiyne
H...ethylbenzene
HexatJuorobenzene
liexafiuoroetbane
cir-Hexahydroindan
thins -Hexahydroindan
Iiegoldehyde
HexamethyJben:zene
HexamelhyJeneimine
Hexana}
Hexanamide
C"H"..O
C1"l-i3(l
36653--82-4
629-74--3
62&-11Hl
604-$-6
392-56-3
76-16-4
4551-51-3
3196-50-2
66-25-1
87-85-4
111-49-9
66-25-1
62&:-02-4
110-54-3
111-69-3
Alcohols
Alkynes
Alkynes
Arom.t02
Fluoride
Fluoride
q>cJic02
Aldehyde
AromatOl
q>cJCHN
Aldehyde
Amide.
n-Alkanes
Nitriles
124--04--9
Adds
629-11-8
111-31-9
142-62-1
Alcohols
Thiols
Acids
Alcohols.
Alcohols
Hexane
1.6-Hexanedinitrile
Hexanedioic acid
l~o..Hexanediol
l~Hexanethiol
Hexanoic acid
Hexanol
2-Hexanol
3~HexanQl
Hexanolactone
2-Hexanone
3·Hexanone
He••phenyletha«e
I-Hexen.
cu-2·Hexene
C.H"
C,1I"
e.H"O
Ci:~HII.
c.HuN
e.H"O
GJI"NO
G-.H14
e.H.N,
C,H,.O,
e.H"O,
e.H"S
CH"O,
c.H"O
111-27-3
Cycli~l
e.H"O
e.H"O
626-93-7
623-37-<l
Akobols
C,HwO;
502-44-3
591-78-1;
589-3&:-8
Esters
C311~
17854-07-8
e.H12
592-41-6
768&-21-3
q>clic03
n-A1kenes
n-Nkenes
C,H"O
C,R"Q
c.H"
859
544-76-3
2917-26-2
57-10-3
36653-82-4
CI6HJ~2
C,F.
c,F,
894
979
979
980
980
1045
1072
1070
834
Cu.ll.'ol.
C,-.H..
913
1064
936,937
936,937
830,831
952
1036
993
946
910,9!!
846
n-AJJc.enes
n-Alkenes
l-l-lQ~decotle
c.H.
833
949
913
IJ~Alke.nes.
HC)!sdecanoic acid
HeKaoecaJ)ol
Cu.Ha.-O
Page
Ketones
Ketones
832
lOJ7
948.949
913
(Hi'
913
860
861
872
1060
1059
900
900
936
865
1003
936
1001.l00\\
830
996
952
9J9
1036
946
910
916
916
975
939
939
908
846
848
J. Phys. Chem. Ref. Data, Vol, 22, NO.4, 1993
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1122
E. S. DOMALSKI AND E. D. HEARING
TABLE
Name
trans -2-Hexene
cis-3-Hexene
trans -3-Hexene
Hexogen
n -Hexyl alcohol
n -Hexyl amine
HexyliJenzene
Hexylcyclopentane
n -Hexyl-l-hydroperoxide
n -Hexyl-2-hydroperoxide
n -Hexyl-3-hydroperoxide
Hexyl methyl sulfide
I-Hexyne
Hippuric .acid
Hippurylglycinc
HMX
Hydrazine
Hydrazobenzene
Hydroquinonc
DL-3-Hydroxy-2-aminobutanoic acid
DL-3-Hydroxy-2-aminopropanoic acid
2-Hydroxybenzoic acid
3-IIydroxy-2-naphthoic acid
L-2-Hydroxypropanoic acid
56. Name and Formula Index Formula
CH12
CH12
CH12
C3Ht;N60 6
CH140
CHlSN
C 12H 1S
C 11 H 22
CH140 2
CH140 2
CH140 2
C7H 16S
CHIO
~H9N03
CllHlZNz04
C4H sNsO s
N2~
C12H 12N2
C;I~Oz
C4H 9N03
C3H 7N03
C7H/i03
Cu I Is03
C3H 6 0 3
Continued
CAS Registry No.
4050-45-7
7642-09-3
13269-52-8
121-82-4
111-27-3
111-26-2
1077-16-3
4457-00-5
4312-76-9
24254-55-5
24256-56-6
20291-60-5
693-02-7
495-69-2
1145-32-0
2691:...41-0
302-01-2
122-66-7
123-31-9
80-68-2
302-84-1
69-72-7
7584-72-7
79-33-4
Family
n-Alkenes
n-Alkenes
n-Alkenes
Nitramin
Alcohols
Amines
AromatOl
Cyclic02
Hydroperoxides
Hydroperoxides
Hydroperoxides
Sulfides
Alkynes
Amino acids
Amino a~idli
Nitramines
Hydrazines
Hydrazines
Akoholli
Amino acids
Amino acids
Acids
Acids
Acids
Page
848
848,849
849
1034
910
983
866
893,894
979
979
979
1044
859
1019
1020
1034
997
998
924
1017
1017
961
963
946
I
Indane
Indene
Iodobenzene
2-Iodobenzoic acid
3-Iodobenzoic acid
4-Iodobenzoic acid
Iodocyclohexane
Iodoethane
Iodomethane
1-Iodo-2-methylbenzene
1-Iodo-3-methylbenzene
1-Iodo-3-methylbutane
1-Iodo-4-methylbenzene
1-Iodo-2-methylpropane
2-Iodo-2-methylpropane
1-Iodonaphthalene
2-Iodonaphthalene
Iodopentafluorobenzene
2-Iodophenol
:Hodophenol
4-Iodophenol
1-Iodopropane
2-Iodopropane
3-Iodopropanoic acid
l-Iodo-l-propene (E)
l-Iodo-l-propene (Z)
3-Iodo-1-propene
1-Iodopropyne
Isoamyl alcohol
Isobutyl acetate
Isobutyl alcohol
Isobutyl amine
Isobutylbenzene
Isobutyl formate
Isobutyraldehyde
Isobutyronitrile
D L-Isoleucine
Isophthalic acid
Isopropenylbenzene
~HlO
~Hs
CHsI
C7HsI02
C7HsI02
C7HsI02
CHu I
C2HsI
CH 3I
C7H 7I
C7H7I
CsHu I
C7H7I
CH9I
C4H9I
ClOH7I
ClOH7I
CFsI
CHsIO
CiHsIO
CHsIO
C3H7I
C3H7I
C3HsI02
C3HsI
C3HsI
C3 HsI
C3 H3I
CSH120
CH120 2
CHlOO
CHllN
ClOH14
CSHlOO2
C4HsO
C4H 7N
CH13N0 2
CSH 604
~HlO
496-11-7
95-13-6
591-50-4
88-67-5
618-51-9
619-58-9
626-62-0
75-03-6
74-88-4
615-37-2
625-95-6
541-28-6
624-31-7
513-38-2
558-17-8
90-14-2
612-55-5
827-15-6
533-58-4
626-02-8
540-38-5
107-08-4
75-30-9
141-76-4
7796-54-5
7796-36-3
556-56-9
624-66-8
123-51-3
110--19-0
78-83-1
78-81-9
538-93-2
542-55-2
78-84-2
78-82-0
443-79-8
121-91-5
98-83-9
Cyclic02
Cyc1ic02
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Mixed
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Iodide
Alcohols
Esters
Alcohols
Amines
Aromat02
Esters
Aldehyde
Nitriles
Amino acids
Acids
Aromat02
901
902
1094
1097
1098
1098
1096
1092
1092
1095
1095
1093
1095
1093
1093
1095
1095
1101
1097
1097
1097
1092
1093
1097
1094
1094
1094
1094
914
969
914
983
873
969
937
994
1016
962
874
J. PhV8. Chem. Ref. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
56. Name and Formula Index - Continued
CAS Registry No.
2-Isopropoxyethanol
N -lsopropyJacetamide
Isopropyl acetate
Isopropyl alcohol
Isopropyl amine
Isopropylbenzene
Isopropylbiphenyl
Isopropyl (E)-2-butenoate
Isopropyl trans -2-butenoate
Isopropyl tert -butyl ether
Isopropyl tert -butyl ketone
Isopropyl ethanoate
Isopropyl ethyl sulfide
4-Isopropylheptane
Isopropyl methyl sulfide
Isopropyl methyl sulfone
Isopropyl nitrate
Isopropyl 3-pentenoate
N -Isopropylurea
1123
CsH 120 Z
CSHllNO
CsH lO O2
C3HsO
C3H9N
4 H12
C1sH16
C7HIZOZ
C7H 12O z
C7H 16O
CSH 160
CsHlOOZ
CsH1ZS
ClOHzz
C4H lOS
~HlOOZS
C3H7N03
CsH140 Z
C4H lONzO
Family
109-59-1
1118-69-0
108-21-4
67-63-0
75-31-0
98-82-8
7116-95-2
18060-77-0
18060-77-0
17348-59-3
5857-36-3
108-21-4
5145-99-3
52896-87-4
1551-21-9
4853-74-1
1712-64-7
62030-41-5
691-60-1
Ethers
Amides
Esters
Alcohols
Amines
Aromat02
Aromat02
Esters
Esters
Ethers
Ketones
Esters
Sulfides
I-Alkanes
Sulfides
Sulfones
Nitrates
Esters
Ureas
79-33-4
70-54-2
Acids
Acids
Amino acids
Amino acids
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
Cyc1CHN
Amino acids
110-16-7
108-13-4
141-82-2
506-12-7
14168-44-6
2319-97-3
5385-36-4
50-00-0
75-12-7
74-82-8
74-93-1
64-18-6
67-56-1
100-66-3
579-75-9
586-38-9
100-09-4
628-28-4
7289-52-3
540-67-0
109-86-4
115-10-6
100-84-5
1634-04-4
Acids
Arnides
Acids
Acids
Nitramines
Cyclic02
CycJic02
Aldehyde
Arnides
n-Alkanes
Thiols
Acids
Alcohols
Ethers
Acids
Acids
Acids
Ethers
Ethers
Ethers
Ethers
Ethers
Ethers
Ethers
Page
932
1008
969
915
984
872
879
973
973
929
941
969
1046
840
1042
1051
1032
974
1012
J,K,L
L-Lactic acid
Lauric acid
DL-Leucine
DL-Leucylglycine
2,3-Lutidine
2,4-Lutidine
2,5-Lutidine
2,6-Lutidine
3,4-Lutidine
3,5-Lutidine
DL-Lysine
C3a.03
ClzHz402
C;H13NOz
ClIH16N203
C7H9N
C7Hg N
C7H9N
C7H9N
C7H9N
C7H9 N
C;H14N2OZ
143-07-7
328-39-2
615-82-7
583-61-9
108-47-4
589-93-5
108-48-5
583-58-4
591-22-0
946
947,948
1016
1020
1004
1005
1005
1005
1005
1005
1017
M
Maleic acid
Malonamide
Malonic acid
Margaric acid
MEDINA
2,2-Metacyclophane
2,2-Metaparacyclophane
Methanal
Methanamide
Methane
Methanethiol
Methanoic acid
Methanol
Methoxybenzene
2-Methoxybenzoic acid
3-Methoxybenzoic acid
4-Methoxybenzoic acid
Methoxybutane
Methoxyd~cane
Methoxyethane
2-Methoxyethanol
Methoxymethane
1-Methoxy-3-methylbenzene
2-MethoXY-(2-methyl)propane
~H.t04
C3a;N2O Z
C31404
C''1Hu.O~
C~N404
C16H16
C16H J6
CHzO
CH3 NO
C~
CILS
CHzO z
Cl40
C7HsO
CSHS03
ClIHII0 3
CSHs03
CsH120
CUH240
C3 HlIO
C3 HIIOZ
C2Jt,O
CSHIOO
CsH1ZO
951
1010
951
949
1033
901
901
935
1006
830
1035
945
909
934
963
963
963
927
927
927
931
926
934
928
Methoxypropane
~HJUO
557-17-5
Ethers
927
2-Methoxypropane
Methyl acetate
Methyl acrylate
~HlOO
598-53-8
79-20-9
96-33-3
Ethers
Esters
Esters
927,928
966
971
C3Ht; O Z
C4H6OZ
Methyl alcohol
CH.O
67-56-1
Alcohols.
909
Methyl amine
CHsN
74-89-5
Amines
982
J. Phys. Chem. Ret. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1124
TABLE 56. Name and Formula Index - Continued
Formula
Name
2-Methylaniline
3-Methylaniline
4-Methylaniline
N -Methylaniline
Methyl azoethane
Methyl benzoate
2-Methyl benzoic acid
3-Methyl benzoic acid
4-Methyl benzoic acid
4-Methylbenzophenone
Methyl benzyl ketone
1-Methylbicyclo[4.1.0]heptane
2-Methylbicycio[2.2.1 ]hept-2-ene
CAS Registry No.
C,H9N
C,H9N
C,H9N
C,H9N
C3HsN2
CsHs0 2
CsHs02
CSHs02
CsHS02
C14H 12O
CqHulO
CsH14
CsH12
95-53-4
108-44-1
106-49-0
100-61-8
3880-48-6
93-58-3
118-90-1
99-04-7
99-94-5
134-84-9
103-79-7
2439-79-4
694-92-8
Family
Page
Amines
Amines
Amines
Amines
Diazene
Esters
Acids
Acids
Acids
Ketones
Ketones
Cyclic03
Cyclic03
989
9R9
989
990
998
976
957
957
957
944
944
905
904
I-Methylbicyclo[3_1_0]hexane
C,.H12
4625-24-5
Cyclic03
903
2-Methylbiphenyl
3-Methylbiphenyl
4-Methylbiphenyl
C13H12
C13H12
C13H 12
643-58-3
Aromat02
Aromat02
Aromat02
878
878
878
Methyl bromide
CH,Br
74-83-9
Bromide
1086
2-Methyl-l,3-butadiene
3-Methyl-l,2-butadiene
2-Methylbutane
Methylbutanedioic acid
2-Methyl-1-butanethiol
2-Methyl-2-butanethiol
3-Methyl-1-butanethiol
CsHs
78-79-5
598-25-4
78-78-4
498-21-5
1878-18-8
1679-09-0
541-31-1
s-Alkenes
s-Alkenes
I-Alkanes
Acids
Thiols
Thiols
Thiols
857
858
835
954
1040
1039
1039
CsHs
CsH12
CsHs04
CsH12S'
CsH12S
CsH12S
643-9~
644-08-6
3-Methyl-2-butoncthiol
C~HIZS
2084-18--6
Thiols
1040
Methyl butanoate
2-Methylbutanoic acid
3-Methylbutanoic acid
CsHlOO2
CsH lOO2
CsHlOO2
CsIl120
CSH120
CsH120
CsH100
CsH10
CSHIO
CsH10
CsHS02
Cslig02
CU H 140 2S
CU H140 2S
CU H1402S
CsH 1SC102
CsH1SCI02
CsH12N2
C,H12CIz02
CsH120
CSH120
623-42:"'7
116-53-0
503-74-2
Esters
Acids
Acids
966
950
950
2-Mcthyl-1-butanol
3-Methyl-1-butanol
2-Metbyl-2-butanol
3-Methyl-2-butanone
2-Methyl-1-butene
2-Methyl-2-butene
3-Methyl-1-butene
Methyl (E)-2-butenoate
Metbyl
tfUTIS
-2-buleuualc
1-Methyl-4-( I-butenylsulfonyl)benzene
I-Methyl-4-(2-butenylsulfonyl)benzene
I-Methyl-4-(3-butenylsulfonyl)benzene
3-Mclhylbutyl Z-chlurupropanoate
3-Methylbutyl 3-chloropropanoate
Methyl-n -butyldiazene
3-Methylbutyl dichloroacetate
Methyl butyl ether
Methyl lert -butyl ether
Methyl butyl ketone
Methyl tert -butyl ketone
3-Methyl-l-butyne
Methyl butyrate
Methyl caprate
Methyl caproate
Methyl caprylate
Methyl chloride
Methyl crotonate
Methylcyclobutane
Methylcyclohexane
I-Methylcyclohexene
Methylcyciopentane
1-Methylcyclopentene
3-Methylcyclopentene
4-Methylcyclopentene
2-Methyldecane
Methyl decanoate
Methyl decyl ether
137-32-6
Alcohols
914
123-51-3
75-85-4
563-80-4
563-46-2
513-35-9
563-45-1
623-43-8
6Z3-43-8
111895-49-9
24931-66-6
17482-19-8
Alcohols
Alcohols
Ketones
s-Alkenes
s-Alkenes
s-Alkenes
Esters
Esters
Sulfones
Sulfones
Sulfones
Chloride
Chloride
Diazene
Chloride
Ethers
Ethers
Ketones
Ketones
Alkynes
Esters
Esters
Esters
Esters
Chloride
Esters
CyclicOl
Cyclic02
Cyclic02
Cyclic01
Cyclic02
Cyclic02
Cyclic02
I-Alkanes
Esters
Ethers
914
917
940
852
852
853
971
62108-69-4
~H120
~H120
62108-70-7
4426-46-4
37587-83-0
628-28-4
1634-04-4
591-78-6
75-97-8
CsHs
598-2'>-2
CsHlOO2
CU H220 2
C,H1402
CgHlS02
CH3CI
623-42-7
1623-43-8
106-70-7
111-11-5
74-87-3
623-43-8
598-61-8
108-87-2
591-49-1
96-37-7
693-89-0
1120-62-3
1759-81-5
6975-98-0
110-42-9
7289-52-3
CsHs02
CsHlO
C,H14
C7H12
CiH12
CiHlII
CiHlO
~HlO
CU H24
C11 H2202
Cll H240
971
1054
1053
1053
1083
1083
998
1083
927
928
939
941
8bU
966
967
966
967
1066
971
891
896
898
891
895
895,896
896
836
967
927
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
Methyl 2,2-dimethylpropanoate
Methyldinitramine
4-Methyldiphenylmethane
N' -Methyl-N,N -diphenylurea
Methyl dodecanoate
Methyl n -dodecyl ketone
Methyl enanthate
2-Methylenebicyclo[2.2.1 ]heptane
N,N' -Methylene-bis-(N,N' -dimethylurea)
Methylenecyclobutane
Methylenecyclohexane
Methylenecyclopentane
Methylenedinitramine
Methyl ethanoate
1-Methyl-2-ethylbenzene
1-Methyl-3-ethylbenzene
1-Methy]-4-ethylbenzene
3-Methyl-2-ethyl-1-butene
Methylethyldiazene
Methyl ethyl ether
Methyl ethyl ketone
2-Methyl-3-ethyl-1-pentene
Methyl fluoride
N -Methylformamide
Methyl formate
N -MethyJglycine
2-Methylheptane
3-Methylheptane
4-Methylheptane
Methyl heptanoate
Methyl hexadecanoate
2-Methylhexane
3-Methylhexane
Methyl hexanoate
3-Methyl-cis -3-hexene
~-Mp.thyl-trnn_(' _::\_hp.yp.np.
Methyl hexyl ketone
Methylhydrazine
Methyl iodide
Methyl 2-iodobenzoate
Methyl 3-iodobenzoate
Methyl4-iodobenzoate
I-Methyl-2-isopropylbenzene
I-Methyl-3-isopropylbenzene
1-Methyl-4-isopropylbenzene
Methyl isopropyl ether
Methyl isopropyl ketone
Methyl isovalerate
Methyl laurate
Methyl methacrylate
N -Methylmethanamide
Methyl methanoate
Methyl 2-methylbutanoate
Methyl 3-methylbutanoate
1-Methyl-4-(1-methylethenylsulfonyl)benzene
Methyl 2-methylpropenoate
I-Methyl-4-(2-methyl-2-propenylsulfonyl)benzene
Methyl myristate
1-Methylnaphthalene
2-Methylnaphthalene
Methyl nitrate
Methyl nitrite
I-Methyl-2-nitrobenzene
I-Methyl-3-nitrobenzene
1-Methyl-4-nitrobenzene
2-Methyl-2-nitropropane
56. Name and Formula Index Formula
CtiH 12 O Z '
CH3N3 0 4
C14H 14
£:14 H 14 N 2 O
C13H 260 2
C14H 28O
CgH 1t;02
C-SH12
C,H16N 40 2
CsHs
C,H12
CtiHlO
C~N404
C3 H 60 2
4H12
CJH12
~H12
C7 H14
C3HSN2
C3~O
C4H KO
CSH 16
CH3F
C;!HsNO
C2~02
C3H,N02
CSHIS
CsH1S
Cg H 18
CSH 160 2
C17H 340 2
C,H 16
C7 H 16
C,H 14O Z
C7H 14
£:7H U
CsH 160
C~Nz
CH 3I
C4lH,IO:l
CSH 7102
CsH7I02
ClOH14
CIOH14
CIOH14
C4 H lOO
CsHlOO
Cc,H 12O Z
C13H26 0 2
CSHS02
CzHsNO
C;!H.O;!
C;H 12O Z
CHI2 O::!
ClOH120 2S
CsHaOz
CIIH1402S
C J sH300 Z
CllH lO
CllH lO
CH3N0 3
CH3N02
C7H,N0 2
C7 H 7N02
C,H7NO z
C4 H 9N0 2
1125
Continued
CAS Registry No.
598-98-1
25346-05--8
620-83-7
HllA-n-?
Family
Esters
Nitramines
Aromat02
Ureas
111-82-0
2345-27-9
106-73-0
497-35-8
60913-23-7
1120-56-5
1192-37-6
1528-30-9
14168-44-6
79-20-9
611-14-3
620-14-4
622-96-8
7357-93-9
3880-48-6
540-67-0
78-93-3
19780-66-6
593-53-3
123-39-7
107-31-3
107-97-1
592-27-8
111002-96-1
589-53-7
106-73-0
112-39-0
591-76-4
589-34-4
106-70-7
4914-89-0
Ketones
Esters
Cyclic03
Ureas
CycHcOl
Cyclic02
Cyclic01
Nitramines
Esters
Aromat01
Aromat01
Aromat01
s-Alkenes
Diazene
Ethers
Ketones
s-Alkenes
Fluorjde
Amides
Esters
Amino acids
I-Alkanes
I-Alkanes
I-Alkanes
Esters
Esters
I-Alkanes
I-Alkanes
Esters
s-Alkenes
3899-~6-3
s-AJkenes
111-13-7
60-34-4
74-88-4
Ketones
Hydrazines
Iodide
Iodide
Iodide
Iodide
Aromat01
Aroma to 1
Aromat01
Ethers
Ketones
Esters
Esters
Esters
Amides
Esters
Esters
Esters
Sulfones
Esters
Sulfones
Esters
Aromat02
Aromat02
Nitrates
Nitrites
Nitros
Nitros
Nitros
Nitros
61tl-Q7-Q
618-91-7
619-44-3
527-84-4
535-77-3
99-87-6
598-53--8
563-80-4
556-24-1
111-82-0
80-62-6
123-39-7
107-31-3
86&-57-5
556-24-1
67605-02-1
80-62-6
16192-04-4
124-10-7
90-12-0
91-57-6
598-58-3
624-91-9
88-72-2
99-08-1
99-99-0
594-70-7
Esters
Page
971
1033
875
1013
967
940
967
904
1014
891
896
891
1033
966
868
868
868
857
998
927
938
857
1058
1008
966
1014
836
837
838
967
968
836
837
966
853,854
854
939
997
1092
1098
1098
1098
869
869
869
927,928
940
971
967
971
1008
966
970
971
1053
971
1054
968
879
879,880
1032
1031
1026
1026
1026
1024
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
1126
E. S. DOMALSKI AND E. D. HEARING
TABLE 56. Name and Formula Index Name
N -Methyl-N -nitro-(2,4,6-trinitro)aniline
2-Methylnonane
3-Methylnonane
4-Methylnonane
5-Methylnonane
Methyl nonanoate
2-Methyloctane
3-Methyloctane
4-Methyloctane
Methyl octanoate
2-Methyloxirane
Methyl palmitate
Methyl pentadecanoate
Methyl pentadecylate
N -Methylpentanamide
Methyl pentanoate
2-Methylpentane
3-Methylpentane
2-Methyl-2-pentanethiol
2-Methyl-3-pentanol
4-Methyl-2-pentanol
2-Methyl-3-pentanone
3-Methyl-l-pentene
2-Methyl-1-pentene
2-Methyl-2-pentene
cis -3-Methyl-2-pentene
Irans -3-Methyl-2-pentene
4-Methyl-1-pentene
cis -4-Methyl-2-pentene
trans -4-MethyI-2-pentene
Methyl pentyl sulfide
Methyl perlargonate
2-Methylphenol
3-Methylphenol
4-Methylphenol
3-Methylphenyl acetate
N -Methyl-N -phenylaniline
3-Methylphenyl ethanoate
Methyl phenyl ether
I-Methyl-1-phenylethyl hydroperoxide
Methyl phenyl ketone
Methyl phenyl sulfide
Methyl phenyl sulfone
N -Methyl piperidine
2-Methylpiperidine
4-Methylpiperidine
Methyl pivalate
1-Methyl-4-(1,2-propadienylsulfonyl)benzene
2-Methylpropanal
N -Methylpropanamide
2-Methylpropanamide
2·Methylpropane
2.Methylpropanenitrile
2-Methyl-l-propanethiol
2-Methyl-2-prnpanethinl
Methyl propanoate
2-Methyl-1-propanol
2-Methyl-2-propanol
2-Methyl-l ,2-propanediamine
2-Methyl-1,2-propanediol
2-MethyJpropanoyl chloride
2-Methylpropene
Methyl propenoate
1-Methyl-2-propenylbenzene
1-Methyl-4-(2-propenylsulfonyl)benzene
Formula
C7H sNsO g
ClOH22
ClOHll
ClOH22
ClOH22
ClOH 200 2
Continued
CAS Registry No.
~HlOO
479-45-8
871-83-0
5911-04-6
17301-94-9
15869-85-9
1731-84-6
3221-61-2
2216-33-3
2216-34-4
111-11-5
75-56-9
112-39-0
7132-64-1
7132-64-1
6225-10-1
624-24-8
107-83-5
96-14-0
1633-97-2
565-67-3
108-11-2
565-69-5
29564-68-9
763-29-1
625-27-4
922-61-2
616-12-6
691-37-2
691-38-3
674-76-0
1741-83-9
1731-84-6
95-48-7
108-39-4
106-44-5
122-46-3
552-82-9
122-46-3
100-66-3
80-15-9
98-86-2
100-68-5
3112-85-4
626-67-5
109-05-7
626-58-4
59&-9&-1
16192-08-8
78-84-2
1187-58-2
56U3-7
75-28-5
78-82-0
513-44-0
75-66-1
554-12-1
78-83-1
75-65-0
C-4H1 zN:;:
811-93-8
C4H lOO 2
C4H 7CJO
~Hs
558-43-0
79-30-1
115-11-7
C"HnOz
96 33 3
ClOH12
C lOH 12O ZS
934-10-1
3112-87-6
~H20
~H20
~H20
~Hlg02
C3lt;O
C17H3402
C16H3202
C16H3202
~H13NO
~H1202
~H14
~H14
~H14S
~H140
~H140
~H120
~H12
~H12
~H12
~H12
~H12
~H12
~H12
~H12
~H14S
ClOH2002
C7H gO
C7HsO
C7HIIO
~HlOO2
C13 H 13N
~HlOO2
C,HIIO
~H1202
CsHgO
C7H gS
C,HIIO,S
~H13N
~13N
~H13N
CHuO,
ClOHlOOZS
~HI!O
~H9NO
C4 H..,NO
~HlO
~H7N
C4H JoS
C 4 H lOS
~HI!02
C4H lOO
Family
Nitramines
I-Alkanes
I-Alkanes
I-Alkanes
I-Alkanes
Esters
I-Alkanes
I-Alkanes
I-Alkanes
Esters
Ethers
Esters
Esters
Esters
Amides
Esters
I-Alkanes
'-Alkanes
Thiols
Alcohols
Alcohols
Ketones
s-A1kenes
s-A1kenes
s-A1kenes
s-A1kenes
s-A1kenes
s-A1kenes
s-A1kenes
s-AJkenes
Sulfides
Esters
Alcohols
Alcohols
Alcohols
Esters
Amines
Esters
Ethers
Hydroperoxides
Ketones
Sulfides
Sulfones
CyclCHN
CyclCHN
CyclCHN
Esten
Sulfones
Aldehyde
Amides
Amirles
1·A1kanes
Nitriles
ThioJs
Thiols
Esters
Alcohols
Alcohols
Amines
Alcohols
Chloride
s-Alkenes
Esters
Aromat02
Sulfones
Page
1034
836
837
838
838
967
836
837
838
967
933
968
968
968
1009
966
835
837
1040
916
916
941
853
852
852
853
853
854
854
854
1043
967
921
921
921
976
990
976
934
980
944
1047
1052
1003
1004
1004
971
1053
937
1009
1007
835
994
1039
1039
966
914
~16,917
985
918
1084
852
971
874
1053
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE
Name
(E)-1-Methyl-4-( I-propenylsulfonyl)benzene
N -MethyJpropionamide
Methyl propionate
(2-Methyl)propoxy-2-(2-methyl)propane
2-MethyJpropyl amine
(l-Methylpropyl)benzene
(2-Methylpropyl)benzene
I-Methyl-2-propyJbenzene
1-Methyl-3-propylbenzene
I-Methyl-4-propylbenzene
2-Methylpropyl dichJoroacetate
N -(2-Methyl-2-propyl)ethanamide
2-Methylpropyl ethanoate
Methyl propyl ether
N -(Z-McLhylprupyliucuc)butylamim;;
Methyl propyl ketone
2-Methylpropyl methanoate
Methyl propyl sulfide
1-Methyl-4-(1-propynylsulfonyl)benzene
1-MetnyJ-4-(2-propynylsuJfonyl)benzene
2-MethylpYl idine
3-Methylpyridine
4-MethyJpyridine
N -Methylpyrrole
N -Methylpyrrolidine
meta -Methylstyrene
56. Name and Formula Index Formula
CloH1202S
C4H 9 NO
C4H II0 2
CsHJ80
<4Hu N
ClOH14
ClOH14
ClOH14
C1oH 14
ClOH14
C;H lOCh02
C;H 13NO
C;H120 2
<4H100
CllH17N
CsHlOO
CsH 1OO 2
C4H lOS
C1oH lO0 2S
CIOH 100 zS
C;H 7N
C,H7N
C;H7 N
CsH,N
CsHllN
~HIO
Continued
CAS Registry No.
Family
32228-15-2
1187-58-2
554-12-1
6163-66-2
78-81-9
135-98-8
538-93-2
1074-17-5
1074--43-7
1074-55-1
37079-08-6
762-84-5
110-19-0
557-17-5
6898-75-5
107-87-9
542-55-2
3877-15-4
14027-53-3
16192-07-7
109-06-8
108-99-6
108-89-4
96-54-8
120-94-5
100-80-1
Sulfones
Amides
Esters
Ethers
Amines
Aromat02
Aromat02
AromatOI
AromatOI
Aromat01
Chloride
Amides
Esters
Ethers
Induc:;
Ketones
Esters
Sulfides
Sulfones
Sulfones
CyclCHN
CyciCHN
CycICHN
CyclCHN
CyclCHN
Aromat02
ortho Methylstyrene
C;.HJO
611 15 -4
Aromat02
para -Methylstyrene
~HlI)
«-Methylstyrene
~Hl()
622-97-9
98-83-9
766-90-5
873-66-5
498-21-5
4100-80-5
124-10-7
1795-09-1
4740-00-5
554-14-3
616-44-4
Aromat02
Aromat02
Aromat02
Aromat02
Acids
Anhydrides
Esters
CyclCHS
CyclCHS
CyclCHS
CyclCHS
cLs--~-Methylstyrene
~HJI)
trans -~-Methylstyrene
~HlO
Methylsuccinic acid
MethyJsuccinic anhydride
Methyl tetradecanoate
2-Methyl thiolane
3-MethyJ thiolane
2-Methylthiophene
3-Methylthiophene
CSHs04
C1s H3()0 2
CsHloS
CsHlOS
Methyl tolyl ether
['.fiH 10 O
100-84-5
Ethers
Methyl p -tolyl sulfone
Methyl tridecanoate
Methyl tridecylate
Methyl n -tridecyl ketone
Methyl undecanoate
Methyl undecylate
Methylurea
Methyl valerate
Myristic acid
Myristonitrile
CIIH lO0 2S
C14H 28 0 2
C14H 28 0 2
C1sH 30O
C12H2402
C12H240Z
C2Ht.N2O
C,H J20 2
C14 H 280 2
C 14 H 27 N
3185-99-7
1731-88-0
1731-88-0
2345-28-0
1731-86-8
1731-86-8
598-50-5
624-24-8
544-63-8
629-63-0
Sulfones
Esters
Esters
Ketones
Esters
Esters
Ureas
Esters
Acids
NitrHes
C1sH 12
ClOHS
92-24-0
91-20-3
574-00-5
132-86-5
571-60-8
92-44--4
86-55-5
93-09-4
90-15-3
135-19-3
60302-02-5
88-74-4
99-09-2
100-01-6
Aromat02
Aromat02
Alcohols
Alcohols
Alcohols
Alcohols
Acids
Acids
Alcohols
Alcohols
Ureas
Nitros
Nitros
Nitros
Cs~03
Cs~S
CsH6S
1127
Page
1053
1009
966
929
983
872
873
868
869
869
1083
1009
969
927
992
938,939
969
1042
1053
1053
1004
1004
1004
1002
1003
873
87:3
873,874
874
874
874
954
964
968
1057
1057
1057
1057
934
1052
968
968
940
967
967
1011
966
948
994
N
Naphthacene
NaphthaJene
1,2- Naphthalenediol
1,3-Naphthalenediol
1,4-NaphthaJenedioJ
2,3-NaphthalenedioJ
1-Naphthoic acid
2-Naphthoic acid
I-Naphthol
2-Naphthol
N' -(1- Naphthyl)-N.N -diphenylurea
2-Nitroaniline
3-Nitroaniline
4-Nitroaniline
CWHs02
ClOHsOz
ClOHs02
ClOHs02
C U H II0 2
CllHs0 2
ClOHsO
ClOHsO
c,.,Hu,N,O
C;H6 N20 2
C;Hfl N20 Z
C,~N202
885
878
925
925,926
926
925
962
962,963
924
925
1013
1028
1028,1029
1029
J. Phya. Chem. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMALSKI AND E. D. HEARING
1128
TABLE 56. Name and Formula .ndex Name
Nitrobenzene
2-Nitrobenzoic acid
3-Nitcobcnzoic add
4-Nitrobenzoic acid
1-Nitrobutane
2-Nitrobutane
Nitroethane,
Nitroglycerine
Nitromethane
Nitromethylbenzene
1-Nitronaphthalene
I-Nitropentane
m-Nitrophenol
0- Nitrophenol
p -Nitrophenol
2-Nitrophenol
3-Nitrophenol
4-Nitrophenol
N -Nitropiperidine
1-Nitropropane
2-Nitropropane
Nitrosobenzene
4-Nitroso-l-naphthol
N -Nitrosopiperidine
2-N itrotoluene
3-Nitrotoluene
4-Nitrotoluene
Nitrourea
Nonadecane
Nonadecanoic acid
Nonadecanol
n -Nonadecyl alcohol
Nonadecylic acid
Nonaldehyde
Nonanal
Nonane
Nonanedioic acid
1-Nonanethiol
Nonanoic acid
Nonanol
5-Nonanone
I-Nonene
n -Nonyl alcohol
Nonylbenzene
Nonylcyclopentane
I-Nonyne
Norbomadiene
Norbomane
Norbomene
Norleucine
Formula
C;HsN0 2
C7H sN0 4
C7H sN0 4
C7H sN0 4
C 4H 9NO z
C 4H 9NO z
C 2H sN02
C3 HsN3 09
CH3 NO z
C7H 7N0 2
C lOH7N0 2
CsHuNOz
C;H SN0 3
C;HsN03
C,H sN03
C;H SN03'
C;HsN03
C;HSN03
CSHlON202
C3 H 7N0 2
C3 H 7NO z
C;HsNO
C 1oH7NOz
CSHION 2O
C7H 7N0 2
C7H 7N0 2
C7H 7NO z
CH3N)03
C 19H 40
C 19H 31!02
C 19H 40O
C 19H4()O
C 19H 31!Oz
~HlI!O
~HlI!O
~H20
~H1604
~H20S
~HJII02
~H2()O
~HJ!IO
~HllI
~H2()O
C 1sH 24
C14H 2I!
~H16
C7H II
C7H 12
C7HlO
C;H13NOz
Continued
CAS Registry No.
98-95-3
552-16-9
121-92-6
62-23-7
627-05-4
600-24-8
79-24-3
55-63-0
75-52-5
622-42-4
86-57-7
628-05-7
554-84-7
88-75-5
100-02-7
88-75-5
554-84-7
100-02-7
7119-94-0
108-03-2
79-46-9
586-96-9
605-60-7
100-75-4
88-72-2
99-08-1
99-99-0
556-89-8
629-92-5
646-30-0
1454-84-8
1454-84-8
646-30-0
124-19-6
124-19-6
111-84-2
123-99-9
1455-21-6
112-05-0
143-08-8
502-56-7
124-11-8
143-08-8
1081-77-2
2882-98-6
3452-09-3
121-46-0
279-23-2
498-66-8
616-06-8
Family
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitrates
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitros
Nitramines
Nitros
Nitros
Nitroso
Nitroso
Nitroso
Nitros
Nitros
Nitros
Nitramines
n-AJkanes
Acids
Alcohols
Alcohols
Acids
Aldehyde
Aldehyde
n-Alkanes
Acids
Thiols
Acids
Alcohols
Ketones
n-Alkenes
Alcohols
AromatOl
Cyclic02
Alkynes
Cyclic03
Cyclic03
Cyclic03
Amino acids
Page
1025
1030
1030,1031
1031
1023
1023,1024
1023
1033
1022
1026,1027
1026
1023
1027
1027
1027,1028
1027
1027
1027,1028
1034
1023
1023
1021
1021
1021
1026
1026
1026
1033
833
949
913
913
949
937
937
831
953
1037
947
911
939,940
847
911
867
894
859
902
903
903
1016
0
Octadecane
Octadecanoic aCid
Octadecanol
n -Octadecyl alcohol
1,7-0ctadiyne
2,2,3,3,4,4,5,5-0ctafiuoro-1,6-hexanediol
Octafluoropropane
Octahydroazocine
CIIIH,\11
C 1IIH3602
C 1IIH 311O
C1l!H311O
CI!H 1O
C3FI!
C7H 1SN
Octaldehyde
Ctl H 160
Octanal
Octanamide
Octane
Octanedioic acid
CI!H 16O
CIIH 17NO
CIIH ul
593-45-3
57-11-4
112-92-5
112-92-5
871-84-1
355-74-8
76-19-7
1121-92-2
124-13-0
124-13-0
629-01-6
111-65-9
Aldehyde
Amides
n-Alkanes
CaHHO..
505--48-6
Adds:
C;~FII02
n-Alkanes
Acids
Alcohols
Alcohols
Alkynes
Fluoride
Fluoride
CyclCHN
Aldehycle
833
949
913
913
862
1064
1065
1005
g~7
937
1008
831
Q5?
J. PhVA. Cham. Raf. Data. Vol. 22. No.4. 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF.THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 56. Name and Formula Index Name
Formula
Octanenitrile
1-0ctanethiol
Octanoic acid
Octanol
2-Octanone
I-Octene
cis-2-0ctene
trans-2-0ctene
1-0cten-3-yne
Octogen
n -Octyl alcohol
Octylbenzene
OctylcycJopentane
1-0ctyne
DL-Ornithine
Oxalic acid
Oxane
Oxetane
CSHISN
CSHISS
CsH160 2
CsH1SO
CSH 160
CsHJ6
CsH16
CSH16
CSH12
C4HI!NsOs
CsH1SO
C14H 22
C13 H 26
CSH14
CsH12N20 2
C2H 20 4
CsH100
2-0xet:mone
C,H.Oz
Oxirane
Oxolane
1,1'-Oxybisbenzene
C2~O
C4H sO
C12H mO
1> l' -Oxyhisethene
C...HIlO
C3~O
1129
Continued
CAS Registry No.
124-12-9
ill-88-6
124-07-2
111-87-5
111-13-7
111-66-0
7642-04-8
13389-42-9
17679-92-4
2691-41-0
111-87-5
2189-60-8
1795-20-6
629-05-0
616-07-9
144-62-7
142-68-7
503-30-0
57-57-8
75-21-8
109-99-9
101-84-8
109-93-3
Family
NitriJes
Thiols
Acids
Alcohols
Ketones
n-Alkenes
n-Alkenes
n-Alkenes
Alkynes
Nitramines
Alcohols
Aromat01
Cyclic02
Alkynes
Amino acids
Acids
Ethers
Ethers
Page
Ethers
Ethers
Ethers
993
1036,1037
947
911
939
847
849
849
861
1034
911
867
894
859
1017
951
934
933
975
932
933
935
Ethers
929
Esters
p
Palmitic acid
2,2-Paracyclophane
3,3-Paracyclopbane
Pelargenic acid
Pentacblorobenzene
Pentachloroethane
Pentacblorophenol
Pentacosane
Pentacyclo[4.2.0.02 ,5.03,8.04, 7]octane
Pentadecane
Pentadecanoic acid
Pentadecanol
2-Pentadecanone
n -Pentadecyl alcohol
Pentadecylic acid
1,2-Pentadiene
cis-l,3-Pentadiene
trans -1,3-Pentadiene
1,4-Pentadiene
2,3-Pentadiene
Pentaerytbritol
Pentaetbylbenzene
Pentafluorobenzene
Pentafluorobenzoic acid
Pentafluoropbenol
2,2,3,3,3-Pentafluoro-l-propano!
2,3,4,5,6·Pentafluorotoluene
Pentafluoro(trifluoromethyl)benzene
Pentaldehyde
Pentametbyl benzoic acid
Pentamethylbenzene
Pentanal
Pentanamide
Pentane
1,5-Pentanedinitrile
Pentanedioic acid
1.5-Pentanediol
2,4-Pentanedione
1,5-Pentanedithiol
Pentanenitrile
C U ;H320
2
C16H 16
ClsH20
CgH1S0 2
CHCIs
C2HCls
~HClsO
C2S H S2
CsHs
C1sH 32
C1s H 300 2
CU H 32 0
C1s H 30O
C 1s H 32 O
C1s H 300 2
CsHs
CsHs
CsHs
CsHs
CsHs
CsH120 4
C 16H 26
~HFs
C,HFs02
C.HF'IO
C3H3FsO
C,H3 Fs
C,FH
C~HIIIO
C12Hui02
CU H 16
CSHIOO
GHuNO
CsH12
CsH6N2
CS Hs04
C.. HI'O,
CsHII0 2
CS H 12S2
CsHgN
57-10-3
1633-22-3
2913-24-8
112-05-0
Acids
CycHc02
Cyclic02
Acids
60&-93-5
Chloride
76-01-7
87-86-5
629-99-2
277-10-1
629-62-9
1002-84-2
629-76-5
2345-28-0
629-76-5
1002-84-2
591-95-7
1574-41-0
2004-70-8
591-93-5
591-96-8
115-77-5
605-{)1-6
363-72-4
602-94-8
771-61-9
422-05-9
771-56-2
434-64-0
110-62-3
2243-32-5
700-12-9
110-62-3
626-97-1
Cbloride
Cbloride
n-Alkanes
Cyclic03
n-Alkanes
Adds
Alcohols
Ketones
Alcohols
Acids
n-Alkenes
n-Alkenes
n-Alkenes
n-Alkenes
n-Alkenes
Alcohols
Aromat02
Fluoride
Fluoride
109-66-0
544-13-8
110-94-1
111-29-5
123-54-6
928-98-3
110-59-8
Fluoride
Fluoride
Fluoride
Fluoride
Aldehyde
Acids
AromatOl
Aldebyde
Amide!!
n-Alkanes
Nitriles
Acids
948,949
901
901
947
1075,1076
1070
1078
834
904
832
948
912
940
912
948
850
850
851
851
851
919
872
1062,1063
1064
1064
1064
1063
1060
936
961
865
936
1007
830
996
Ketones
Thiols
952
919
942
1038
Nitriles
993
Alcohols
J. Phys. Chem.. Ref. Data, Vol. 22, No.4, 1993
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
E. S. DOMALSKI AND E. D. HEARING
1130
TABLE 56. Name and Formula Index Name
Formula
1-Pentanethiol
Pentanoic acid
Pentanol
2-Pentanol
3-Pentanol
4-Pentanolactone
5-Pentanolactone
2-Pentanone
3-Pentanone
Pentanoyl chloride
Pentaphenylethane
1-Pentene
cis-2-Pentene
CSH12S
CSHlOOZ
CSHIZO
CsH1ZO
CsH 120
CsHsOz
CsHsOz
CSHlOO
CsHlOO
CsH 9CIO
C32H z6'"
CsHlO .
CsHlO
Continued
CAS Registry No.
Family
110-66-7
109-52-4
71-41-0
6032-29-7
584-02-1
108-29-2
542-28-9
107-87-9
96-22-0
638-29-9
19112-42-6
109-67-1
627-20-3
Thiols
Acids
Alcohols
Alcohols
Alcohols
Esters
Esters
Ketones
Ketones
Chloride
Aromat02
n-Alkenes
n-Alkenes
trans -2-Pentene
C-SHI0
646-04-8
n-Allcf!nf!~
trans -2-Pentenenitrile
trans -3-Pentenenitrile
CsH,N
CsH,N.
CSH6
26294-98-4
16529-66-1
1574-40-9
2004-69-5
16747-45-8
71-41-0
110-58-7
700-12-9
4292-92-6
3741-00-2
86-89-5
93-22-1
627-19-0
627-21-4
93-59-4
2388-12-7
76-19-7
7311-29-7
5796-86-1
2388-12-7
19816-73-0
7311-29-7
5796-86-1
19816-73-0
198-55-0
85-01-8
103-73-1
Nitriles
Nitrites
Alkynes
cis -3-Penten-1-yne
trans -3-Penten-1-yne
Cs~
2,2,3,4,4-Pentmethylpentane
n -Pentyl alcohol
n-Pentyl amine
C10Hzz
CsH1ZO
CsH13N
Pentylbenzene
C l l H1(;
Pentylcyclohexane
Pentylcyclopentane
1-Pentylnaphthalene
2-Pentylnaphthalene
1-Pentyne
2-Pentyne
Perbenzoic acid
Perdodecanoic acid
Perfluoropropane
Per hexadecanoic acid
Peroctadecanoic acid
Peroxylauric acid
Peroxymyristic acid
Peroxypalmitic acid
Peroxystearic acid
Pertetradecanoic acid
Perylene
Phenanthrene
Phenetole
Phenol
N -Phenylacetamide
Phenyl acetate
DL-Phenylalanine
N -PhenylanUlne
Phenylazide
Phenyl benzoate
Phenylbutanedioic acid
1-Phenyl-1-butanone
Phenylcarbinol
Phenylcyclopropane
N -Phenylethanamide
Phenyl ethanoate
2-Phenylethylamine
N -Phenyl glycine
Phenylhydrazine
N -(Phenyl methylene )benzenimine
Phenylnitromethane
1-Phenyl-l-propanone
I-Phenyl-2-propanone
trans-Phenyl ~-styryl sulfone
Phenylsuccinic acid
Phenyl p -toly) ketone
Phenyl urea
Phenyl vinyl sulfone
CuHzz
ClOHw
C1sH1S
C1sH1!!
CsHs
CsHs
C,lL;03
ClzH2403
C3F!!
CU;H3Z03
C1sH 360 3
C1ZHZ4 0 3
C14H 280 3
C16H3Z03
C 1sH 360 3
C14H 2803
CZOH 1Z
C14H lO
CSH 100
O;Iit;O
108-95-2
CSH 9NO
CSH S02
103-84-4
122-79-2
150-30-1
~HllN02
ClzHuN
CiHsN3
C13H lOOz
C lOH lOO 4
ClOH120
C,HsO
~HlO
CsH9NO
CSH S02
CSHllN
CSH 9 NO z
CiHsNz
C13H ll N
C,H,NOz
~HlOO
~HI00
C14H 120 2S
C lOH lOO 4
C14H 1ZO
C,HsN2O
CsHsOzS
AJleynes
q-Alkanes
Alcohols
Amines
Aromat01
Cyclic02
Cyclic02
Aromat02
Aromat02
Alkynes
Alkynes
Peroxyacids
Peroxyacids
Fluorides
Peroxyacids
Peroxyacids
Peroxyacids
Peroxyacids
Peroxyacids
Peroxyacids
Peroxyacids
Aromat02
Aromat02
Ethers
Alcohols
Amides
Esters
Amino acids
Page
1036
946
910
915
915
975
975
938,939
939
1084
877
846
848
848
995
995
861
861
845
910
983
866
898
893
881
881
858,859
860
980
980
1065
981
981
980
980
981
981
980
886
885
934
921
1010
976
1018
122-39-4
Amillt.::s
990
622-37-7
93-99-2
635-51-8
Azides
Esters
Acids
1000
976
963
495-40-9
K~tum::s
100-51-6
873-49-4
103-84-4
122-79-2
64-04-0
103-01-5
100-63-0
538-51-2
622-42-4
93-55-0
103-79-7
16212-06-9
635-51-8
134-84-9
64-10-8
5535-48-8
Alcohols
Cyclic03
Amides
Esters
Amines
Amino acids
Hydrazines
Imines
Nitros
Ketones
Ketones
Sulfones
Acids
Ketones
Ureas
Sulfones
944
914
906
1010
976
990
1019
998
992
1026,1027
944
944
1054
963
944
1013
1052
Downloaded 05 Jun 2013 to 128.103.149.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jpcrd.aip.org/about/rights_and_permissions
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TART.F.
Name
Phthalic acid
Phthalic anhydride
1,2~Phthaloyl chloride
1,3-Pbthaloyl chloride
l.4-Phthaloyl ~hloride
2~Pico1ine
3~Picoline
56_ Name and FOTmulll
Formula
CsH604
C8~O~
C!!H.ChOz
CK~ChOz
CsH.ChOz
CiH7N
CH,N
CiH,N
C,fLN406
C,H3N3O, '
C7H 1Z0 4
CsHllN
CSH lOO2
CWH1803
C3Ht.O
C3H 7NO
C3HK
C3Ht;N2OZ
C3 HION2
Tnd~y
-
C"nntimlp.n
CAS Registry No.
88-99-3
85-44-9
88-95-9
l00-2U-9
99-63-8
109-06-8
108-99-6
108-89-4
489-98-5
29663-11-4
111-16--0
110-89-4
75-98-9
Family
Acids
Anhydrides
Chloride
Chloride
Chloride
CyclCHN
CyclCHN
CyclCHN
Nitros
Nitros
Acids
CyciCHN
Acids
Anhydrides
Aldehyde
Amides
4·Picoline
Picramide
Picric acid
Pimelic acid
Piperidine
Pivalic acid
Pivalic anhydride
Propanal
Propanamide
Propane
Propanediamide
1,2·Propanediamine
Propanedioic acid
1t 2-Propanediol
C3H KO Z
1,:J.PropanedioJ
CaHIIO:z
504-63-2
AI('ohnh:
1,3·Propanedithiol
Propanenitrile
l·Propanethjol
2~ Propanethiol
1,2,3·Propanetriol
Propanoic acid
Propanoic anhydride
Propanol
2-Propanol
3-Propanolactone
Propanone
PropanoyJ chloride
C3H KSZ
C3HsN
C3 H,S
CJHKS
C3H!lOJ'
C3 Hc,Oz
CH1OO.3
C3H gO
109-80-8
107-12-0
107-03-1
75-33-2
56-81-5
79-09-4
12.3-{j2-6
71-23-8
67-63-0
57-57-8
67-64-1
79-03-8
Thiols
Nitriles
Thiols
Thiols
Alcohols
Acids
Anhydrides
Alcohols
Alcohols
Esters
Ketones
Chloride
C3~04
~3H80
C3 H402
C3Ht.O
C3HsClO
1,S38-7,S-6
123-38-6
79-05-0
74-98-6
108-13-4
78-90-0
141-82-2
57-55-6
n~Alkanes
Amides
Amines
Acids
Alcohols
Proponcnitrilc
C.1H jN
107-13-1
Nitdlc~
2-Propenoic acid
2-Propenol
2-Propenylbenzene
cis -1-Propenylbenzene
trans ~ 1.Propenylbenzene
C3H40 2
C3ILOz
C.;H6O
C3H 7NO
C.3Ho02
Ct;Hl()03
CJHsN
CSH 120 2
C7H Ui O
0.H l4O
C;H I4 O
CsHuNO
79-10-7
107-18-6
300-57-2
766-90-5
87.3-{j6-5
57-57-8
123-38-6
79-05-0
79-09-4
123-62-6
107-12-0
2807-30-9
17348-59-3
111-43-3
108-20-3
5331-48-6
Propyl acetate
CSHIOOZ
109-60-4
n ·Propyl alcohol
C3HIIO
C3H9N
71-23-8
107-10-8
103-65-1
10352-87-1
10352-87-1
5396-24-7
62108-71-8
3153-35-3
1487-41-8
1678-92-8
2040-96-2
115-07-1
57-55-6
75-56-9
Acids
Alcohols
Aromat02
Aromat02
Aromat02
Esters
Aldehyde
Amides
Acids
Anhydrides
NitriJes
Ethers
Ethers
Ethers
Ethers
Amides
Esters
Alcohols
Amines
AromatOl
Esters
Esters
ChJodde
Chloride
I3~Propiolactone
Propionaldehyde
Propionamide
Propionic acid
Propionic anhydride
Propionitrile
2~ Propoxyethanol
2·Propoxy-2-(2·methyl)propane
Propoxypropane
2· Propoxy·2-propane
N ~Propylacetamide
n -Propyl amine
Propylbenzene
Propyl (E)"2-butenoate
Propyl trans-2-butenoate
Propyl chloroacetate
PropyJ 2..cblorobutanoate
Propyl 4..chlorobutanoate
Propyl 3~hJoropropanoate
Propylcyclohexane
Propylcyclopentane
Propylene
Propylene glycol
Propylene oxide
CJ~O
~HlO
CH10
~HI0
OJHJ2
C7H 1ZOZ
C7H 120 2
CSH9C102
C7H13CJOz
C,HI",CIO,
C;H u CI02
ClH1K
CgHu.
C3Hn
C3H g 0 2
C.;HnO
1131
Page
961
965
1085
1085
10R5
1004
1004
1004
1030
1028
952
1002
950
964
935,936
1006,1007
830
1010
984
951
917
917
1038
992
1035,1036
1038
918
945
964
910
915
975
938
1084
994
950
909,910
874
874
874
975
935,936
1006.1007
945
964
992
932
929
926
928
1008
9{)!J
910
982,983
866
973
973
1081
1082
Chloride
1082
Chloride
Cyclic02
CycHcOl
n-Alkenes
Alcohols
Ethers
1082
898
893
846
917
933
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1132
TABLE 56. Name and Formula Index Name
N -Propylethanamide
N -2-Propylethanamide
Propyl ethanoate
4-Propylheptane
1-Propylnaphthalene
2-Propylnaphthalene
Propyl 2-pentenoate
Propyl3-pentenoate
N -Propylpiperidine
n -Propyl nitrate
n-Propyl nitrite
Propyl pentanoate
Propyl phenyl ketone
Propyl valerate
Propyne
l-(Propynylsulfonyl)benzene
2-(Propynylsulfonyl)benzene
Pyrazine
Pyrene
Pyridazine
Pyridine
Pyrimidine
Pyrrole
Pyrrolidine
Pyrrolizidine
Formula
Continued
CAS Registry No.
Family
Page
C4H 9 N
C7H 13N
5331-48-6
1118-69-0
109-60-4
3178-29-8
2765-18-6
2027-19-2
62030-39-1
62030-40-4
5470-02-0
627-13-4
543-67-9
141-06-0
495-40-9
141-06-0
74-99-7
2525-41-9
2525-40-8
290-37-9
129-00-0
289-80-5
110-86-1
289-95-2
109-97-7
123-75-1
643-20-9
Amides
Amides
Esters
I-Alkanes
Aromat02
Aromat02
Esters
Esters
CyclCHN
Nitrates
Nitrites
Esters
Ketones
Esters
Alkynes
Sulfones
Sulfones
CyclCHN
Aromat02
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
CyclCHN
C7Hs
C,H7N
278-06-8
91-22-5
Cyclic03
CyclCHN
903
1003
C3~N606
C3H 6N603
121-82-4
108-46-3
13980-04-6
Nitramines
Alcohols
Nitroso
1034
924
1022
C7H 60 3
C3H 7N0 2
69-72-7
107-97-1
Acids
Amino acids
961
1014
111-20-6
Acids
302-84-1
157-40-4
57-11-4
645-49-8
103-30-0
100-42-5
54897-33-5
Amino acids
Cyclic01
Acids
CsHllNO
CsHllNO
CS i-l lOO 2
ClOH22
C13H 14
C 13H 14
CsH 140 2
CSH 140 2
CSH17N
C3H 7N03
C3H7N0 2
CsH 160 2
C1oH 12O
CSH 160 2
C3K.
C,HS0 2S
C,Hs02S
C4K.N2
C16H lO
CRaN2
CsHsN
CHsN.,
CHsN
<
1008
1008
969
840
880
880
973,974
974
1005,1006
1032
1031
970
944
970
858
1052
1052
1003
885
1002
1001,1002
1003
1002
1001
1006
Q
Quadricyclane
Quinoline
R
RDX
Resorcinol
R-salt
~H602
S
Salicylic acid
Sarcosine
Sebacic acid
C1oH1IJO ..
DL-Serine
Spiropentane
Stearic acid
C3H 7N03
CsHs
C1sH 360 2
cis -Stilbene
C 14H
trans -Stilbene
C14H 12
CsHs
ClsH140 2S
Styrene
cis -~-Styryl p -tolyl sulfone
1Z
953
1017
890,891
949
Aromat02
876
Aromat02
Aromat02
Sulfones
876
873
1054
trans -~-Styryl p -tolyl sulfone
C 1,H14O ZS
16212081
Sulfones
1054
Suberic acid
Succinamide
Succinic acid
Succinic anhydride
Succinimide
Succinonitrile
CsH 140 4
CHsN202
C4Ht;04
C4K. 0 3
C4H sN0 2
CRaN2
505-48-6
110-14-5
110-15-6
108-30-5
123-56-8
110-61-2
Acids
Amides
Acids
Anhydrides
CyclCHNO
Nitrites
952
1010
951
964
1035
996
Cs~04
100-21-0
84-15-1
87-87-6
877-10-1
79-34-5
127-18-4
1070-78-6
Acids
Aromat02
Chloride
Chloride
Chloride
Chloride
Chloride
962
879
1078
1075
1070
1071
1070
T
Terephthalic acid
Orlho-Terphenyl
2,3,5,6-Tetrachloro-1,4-benzenediol
1,2,4,5-Tetrachloro-3,6-dimethylbenzene
1,1,2,2-Tetrachloroethane
Tetrachloroethylene
1,1,1,3-Tetrachloropropane
C1sH 14
~H2C1402
CgH 6Cl 4
C2H2Cl4
C2Cl4
C3RaCl 4
J. Phvs. Chem. Ref. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 56. Name and Formula Index -
Name
1,2,2,3-Tetrachloropropane
Tetracosane
Tetracyclo[3.2.Q2,7.Q4,6]heptane
Tetradecane
Tetradecaneni~rile
Tetradecanoic acid
Tetrader.lInnl
2-Tetradecanone
n-Tetradecyl alcohol
Tetraethylbutanedioic acid
TetraethyleneglyC'nl
Tetraethylsuccinic acid
Tetraethylurea
1,2,3,5-Tetrafluorobenzene
1,2,4,5-Tetrafluorobenzene
1,2,3,4-Tetrafluorobenzene
Tetrafluoroethylene
2,2,3,3-Tetrafluoro-l-propanoI
Tetrahydrofuran
Tetrahydropyran
3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazine
Tetralite
Tetrl'lmethnxymethane
1,2,3,4-tetramethylbenzene
1,2,3,5-Tetramethylbenzene
1,2,4,5-Tetramethylbenzene
2.3.4,5-Tetramethyl benzoic acid
2,3,4,6-Tetramethyl benzoic acid
2,3,5,6-Tetramethyl benzoic acid
2,2,3,3-Tetramethylbutane
Tetramethylbutanedioic acid
1,1,4,4-Tetramethylcyciotetramethylenediazene
1,1,3,3-Tetramethylcyclotrimethylenediazene
2,2' ,5,5' -TetramethyI-N,N -dipyrryI
2,2,7,7-Tetramethylocta-3,5-diyne
2,2,6,6-Tetramethyl-4-heptanone
3,3,6,6,-Tetramethylocta-l,7-diyne
Tetramethylorthocarbonate
2.2.3.3-Tetramethylpentane
2,2,4,4-Tetramethylpentane
2,2,4,4-Tetramethyl-3-pentanone
3,3,5,5-Tetramethyl-l-pyrazoline
Tetramethylsuccinic acid
Tetramethylsuccinic anhydride
Tetramethylurea
Tetranitromethane
3,5,7,9-Tetraoxaundecane
1,1,4,4-Tetraphenylbutane
1,1,1,2-Tetraphenylethane
1,1,2,2-Tetraphenylethane
TetraphenyJethylene
Tetraphenylmetbane
Tetraphenylurea
Tetryl
Thiacyclobutane
Tbiacycloheptane
Tbiacyc10hexane
Thiacyclopentane
Thiacyclopropane
4-Thia-1-hexene
Thiophene
DL-Threonine
Toluene
p -Tolyl vinyl sulfone
1,3,5-Triazine
Tribenzylamine
Formula
Continued
CAS Registry No.
C3~C14
1311~53-5
C24H SO
C7H S
C 14H 30
C 14H z7N
C 14H 280 2
CuHwO
C1 4H 28O
C 14H 30O
C12Hzz04
eliHulOs
C12Hzz04
C,HzoN 2O
64~31-1
2784>6-8
629-59-4
629-63-{)
544--63-8
112-72-1
2345-27-9
112-72-1
4111-60-8
112-60-7
C2F 4
4111-60-8
1187-03-7
2367-82-0
327-54-8
551-62-2
116-14-3
C3~F40
7~37-9
C 4H g O
CSHlOO
CSH16N 2
C7H s NsO s
CsH 1:z04
ClOH14
ClOH14
CJ{)H 14
C U H 140:z
C U H 140 2
C U H 140 2
CsHlil
CsH 140 4
CsH16Nz
C7H 14N z
109-99-9
142-68-7
19403-24-8
479-45-8
~H2F4
C;H2F 4
~H2F4
C12Hl~2
C 12H 1S
C ll H 2ZO
C12H ui
CSH 1202
CH211
4 H ZO
4H1SO
C7H 14N z
(1H1404
CsH1Z0 3
CsH 12N zO
CN40S
C7H 160 4
C28 H 26
C z6 H z2
C26 H 22
Cz6H ZO
CzsHzo
CZSH20N2O
C 7HsNsOs
C,a.,S
~H12S
CSHlOS
CRaS
C:zH4 S
CsHlOS
CH4S
CH 9N0 3
C7Hs
~H1002S
C3H3N3
C21 H 21 N
1133
lR50-14-2
488-23-3
527-53-7
95-93-2
2408-38-0
2604-45-7
3854-90-8
594-82-1
630-51-3
19403-24-8
2721-31-5
10507-71-8
6130-98-9
443~99-1
64020-56-0
1850-14-2
7154-79-2
1070-87-7
815-24-7
2721-31-5
630-51-3
35046-68-5
632-22-4
509-14-8
4431-82-7
1483-64-3
2294-94-2
632-50-8
632-51-9
630-76-2
632-89-3
479-45-8
2R7-27-4
4753-80-4
1613-51-0
110-01-0
420-12-2
5296-62-8
110-02-1
80-68-2
108-88-3
5535-52-4
290-87-9
620-40-6
FamjJy
Chloride
n-Alkanes
Cyclic03
n-Alkanes
NitrjJes
Acids
Alcohnl!;:
Ketones
Alcohols
Acids
Ethers
Acids
Ureas
Fluoride
Fluoride
Fluoride
Fluoride
Fluoride
Ethers
Ethers
Diazene
Nitramines
Ethers
AromatOl
AromatOl
Aromat01
Adcl~
Acids
Acids
q-Alkanes
Acids
Diazene
Diazene
CycICHN
AI kyn es
Ketones
Alkynes
Ethers
q-AI1cane~
q-Alkanes
Ketones
Diazene
A~id!:
Anhydrides
Ureas
Nitros
Ethers
Cyclic03
Aromat02
Aromat02
Aromat02
Aromat02
Ureas
Nitramines
CycJCHS
CyclCHS
CycJCHS
CyclCHS
CycJCHS
Sulfides
CycJCHS
Amino acids
AromatOl
Sulfones
CyciCHN
Amines
Page
1070
834
903
832
994
948
912
940
912
956
932
956
1012
1062
1062
1062
1059
1064
933
934
999
1034
930
864
864,865
865
960
960,961
961
844
955
999
999
1002
862
942
862
930
844,845
845
941
999
955
965
1011
1022,1023
931
908
877
877
884
876
1014
1034
1056
1056
1056
1056
1056
1046
1057
1017
863
1053
1002
988
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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1134.
E. S. DOMALSKI AND E. D. HEARING
TABLE 56. Name and Formula Index -
Name
1,2,3-Tribromopropane
Tri-n -butylamine
2,3,5-Trichloro-1,4-benzenediol
2,2,3-Trichlorobutanal
1,1,1-Trichloroethane
1,1,2-Trichloroethane
Trichloroethylene
1,2,3-Trichloropropane
1,2,3-Trichloropropene
1,3,5-Trichloro-2,4,6-trifluorobenzene
1,1,1-Trichloro-3,3,3-trifluoropropane
1,1,2-Trichloro-1,2,2-trifluoroethane
Tricyclo[2.2.1.oz,6]heptane
Tricyclo[3.3.1. 13"]dccanc
Tricyclo[3.3.1.1 3·']decane-l-carboxamide
Tridecane
Tridecanedioic acid
Tridecanoic acid
Tridecanol
n -Tridecyl alcohol
Tri-n -decylamine
Tridccylic add
Triethylamine
1,2,3-Triethylbenzene
1,2,4-Triethylbenzene
1,3,5-Triethylbenzene
Triethylbutanedioic acid
Triethyleneglycol
Triethylsuccinic acid
1,1,1-Tdfluoroethane
1,1,2-Trifluoroethane
2,2,2-Trifluoroethanol
Trifluoroethylene
1,1,1-Trifluoro-2-iodoethane
(Trifluoromethyl)benzene
3,3,3-Trifluoro-1-propanol
3,3,3-Trifluoropropene
Tri-n -h~xylamjn~
1,1,1-Trimethoxyethane
Trimethoxymethane
Trimethylamine
1,2,3-Trimethylbenzene
1,2,4-Trimethylbenzene
1,3,5-Trimethylbenzene
2,3,4-Trimethyl benzoic acid
2,3,5-Trimethyl benzoic acid
2,3,6-Trimethyl benzoic acid
2,4,5-Trimethyl benzoic acid
2,4,6-Trimethyl benzoic acid
3,4,:;-Trlmerhyl benzoic acid
2,2,3-Trimethylbutane
Trimethylbutanedioic acid
2,3,3-Trimethyl-1-butene
Trimethylene glycol
Trimethylene oxide
Trimethyl isocyanurate
2,2,3-Trimethylpentane
2,2,4-Trimethylpentane
2,3,3-Trimethylpentane
2,3,4-Trimethylpentane
2,2,4-Trimethyl-3-pentanone
2,4,4-Trimethyl-1-pentene
2,4,4-Trimethyl-2-pentene
Trirnethylsuccinic acid
Trirnethylurea
2,4,6-Trinitroaniline
Formula
C3HsBr3
C l2H 27N
Ct;H3C130 2
C4HsChO
C2H 3Ch
C;:HJCIJ
CzHCh
C3 H SCh
C3H 3Ch
Ct;ChF3
C3H zChF3
C zChF3
C7H lO
CwHU)
C ll H 17NO
C13H 28
C l3Hz40 4
C 13H u 0 2
C I3 H 28O
C I3 H 28O
C30~3N
Cl3H U O Z
C;H1SN
C l2H 1S
C l2H 1S
C 12H 1S
C lOH 1S0 4
C;H140 4
C lOH 1S0 4
CZ H 3 F3
C2H 3F3
C2H3F 3O
C2HF3
C2H2 F3I
C7H sF3
C3HsF3O
C3H 3F 3
CIsH39N
CsH120 3
C4H lOO 3
C3H9N
~H12
~H12
~HIZ
C lOH l2O Z
C lOH 1ZO Z
C lOH 12O Z
ClOH1ZOZ
ClOH1ZOz
ClOH IZ0Z
C7H 16
C7Hl20 4
C,H l4
C3HsOz
C3H60
C;H9N30 3
CaH1S
CSHIS
CS H18
CaH 1S
CSHl60
CSHl6
CaH16
C7H 120 4
G.H1ONzO
Ct;H4N 40 6
Continued
CAS Registry No.
96-11-7
102-82-9
608-94-6
76-36-8
71-55-6
79-00 5
79-01-6
96-18-4
96-19-5
319-88-0
7125-83-9
76-13-1
279-19-6
281-23-2
5511-18-2
629-50-5
505-52-2
638-53-9
112-70-9
112-70-9
1070-01-5
638-53-9
121-44-8
42205-08-3
877-44-1
102-25-0
2103-18-6
112-27-6
2103-18-6
420-46-2
430-66-0
75-89-8
359-11-5
353-83-3
98-08-8
2240-88-2
677-21-4
102-86-3
1445-45-0
149-73-5
75-50-3
526-73-8
95-63-6
108-67-8
1076-47-7
2437-66-3
2529-39-7
528-90-5
480-63-7
1076-88-6
464-06-2
2103-16-4
594-56-9
504-63-2
503-30-0
827167
564-02-3
540-84-1.
560-21-4
565-75-3
5857-36-3
107-39-1
107-40-4
2103-16-4
632-14-4
489-98-5
Family
Bromide
Amines
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Chloride
Mixed
Mixed
Mixed
Cyclic03
Cyclic02
Amides
n-Alkanes
Acids
Acids
Alcohols
Alcohols
Amines
Ad\llj
Amines
Aromat02
Aromat02
Aromat02
Acids
Ethers
Acids
FluUTjd~
Fluoride
Fluoride
Fluoride
Mixed
Fluoride
Fluoride
Fluoride
Amines
Ethers
Ethers
Amines
AromatOl
AromatOl
AromatOI
Acids
Acids
Acids
Acids
Acids
Acids
q-Alkanes
Acids
s-Alkenes
Alcohols
Ethers
CyclCHN
q-Alkanes
q-Alkanes
q-Alkanes
I-Alkanes
Ketones
s-Alkenes
s-Alkenes
Acids
Ureas
Nitros
Page
1090
987
1078
1081
1069
1069
1072
1070
1072
1101
1100
1099,1100
903
901
1010
832
954
948
912
912
988
948
986,987
871
871
871,872
956
932
956
1059
1059
1063
1060
1099
1062
1063
1060
987
930
929
986
864
864
864
959
959
959
959,960
960
960
843
955
856
917
933
1014
843,844
844
844
842
941
857
857
955
1011
1030
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
TABLE 56. Name and Formula Index Name
1,3,5-Trinitrobenzene
Trinitromethane
2,4,6-Trinitrophenol
2,4,6-Trinitrotoluene
Tri-n -nonylamine
Tri-n -octylamine
3,5,7-Trioxanonane
Triphenylamine
Triphenylazidomethane
1,3,5-Triphenylbenzene
TriphenyJcarbinol
Triphenylene
1,1,1-Tripbenylethane
1,1,2-TriphenyJethane
Triphenylethylene
Triphenylmethane
Triphenylmethanol
Triphenylmethylazide
Tri-n -propylamine
Tritriacontane
L-Tyrosine
Formula
1135
Continued
CAS Registry No.
Family
Page
C,H3 N 30 6
CHN3 0 6
C,H3N 30 7
C,HsN30 6
Cz7 H s7N
Cz4 H s1 N
CH140 3
Cll1H1SN
C19HlSN3
Cz4H 18
C19H 16O
C 1sH 1Z
CZOH 1S
CZOH 18
CZOH 16
CJ9HJ6
C19H 160
C19HlSN3
ClH21N
C33 lk!
ClH l l N03
99-35-4
517-25-9
29663-11-4
118-96-7
2044-22-6
1116-76-3
111-96-6
603-34-9
14309-25-2
612-71-5
76-84-6
217-59-4
5271-39-6
1520-42-9
58-72-0
519-73-3
76-84-6
14309-25-2
102-69-2
630-05-7
60-18-4
Nitros
Nitros
Nitros
Nitros
Amines
Amines
Ethers
Amines
Azides
Aromat02
Alcohols
Aromat02
Aromat02
Aromat02
Aromat02
Aromat02
Alcohols
Azides
Amines
n-Alkanes
Amino acids
1026
1022
1028
1027
987,988
987
930,931
988
1001
879
917
885
877
877
877
876
917
1001
987
835
1018
Cl l H 24
CllH200 4
C ll H 21 N
C ll H 2ZOZ
C l lH 240
Cll H 200 2
Cl l H 2ZO
C17H 2lI
Cll H 220 2
CllHz1N
1120-21-4
1852-04-6
2244-07-7
112-37-8
112-42-5
710-04-3
927-49-1
6742-54-7
112-37-8
2244-07-7
57-13-6
n-Alkanes
Acids
Nitriles
Acids
Alcohols
Esters
Ketones
AromatOl
Acids
Nitriles
Ureas
831
953
993,994
947
911
975
940
867
947
993,994
1011
109-52-4
108-29-2
542-28-9
110-59-8
72-18-4
3918-92-1
108-05-4
695-12-5
Acids
Esters
Esters
Nitrites
Amino adds
Amino adds
Esters
Cyclic03
U
Undecane
Undecanedioic acid
Undecanenitrile
Undecanoic acid
Undecanol
Undecanolactone
6-U ndecanone
Undecylbenzene
Undecylic acid
Undecylnitrile
Urea
C~N20
V
Valerie acid
-y- Valerolactone
8-Valerolactone
ValeronitriJe
L-Valine
Valylphenylalanine
Vinyl acetate
Vinylcyclobexane
CsH lOO2
CsHS02
CSHs02
CsH 9N
CSH Il N0 2
C14H:2oN2 0 3
C4H 6 0 2
CSH14
946
9'75
975
993
1016
1021
971
904
W,X,V,Z
J. Phys. Chern. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1136
4. Acknowledgements
The authors thank the NIST Standard Reference Data
Program for financial assistance and Mr. Barry Jacobs for
his technical assistance in the early stages of this research
project. The authors also thank Constance L. Seymour,
Judith T. Calabrese, and L. Diane Decker for their help
in the computer transfer and manipulation of this
manuscript for the Journal.
s.
References
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Garner, W.E., Abernethy, c.L., Proc. Roy. Soc. (Lon21 GAR/ABE
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23GIB/GIA
45, 93-104 (1923).
Andrews, D.H., J.Am. Chern. Soc. 48, 1287-1298
26AND
(1926).
26AND/LYN
26MAT
26RIN
26VER/HAR
27COO/COO
29LAN/BAY
29KEL
29KEL2
29KEL3
30DRU/FlA
Andrews, D.H., Lynn, G., and Johnston, J., J. Am.
Chern. Soc. 48, 1274-1287 (1926).
Mathews, J.H., J. Am. Chern. Soc. 48, 562-576 (1926).
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31DEE
31HUF/pAR
31MAT/FEH
31SMI/AND
31SMIJAND2
32HUF/BOR
32ROS
32SPAITHO
33FER/THO
33KOUUDO
33PAR/HUF
33RUZ/SCH
33VER/HAR
34HIR
34JAC/PAR
34KOUUDO
34MEH
34MEH2
34SCH
34TOM/TAK
35BRU
35MIL
35STI/HUF
36BEK/WOO
36BEN/CUT
36BEN/CUT2
36HUF/ELL
36KIS/RUH
36KIS/RUH2
(1930); see also Drucker, C., unpublished data in Lan-
30HUF/PAR
30HUF/PAR2
30PAR/HUF
30PAR/HUF2
30WAS
dolt-Bornstein, Aufl. 5, Ergb. II, p. 1650 (1931).
Huffman, H.M., Parks, G.S., and Daniels, AC., J.
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Parks, O.S., and Huffman, II.M., J. Am. Chcm. SUI,;.
52, 4381-4391 (1930).
Wassermann, A., Z. Physik. Chern. At51, 113-128
(1930).
31DEC
Dc"kc£~,
M., Bull. 3m;. Chim. &lges 40, 518-570
(1931).
31BEC2
Beckers, M., Bull. Soc. Chim. Belges 40, 571-610
(1931) •
36KURNOS
36PAR{fOD
36KHO/KAL
Deese, RF., Jr., J. Am. Chern. Soc. 53, 3673-3683
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Kauchuk S, (1),
36KURNOS
~fiPARrron
36PAR/TOD2
2~-?7
(19:::\fi).
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Nauk SSSR, Otdel. Mat. j Estestv. Nauk, SeT. }{him.
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
Schjanberg, E., Z. Physik. Chern. AI7S, 342-346
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36TRI
Trieschrnann, H.G., Z. Physik. Chern. B33, 283-289
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37AST!SIL
Aston, J.G., Siller, C.W., and Messerly, G.H., J. Am.
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37BAD
Badoche, M., Bull. Soc. Chim. France· [5J 4,549-558
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37CLI/KIS
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37DOUGRE
Dolliver, M.A., Gresham, T.L., Kistiakowsky, G.B.,
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(1937).
37GAUHIB
GaIJaugher, A.F., and Hibbert, H., J. Am. Chern. Soc.
59, 2521-2525 (1937).
37HUF/ELL
Huffman, H.M., and Ellis, E.L., J. Am. Chern. Soc. .59,
2150-2152 (1937).
37HUF/FOX
Huffman, H.M., Fox, S.W., and Ellis, E.L., J. Am.
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37MOU/DOD Moureu, H., and Dode, M., Bull. Soc. Chirn. France
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37PER
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37ROS/KNO
Rossini, F.D., and Knowlton, J.W., J. Res. Nat. Bur.
Standards 19, 249-262 (1937).
37SCH
Schjanberg, E., Z. Physik. Chern. A178, 274-281
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37STU
Stull, D.R., J. Am. Chern. Soc. 59, 2726-2733 (1937).
38CON/KlS
Conn, J.B., Kistiakowsky, G.B., and Smith, E.A., J.
Am. Chern. Soc. 60, 2764-2771 (1938).
38DOUGRE
Dolliver, M.A., Gresham, T.L., Kistiakowsky, G.B.,
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60, 440-450 (1938).
38EGA/KEM Egan, C.J., and Kemp, J.D., J. Am. Chern. Soc. 60,
2097-2101 (1938).
38HUF/FOX
Huffman, H.M." and Fox, S.W., J. Am. Chern. Soc. 60,
1400-1403 (1938).
38KEM/EGA Kemp. J.D., and Egan, C.J., J. Am. Chern. Soc. 60,·
1521-1525 (1938).
38KEN/SHO
Kennedy, W.D., Shorn ate, C.H., and Parks, G.S., J.
36SCH
40AST/KEN
4OAST/MES
40HUF/FOX
4OMOO/REN
40PIT
4OPIT2
41BAD
41HUF
41LIS
41NEUNEW
41PARIWES
41PIT/SCO
41PRO/ROS
41PROIROS2
41STO/FIS
42BAD
42CON/KIS
42HUF
42M'CE
420SB/DOE
42RIE
42WIL
43PIT/SCO
Am. Chem. Soc. 60, 1507 1509 (1938).
38SCH
38SCH2
38WOUWEG
39AST/EID
43PRO/GIL
(1938).
43RUE/HUF
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194-208 (1938).
Aston, J.G., Eidinoff, M.L., and Forster, W.S., J. Am.
44AST/SAG
39BUR
39BURITHO
39CON/KIS
39HUG/COR
39MUL/SCH
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44EIB
44GUT/SPI
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MO, (1944).
Guthrie, G.B., Spitzer, RW., and Huffman, H.M., J.
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44KNO/HUF
44MCD
44PRO/ROS
44PRO/ROS2
39PIII
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44ROT
44SCO/FER
39RAI
(1939).
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39RICIPAR
RichaldlKJIl, J.W., am} Park.:s, O.S., J. Am. Cht:lll. SU(;.
39SAT/SOG
61,3543-3546 (1939).
Satoh, S. and Sogabe, T., Sci. Pap. Inst. Phys. Chern.
Res. (Tokyo) 36, 97-105 (1939).
39SAT/S002
Satuh, S., alld Sugabt:, T., &;i. Pap. Iu:st Phy:s. Cht:DI.
Res. (Tokyo) 36, 449-457 (1939).
Aston, J.G., Kennedy, R.M., and Schurnann, S.C., J.
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62, 1917-1923 (1940).
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Chern. Soc. 62, 1505-1507 (1940).
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Badoche, M., Bull. Soc. Chim. France [5J 8, 212-220
(1941).
Huffman, H.M., J. Am. Chern. Soc. 63, 688-689
(1941).
Lister, M.W., J. Am. Chern. Soc. 63, 143-149 (1941).
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63, 2178-2182 (1941).
Parks, G.S., West, T.J., and Moore, G.E., J. Am.
Chern. Soc. 1133-1135 (1941).
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2419-2422 (1941).
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Huffman, H.M., J. Phys. Chern. 46, 885-891 (1942).
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(1938).
Schjanberg, E., Svensk. Kern. Tidr. SO, 102-106
Chem. Soc. 61, 1539 1543 (1939).
39BlA/GER
1137
45DAV/WIE
Knowlton, J.W., and Huffman, H.M, J. Am. Chern.
Soc. 66, 1492-1494 (1944).
McDonald, H.1., J. Phys. Chern. 48, 47-50 (1944).
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45GUT/PIT
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(1945).
Johnson, W.H., Prosen, EJ., and Rossini, F.D., J.
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207~-2079
45JOH/PRO
45PRO/OIL
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E. S. DOMALSKI AND E. D. HEARING
1138
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45PRO/ROS2 Prosen, EJ., and Rossini, F.D., J. Res. Nat. Bur. Standards 34, 263-269 (1945).
Scott, RB., Meyers, C.H., Rands, R.D., Jr., Brick45SCO/MEY
wedde, F.G., and Bekkedahl, N., J. Res. Nat. Bur.
Standards 35, 39-85 (1945).
Zhdanov, AK, Zhur. Obshch. Khirn. 15, 895-902
45ZHD
(1945).
Coops, J., Mulder, D., Dienske, J.W., and Srnitten46COO/MUL
berg, J., Rev. Trav. Chirn. 65, 128 (1946).
Crooks, D.A, and Feetharn, F.M., J. Chern. Soc. 89946CROIFEE
901 (1946).
Douglas, T.B., J. Am. Chern. Soc. 68, 1072-1076
46DOU
(1946).
Douslin, D.R, and Huffman, H.M., J. Am. Chern.
46DOU/HUF
Soc. 68, 1704-1708 (1946).
46DOU/HUF2 Douslin, D.R., and Huffman, H.M., J. Am. Chern.
Soc. 68, 173-176 (1946).
Johnson, W.H., Prosen, E.J., and Rossini, F.D., J.
46JOHIPRO
Res. Nat. Bur. Standards 36, 463-468 (1946).
Knowlton, J.W., Schieltz, N.C., and MacMillan, D., J.
46KNO/SCH
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Parks, G.S., West, T.H., Naylor, B.F., Fujii, P.S., and
46PAR/WES
McClaine, L.A, J. Am. Chern. Soc. 68, 2524-2527
(1946).
Pitzer, K.S., Guttman, L., and Westrum, E.F., Jr., J.
46PIT/GUT
Am. Chern. Soc. 68, 2209-2212 (1946).
Prosen, EJ., Johnson, W.H., and Rossini, ED., J.
46PRO/JOH
Res. Nat. Bur. Standards 36, 455-461 (1946).
Aston, J.G., and Szasz, G.J., J. Am. Chern. Soc. 69,
47AST/SZA
3108-3114 (1947).
Balson, E.W., Trans. Faraday Soc. 43, 54-60 (1947).
47BAL
Coops, J., Van Nes, K, Kentie, A, and Dienske. J.W.•
47COONAN
Rec. Trav. Chirn. 66, 113-130 (1947).
Johnson, W.H., Prosen, EJ., and Rossini, F.D., J.
47JOHIPRO
Res. Nat. Bur. Standards 38, 419-422 (1947).
47JOHlPR02 Johnson, W.H., Prosen, E.J., and Rossini, F.D., J.
Res. Nat. Bur. Standards 39, 49-52 (1947).
Jones, W.M., and Giauque, W.F., J. Am. Chern. Soc.
47JON/GIA
69, 983-987 (1947).
Ketelaar, J.AA, Van Velden, P.F., and Zalrn, P.,
47KETNAN
Rec. Trav. Chirn. 66, 721-732 (1947).
Osborne, N.S., and Ginnings, D.C., J. Res. Nat. Bur.
470SB/GIN
Standards 39, 453-477 (1947).
Schildknecht. C.E.. Zoss. AO.. and McKinley. C .•
47SCH/ZOS
Ind. Eng. Chem. 39, 180-186 (1947).
Stull, D.R., Ind. Eng. Chern. 39, 517 (1947).
47STU
Taylor, J. and Hall, C.R.L., J. Phys. & Coil. Chern. 51,
47TAY/HAL
593-611 (1947).
Todd, S.S., Oliver, G.D., and Huffman, H.M., J. Am.
47TOD/OLI
Chem. Soc. 69, 1519-15i5 (1947).
Wheeler, W.H., Whittaker, H., and Pike, H.H.M., J.
47WHEIWHI
Inst. Fuel 20. 137-156 (1947).
Coates, G.E., and Sutton, L.E., I. Chern. Soc. 118748CONSUT
1196 (1948).
Douglas, T.B., J. Am. Chern. Soc. 70, 2001-2002
48DOU
(1948).
Gordon, J. and Giauque, W.F., J. Am. Chern. Soc. 70,
48GOR/GIA
1506-1510 (1948).
Hubbard, W.N., Knowlton, J.W., and Huffman, H.M.,
48HUB/KNO
.T. Am. Chern. Soc., 70, 3259-3261 (1948).
48HUF/EAT
Huffman, H.M., Eaton, M., and Oliver, G.D., J. Am.
Chern. Soc. 70, 2911-2914 (1948).
48KUR
Kurbatov, V.Ya., Zhur. Obshch. Khim. 18, 372-389
(1948).
480LI/EAT
Oliver, G.D., Eaton, M., and Huffman, H.M., J. Am.
Chem. Soc. 70, 1502-1505 (1948).
Carson, AS., and Skinner, H.A, 1. Chern. Soc. 93649CAR/SKI
45PRO/ROS
49COUDEV
49DRE/MAR
49GEUSKI
49GINGOR
49HOLIDOR
49HUF/TOD
49JOHIPRO
49KIB/HUN
49KNO/ROS
49MED/THO
49PAR/HAT
49PAR/MOO
49PROIMAR
49SCO/GRO
49SCO/OLI
49SCO/WAD
49SEA/HOP
49SUN
49WAD/KNO
49WAD/SMI
49WIN/KUL
CoJeman, C.F., and De Vries, T., J. Am. Chem. Soc.
71,2839-2841 (1949).
Dreisbach, R.R, and Martin, R.A, Ind. Eng. Chern.
41, 2875-2878 (1949).
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2176-2181 (1949).
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2788-2792 (1949).
Huffman, H.M., Todd, S.S., and Oliver, G.D., J. Am.
Chern. Soc. 71, 584-592 (1949).
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Knowlton, J.W., and Rossini, F.D., J. Res. Nat. Bur.
Standards 43. 155-159 (1949).
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Parks, G.S., and Hatton, J.A, J. Am. Chern. Soc. 71,
2773-2775 (1949).
Parks, G.S., Moore, G.E., Renquist, M.L., Naylor,
B.F., McClaine, L.A., Fujii, P.S., and Hatton, J.A., J.
Am. chern. Soc. 71, 3386-3389 (1949).
Prosen. E.J .• Maron, F.W., and Rossini. P.o.• J. Res.
Nat. Bur. Standards 42, 269-277 (1949).
Scott, D.W., Gross, M.E., , OJiver, G.D., and Huffman, H.M., J. Am. Chem. Soc. 71, 1634-1636 (1949).
Scott, D.W., Oliver, G.D., Gross, M.E., Hubbard,
W.N., and Huffman, H.M., J. Am. Chern. Soc. 71,
2293-2297 (1949).
Scott, D.W., Waddington, G., Smith, J.C., and Huffman. RM., J. Am. Chern. Soc. 71, 2767-2773 (1949).
Sears, G.W., and Hopke, E.R., I. Am. Chern. Soc. 71,
1632-1634 (1949).
Sunner, S., Thesis, University of Lund, Sweden,
(1949).
Waddington, G., Knowlton, J.W., Scott, D.W:, Oliver,
G.D., Todd, S.S., Hubbard, W.N., Smith, J.C., and
Huffman, H.M., J. Am. Chern. Soc. 71, 797-808
(1949).
Waddington, G., Smith, J.C., Scott, D.W., and Huffman, H.M., J. Am. Chern. Soc. 71, 3902-3906 (1949).
Winstrom, L.O., and Kulp, L., Ind. Eng. Chern. 41,
15R4-25R6 (1949).
50AST/MAS
5OCOO/HOI
50COO/KAA
50SCO/FIN
50SCO/FIN2
50FOR/CAM
SOHUM/SPI
50KUR
50NIT/SEK
50NIT/SEK2
Aston, J.G., Mastrangelo, S.V.R., and Moessen,
G.W., J. Am. Chern. Soc. 72, 5287-5291 (1950).
Coops, J., and Hoijtink, G.J., Rec. Trav. Chim. 72,
358-367 (1950).
Coops, J. and Kaarsemaker, S., Rec. Trav. Chim. 69,
1364 (1950).
Scott, D.W., Finke, H.L., Gross, M.E., Guthrie, G.B.,
and Huffman, H.M., J. Am. Chern. Soc. 72, 2424-2430
(1950).
Scott, D.W., Finke, H.L., Hubbard, W.N., McCullough, J.P., Gross, M.E., Williamson, K.D., Waddington, G., and Huffman, H.M., J. Am. Chern. Soc. 72,
4664-4668 (1950).
Forziati, AF., Camin, D.L., and Rossini, F.D., J. Res.
Nat. Bur. Standards 45, 406-410 (1950).
Humphrey, C.L., and Spitz;e;c, R., J. ChCiIll. Pby:;. 18,
902 (1950).
Kurbatov, V.Ya., Zhur. Obshch. Khim. 20, 1139-1144
(1950).
Nitta, I., Seki, S., Mornotani, M., Suzuki, K, and Nakagawa, S., Proc. Japan Acad. 26, (10), 11-18 (1950).
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
50PAR/MOS
50PAR/MOS2
50PRI/SKI
50PRI/SKI2
50PRO/JOH
50SCO/FlN
50SCO/FlN2
51ASTIFIN
51AST/JAN
51BRY/HOW
51COUGIL
51EGElEMT
51FURIGIN
51FUR/MCC
51MAG/HAR
510Ll/GRI
51PROIMAR
51 ROB/JES
5ISCU/t<lN
52AST/ROC
Parks, G.S., Mosley, J.R., and Petersen, P.V., J.
Chern. Phys. 18, 152-153 (1950).
Parks, G.S., and Mosley, J.R., J. Am. Chern. Soc. 72,
1850 (1950).
Pritchard, H.O., and Skinner, H.A., J. Chern. Soc.
272-276 (1950).
'
Pritchard, H.O., and Skinner, H.A., J. Chern. Soc.
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52MCC/SCO
52MED/THO
52MORIPRI
52NEUJES
52PAR/MAN
52S<.;U/VUU
52SCO/FIN
52SCOIFIN2
52SPE/TAM
52VRI/HIL
53AIH
53AST/WOO
53BRNCAR
53BRNCLE
53BRAlCLE2
53BRAlCOT
53COO/HOI
53COO/HOI2
53COO/HOI3
53COO/MUL
Soc. 74, 2484-2486 (19.52).
52BRNCOT
:S2BRA/PLE
52BRE/DER
52ERD/JAG
52FIN/SCO
52GUT/SCO
52GUT/SC02
52HUB!FIN
52KANCOO
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53GRNSMI
53GROIOLI
53HRO/PIM
53MAN/ACQ
53MCC/SCO
53MED/THO
53PERIPIM
53RAT/GWI
53SCO/FIN
53SKU
1139
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54BJE/SMI
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54BRI/DEC
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54BRI/DEC2
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54GRNSMI
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54HAN/WAT Hancock, C.K, Watson, G.M., and Gilby, R.F., J.
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54HUB/KAT
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54HUBIKNO
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54HUB/WAD Hubbard, W.N., and Waddington, G., Rec. Trav.
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54MCC/FIN
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54MCC/FIN2
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54NIC/SZW
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54PAR/MAN
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55AIH
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55CAM/ROS
1173-1179 (1955).
55CUM/MCL Cummings, G.A.M., and Mclaughlin, E., J. Chern.
Soc. 1391-1392 (1955).
53SMI/BJE
55DRE
55FRAlPRO
55FRAlPR02
55HUB/SCO
55 MCC/FIN
55MED
55MED/THO
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55SCO/FIN
55STR/SKU
55STR/SKU2
55TAV/LAM
55TAY/JOH
55TAY/KIL
56BRE/UBB
56BUR/GOO
56CAM/ROS
56CHE/SKI
56FIN/SCO
56GRA
56HOUfYR
56KIR
56LAC/CAS
56LAC/KIA
56LAC/KIA2
56LI/PIT
56MAG
56MED(fHO
56NEU/MAR
56PAR!KEN
56PEN/SCO
56PIUSUT
56PRI/MUL
56ROS
56SCO/GOO
56SCO/MCC
56SCO/MCC2
56SMI
Scott, D.W., Finke, H.L., McCullough, J.P., Gross,
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
56SUZ/ONI
56TAV/LAM
56WIR/DRO
56YOU/KEI
57AND/COX
57BEN/BUS
57FAI/SKI
57FLI/SKI
57GRNPRA
57JAF/PRO
57KAM
57LAC/KIA
Suzuki, K.., Onishi, S., Koide, T., and Seld, S., Bull.
Chem. Soc. Japan 29, 127-131 (1956).
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65-88 (1956).
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Chern. 60, 917-919 (1956).
Young, J.A., Keith, J.E., Stehle, P., Dzornbak, W.C.,
and Hunt, H., Ind. Eng. Chern. 48,1375-1378 (1956).
Andon, R.J.L., Cox, J.D., Herington, E.F.G., Martin,
I.F., Trans. Faraday Soc. 53, 1074-1082 (1957).
Benson, S.W., and Buss, J.H., J. Phys. Chern. 61, 104109 (1957).
Fairbrother, D.M., Skinner, H.A., and Evans, F.W.,
Trans. Faraday Soc. 53, 779-783 (1957).
Flitcroft, T.L., Skinner, H.A., and Whiting, M.C.,
Trans. Faraday Soc. 53, 784-790 (1957).
Gray, P., and Pratt, M.W.T., J. Chern. Soc. 2163-2168
(1957).
Jaffe, I., Prosen, E.I., and Szwarc, M., I. Chern. Phys.
27, 416-420 (157).
van Kamp, A., Dissertation, Free University of Amsterdam, (1957).
Lacber, J.R., Kianpour, A., and Park, J.D., J. Phys.
58CAS/FLE3
Cass, R.C., Fletcher, S.E., Mortimer, C.T., Quincey,
P.G., and Springall, H.D., J. Chern. Soc. 2595-2597
(1958).
58COX/GUN
Cox, J.D., and Gundry, H.A., I. Chern. Soc. 1019-1022
(1958).
58FLI/SKI
Flitcroft, T.L., and Skinner, H.A., Trans. Faraday Soc.
54, 47-53 (1958).
Hildenbrand, D.L., Kramer, W.R., and Stull, D.R, J.
58HIL/KRA
Phys. Chern. 62, 958-959 (1958).
58HOY/PEP
Hoyer, H., and Peperie, W., Z. Electrochem. 61, 61-66
(1958).
58HUB/DOU Hubbard, W.N., Douslin, D.R., McCullough, J.P.,
Scott, D.W., Todd, S.S., Messerly, J.F., Hossenlopp,
lA., George, A., and Waddington, G., J. Am. Chern.
Soc. SO, 3547-3554 (1958).
58HUB/GOO
Hubbard, W.N., Good, w.n., and Waddington, G., J.
Phys. Chern. 62, 614-617 (1958).
58JAF
Jaffe, I., M.S. Thesis, University of Maryland, 1958.
58RAY/OGG
Ray, J.D., and Ogg, R.A., Jr., J. Chern. Phys. 31, 168171 (1958).
58RAY/OGG2 Ray, J.D., and Ogg, RA., Jr., J. Phys. Chern. 63, 15221523 (1958).
58SIN/HIL
Sinke, G.C., Hildenbrand, D.L., McDonald, R.A.,
Chem. 61, 1124 (1957).
57LAC/KIA2
57MCC/DOU
57MCC/FIN
57MCC/FIN2
57MCC/HUB
57MED{l'HO
57NIC
57PEN/KOB
57PUT/KIL
57SAG
57SCO/FIN
57SKU/STR
57SUN
57TAV/LAM
57TSU/HUN
58BAU/GUN
58BEN/BUS
58BIl)NOL
58CASIFLE
58CASIFLE2
Lacher, J.R., Kianpour, A., Montgomery, P., Knedler,
H., and Park, J.D., J. Phys. Chern. 61, 1125-1126
(1957).
Kramer, W.R., and Stull, D.R., J. Phy£. Chem. 62,
58MCClFlN
McCullough, J.P., Douslin, D.R., Messerly, J.F.,
HossenJopp. I.A., Kincheloe, T.C., and Waddington,
G., J. Am. Chern. Soc. 79, 4289-4295 (1957).
McCullough, J.P, Finke, H.L., Messerly, Kincheloe,
T.e., and Waddington, G., 1. Phys. Chern. 61. 11051116 (1957).
McCullough, J.P., Finke, H.L., Gross, M.E., Messerly,
I.F., and Waddington, G., J. Phys. Chern. 61, 289-301
(1957).
McCullough, J.P., Hubbard, W.N., Frow, F.R.,
Hossenlopp, I.A., Kincheloe, T.C., and Waddington,
G., I. Am. Chern. Soc. 79, 561-566 (1957).
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1075-1080 (1957).
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J.F., Pennington, R.E., Hossenlopp, lA., and Waddington, G., I. Am. Chern. Soc. 79, 1062-1068 (1957).
Skuratov, S.M., Strepikheev, A.A., and Kozina, M.P.,
Doklady Akad. Nauk SSSR 117, 452-454 (1957).
Sunner, S., Acta Chern. Scand.ll, 1766-17XX (1957).
Tavernier, P., and Lamouroux, M., Mem. poudres 39,
335-356 (1957).
Tsuzuki. T .. and Hunt. H .. 1. Phys. Chem. 61. 1668
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Bauder, A., and Gunthard, Hs.H., Helv. Chirn. Acta
41, 670-673 (1958).
Benson. S.W•• and Buss. J.H .• J. Chern. Phys. 29. 546572 (1958).
Billings, J.I., and Nolle, lChem. Phys. 29, 214-220
(1958).
Cass. R.C.• Fletcher. S.E.. Mortimer. C.T.• Quincey.
P.G., and Springall, H.D., J. Chern. Soc. 958-963
(1958).
Cass, R.C., Fletcher, S.~., Mortimer, C.T., Quincey,
P.G .• and SpringaU. H.D .. J. Chern. Soc. 1406-1410
(1958).
1141
1461-1462 (1958).
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58MCD
McDonald, R.A., Dow Chemical Company, Midland,
MI, private communication, 1958; see also 69STU/
WES.
58SCO/MCC
Scott, D.W., McCulIollgh, J.P., MeRl;erly, J.F., Pe-n-
58SIN/STU
58SKU/SHT
58WAD
58WAD2
59AIH
59BENffHO
59COUCAM
59DAV/JON
59EVA/FAI
59EVNSKI
59EVNSKI2
59FLEIMOR
59GOO/DOU
59GRAJWIL
59HIUMCD
59HIUMCD2
59MCC/DOU
nington, R.E., Hossenlopp, I.A., Finke, H.I., and
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E. S. DOMALSKI AND E. D. HEARING
1142
59MCC/PEN
59MCD/SHR
59SAV/GUN
59SCO/DOU
59SKI/SNE
\,
,
59SKI/SNE
59TAK/CHI
59WES
McCullough, J.P., Pennington, R.E., Smith, J.C.,
Hossenlopp, I.A., and Waddington, G., J. Am. Chern.
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2036-2038 (1959).
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J.P., J. Am. Chern. Soc. 81, 1015-1020 (1959).
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56, 1776-1783 (1959).
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55, 404-407 (1959).
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lapan 32, 84-88 ( 1 9 5 9 ) . " .
Westrum, E.F., Jr., Symposium Thermodynarn.
Fritzens-Wattens, Tirol, No. 36, llpp., (1959).
61COULAT
61COl)PER
61DAV/MAL
61GEL
61 GOO/LAC
61 GOO/LAC2
61GRE/WIN
61HUB/FRO
6OAND/BID
Andon, R_JL_, Biddiscombe, D.P., C.ox, J.D., Hand-
61HUF/GRO
61 KOZ/LUK
6OBAR/ROS
ley, R., Harrop, D., Herington, E.F.G., and Martin,
J.F., J. Chern. Soc. 5246-5254 (1960).
Bartolo, H.F., and Rossini, F.D., J. Phys. Chern. 64,
1686-1689 (1960).
6OBRO/ROS
6OCAM/ROS
6OCOO/KAM
6OCOX
6ODAV/THO
6ODON/SHO
6OHUT/COI
6OKAR/STR
6OKAR/STR2
6OKAR/STR3
Browne, C.C., and Rossini, F.D., 1. Phys.Chern. 64,
927-931 (1960).
Camin, D.L, and Rossini, F.D., J. Chern. Eng. Data 5,
368-372 (1960).
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B.l., and Dekker, H., Rec. Trav. Chirn. 79,1226-1234
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Cox, I.D., Trans. Faraday Soc. ,56, 959 96-1(1960).
Davies, M., and Thomas, G.H., Trans. Faraday Soc.,
56, 185-192 (1960).
Donovan, T.M., Shorn ate, C.H., and McBride, W.R.,
1. Phys. Chern. 64, 281-282 (1960).
Hutchens, J.O., Cole, AG., and Stout, J.W., J. Am.
Chern. Soc. 82,4813-4815 (1960).
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Azerb. SSR 16, 249-257 (1960).
Karasharli, K.A, and Strelkov, P.G., Dokl. Akad.
61 KOZ/SKU
61LAB/GRE
61LAB/ROS
61MAC/OHA
.60SKI/SNE
6OSPE/ROS
60TJE
6OVORIPRI
6OWOO/MUR
61BER/SCO
61BJE
61BJE2
61 BUS/MAC
61 CAR/CAR
61COUBON
Nicholson, G.R., J. Chern. Soc. 2377-2378 (1960).
Ponornarev, V.V., and Migarskaya, L.B., Zhur. Fiz.
Khirn. 34, 2506-2508 (1960).
Sk..ium:::r, H.A., amI Sm:::biuJI, A. TI aus. Faraday SU\;.
56, 1776-1783 (1960).
Speros, D.M., and Rossini, F.D., J. Phys. Chern. 36,
1723-1727 (1960).
Tjebbes, J., Acta Chern. Scand. 14, 180-188 (1960).
Vorob'eb, A.F., Privalova, N.M., Storozhenko, and
Skuratov, Doklady Akad. Nauk SSSR 135, 1131-1132
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Mackie, H., and O'Hare, P.A.G., Trans. Faraday Soc.
57, 1070-1074 (1%1).
61MAC/0HA2 Mackie, H., and O'Hare, P.AG.,Trans. Faraday Soc.
57, 1521-1526 (1961).
61MAC/0HA3 MackIe, H., and O'Hare, P.A.G., Trans. Faraday Soc.
57, 1873-1876 (1961).
61MAC/OHA4 Mackie, H., and O'Hare, P.AG., Trans. Faraday Soc.
57. 2119-2124 (1961).
61 MCC/FIN
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S.S., Messerly, J.F., Douslin, D.R., and Waddington,
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61MCc/GOO McCullough, J.P., and Good, W.D., 1. Phys. Chern. 65,
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60NIC
6OPON/MIG
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Pure Appl. Chern. 2, 133-135 (1961).
Colornina, M., Perez-Ossorio, R., Boned Corral, M.L.,
Panea, M., and Turrion, C., Anales Real Soc. Espan.
Fis. Quirn. B57, 665-672 (1961).
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Hubbard, W.N., Frow, F.R., and Waddington, G., J.
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1430-1432 (1961).
61POP
61ROC/ROS
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Rockenfeller, J.D., and Rossini, F.D., J. Phys. Chern.
65,267-272 (1%1).
61SCII/WAO
S(;hwabc:, K., and Wagnc:.-, W., Z. I3Ic:ktnx:hc:m.
~,
812-814 (1961).
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550 (1965).
61SNE/SKI
Snelson, A, and Skinner, H.A, Trans. Faraday Soc.
57,2125-2131 (1961).
61 STU/SIN
StulJ, D.R., Sinke, G.C., and McDonald, R.A, Pure
AppJ. Cbern. 2,315-322 (1961).
61WAl)SMI
Walsh, P.N., and Smith, N.O., 1. Chern. Eng. Data 6,
33-35 (1961).
62BED/EDM
Bedford, AF., Edmondson, P.B., and Mortimer, C.T.,
J. Chern. Soc. 2927-2931 (1962).
62BEN/AMA
Benson, S. W., and Amano, A., J. Chern. Phys. 36,
3464-3471 (1962).
62BEN/AMA2 Benson, S.W., and Amano, A., J. Chern. Phys. 37,197198 (1962).
Bittrich, HJ., Kauer, E., Kraft, M., Schoeppe, G.,
62BIT/KAU
SoelI, W., and Ullrich, A, J. Prakt. Chern. 17, [4], 250262 (1962).
Davies, J.V., and Sunner, S., Acta Chern. Scand. 16,
62DAV/SUN
1870-1876 (1962).
Lacina, J.L., Scott, D.W., and McCul62GOO/LAC. Good,
lough, J.P., J. Phys. Chern. 65, 1529-1532 (1962).
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1143
ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
62HAT/HIL
62KOI)MAR
62LAC/GOT
62MAC/MAY
62MACIMAY2
62MAC/MAY3
62MAC/OHA
62MAC/ZAK
62MAN/SUN
620ME
62PAR/MOS
62PON/ALE
62RABffEL
62RAY/GER
62ROZIAND
62SCOIDOU
62SCO/GOO
61SCO/GUT
62SCO/MES
62SEUSUN
62SINJHIL
62SKI
62STE/DOR
62WAD
62WEB/KIL
62WIB/BAR
63AND/COU
63AND/COU2
63ARM/MAR
63ASH/CAR
63BEDIBEE
Hatton, W.E., Hildenbrand, D.L, Sinke, G.C., and
Stull, D.R., J. Chern. Eng. Data 7, 229-231 (1962).
Kolesov, V.P., Martynov, AM., Shtekber, S.M., and
Skuratov, S.M., Zhur. Fiz. Khim. 36, 2078-2081
(1962).
\
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Faraday Soc. 58, 2348-2351 (1962).
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58, 230-237 (1962).
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58, 33-39 (1962).
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58, 1912-1915 (1%2).
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186J.:..1869 (1962).
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919-920 (1962).
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L.N., Zhur. Fiz. Khirn. 36,872-873 (1962).
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Akad. Nauk SSSR 147, 388-391 (1962).
Scott, D.W., Douslin, D.R, Finke, H.L., Hubbard,
W.N., Messerly, I.F., Hossenlopp, lA., and McCullough, J.P., J. Phys. Chern. 66, 1334-1341 (1962).
Scott, D.W., Good, W.D., Todd, S.S., Messerly, I.F.,
Berg, W.T., Hosseniopp, I.A, Lacina, J.L., Osborn,
A., and McCullough, J.P., I. Chern. Phys.36, 406-412
(1962).
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Berg, W.T., Hossenlopp, AI., and McCullough, J.P.,
1. Phys. Chern. 66, 911-914 (1962).
Scott, D.W., Messerly, I.F., Todd, S.S., Hossenlopp,
I.A-, DOllslin, D.R .• and Mcc.ulJough, J.P.• J. Chern.
Phys. 37, 867-873 (1962).
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829-834 (1962).
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Chern. Soc. 84, 3980-3981 (1962).
Andon, It.I.L., Counsell, J.F., Herington, E.F.G., and
Martin, I.F., Trans. Faraday Soc. 59,830-835 (1963).
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Faraday Soc. 59, 1555-1558 (1963).
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L.A:';
63BED/BEE2
63BID/HAN
63COUHUT
63COUHUTI
63HIR/HIL
63HUT/COL
63HUT/COL2
63KOIJZEN
63MAN/SUN
63MIL
630ET
63PAS/ALM
63PIUSKI
63PON/ALE
63PUY/BAL
63SCO/GOO
63SCO/HUB
63SUN
63TJE
63TJE2
64ADR/DEK
64BON/COL
64COUPER
64COuruR
64CHAJRAO
64GOO/LAC
64KEURIC
64KOZ/RAB
64LEB
64LEV/AND
64MAC/MCC
64MAC/OHA
64MCE/KIL
64NEL
Bedford, AF., Beezer, A.E., Mortimer, C.T., and
SpringaU, H.D., J. Chern. Soc. 3823-3828 (1963).
Biddiscombe, D.P., Handley, R, Harrop, D., Head,
AJ., Lewis, G.B., Martin, J.F., and Sprake, C.H.S., J.
Chern. Soc. 5764-6768 (1963).
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Chern. 67, 1852-1855 (1963).
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Puyo, 1., Balesdent, D., Niclause, M., and Dzierzynski,
M., Cornpt. Rend. 256, 3471-3473 (1963).
Scott, D.W., Good, W.D., Guthrie, G.B., Todd, S.S.,
Hossenlopp, LA, Osborn, AG., and McCullogh,I.P.,
J. Phys. Chern. 67, 685-689 (1963).
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~and.
11i,
g5~g57
(1%2).
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and TlIrrion, C., Anale" Real Soc. Espan. Fis. Quim.
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Boned
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Kozlov, N.A, and Rabinovich, lB., Trudy Khim.
Khim. Tekhnol. p.189 (1964); C.A. 63, 6387 (1964).
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1144
640ET
64PIUPEL
64SMI/GOR
64SWA/SIL
64VUK!RAS
64WIUSHI
65ADR/DEK
65ASH/CAR
65BAK/LIT
65BUC/HER
65CHA/ROS
65CLE/WUL
65COllPEL
65COU/GRE
65COU/HAL
65DAV/KYB
65FIN/HOS
65FIN/MES
65FRAlAST
65GOUWAL
65HUUREI
65KOL/MAR
E. S. DOMALSKI AND E. D. HEARING
Oetting, F.L., J. Chern. Phys. 41, 149-153 (1964).
Pilcher, G., Pell, A.S., and Coleman, D.J., Trans.
Faraday Soc. 60, 499-505 (1964).
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66COUSKI
660SB/DOU
66ROD/GOL
66SIN
66SKU/BON
66WAD
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
67WAK/INO
68ADNSUG
68AND/COU
68AND/COU2
68BAC/NOV
68BEN
68CHU/ARM
68COU/HAL
68COU/HAL2
68COU/LEE
68DES/WIL
68ELUCHR
68FUR/GOL
68HAM/FAG
68KOUSHT
68KOUfAL
68LEB/RYA
68LEB/RYA2
68PIH
68PIH/HEI2
68PIHILUO
68WAD
68WIB/FEN
69BEN/CRU
69COX/GUN
69FUR/GOL
69GOO
69G002
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69GOO/SMI
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69MAC/MCN
69MACISTE
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69MAN
69MOS/DEK
69PEP/LEB
69PEP/LEB2
69PIH/HEI
69PIH/KAN
69PIUFLE
69PLNGLA
69SHA
69SHI/MCN
69SKUIKOZ
69STU/WES
69STU/WES2
69WAD
70AND/COU
70BIR/SKI
70CHNMCN
7OCLE/WES
7OCON
7OCOX/PIL
70FIN/MCC
70FLE/PIL
70FUR/GOL
70000
700002
700001M00
70GOU/GIR
70HAR/HEA
1145
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1146
70HOW/WAD
70IRV/wAD
70KNO/MIR
70KOI.)PAP
70KOurOM
70KON/WAD
70KUZ/WAS
70LENNEL
70LUP
70MAC/STE
70MAN/RAP
70MES{fOD
70PRO{KRE
70SEL
70SEL2
70SHE/ROZ
70VAR/BEL
70WON/WES
71AND/CON
71BOY/SAN
71CAR/FIN
71CAR/WES
71CON/WAD
71COU/LEE
71DOM
71FLE/PIL
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71~OUIVA2
71 KOUVOR
71 KON/WAD
71KOZlfIM
71 KUS/WAD
71LEB/GUT
71LEB/KAT
71LEB/KAT2
71LEB/OLE
71LEB/RYA
71LENNEL
71MAN/RIN
71MATN'Y
71PIH/TOU
71RAP/WES
71 ROG/MCL
71SEL
71SEL2
71SE13
71SEL4
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71WON/WES
71YUKIBIR
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71ZWO/WIL
72ADNSUG
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72CHAIBES
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72COULAY
71 G002
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71GOO/MOO
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72GAR/HUS
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M.L., Krasulin, A.P., Sevruk, V.M., and Sokolov,
N.N., Zhur. Fiz. Khim. 64,2360-2365 (1990).
Leitao, M.L.P., Pilcher, G., and Yang Meng-Yan, J.
Chern. Thermodynam. 22, 885-891 (1990).
Leitao, M.L.P., Pilcher, G., Acree, W.E., Jr.,
Zvaigzne, AI., Tucker, S.A, and Ribeiro Da Silva,
M.D.M.C., J. Chern. Thermodynam. 22, 923-928
(1990).
Yang Meng-yan and Pilcher, G., J. Chern. Thermodynam. 22, 893-898 (1990).
Messerly, J.F., Todd, S.S., Finke, H.L., Lee-Bechtold,
S.H .. Guthrie. G.B .. Steele. W.V .• and Chirico. R.D.,
J. Chern. Thermodynam. 22, 1107-1128 (1990).
Ribeiro Da Silva, M.A.V., Matos, M.A.R, and Monte,
M.J.S., J. Chern. Thermodynam. 22, 609-616 (1990).
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I.A, and Smith, N.K., AIChE Symposium Series 86,
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Phys. & Chern. Ref. Data 19, 719-762 (1990).
Chirico, R.D., Knipmeyer, S.E., Nguyen, A., and
Steele, W.V., J. Chern. Thermodynam. 23, 759-779
(1991).
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Chern. Ref. Data 20, 1313-1325 (1991).
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Chern. Ref. Data 20, 275-347 (1991).
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Phys. & Chern. Ref. Data 20, 405-444 (1991).
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Zhur. Fiz. Khim. 65, 51-54 (1991).
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Chern. Thermodynam. 24, 213-216 (1992).
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of alkanes and cycloalkanes", pages 215-287, Chern.
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Thermodynam. 24, 1311-1318 (1992).
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J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1152
Appendix 1. Groups Derived from Thermodynamic Data
for a Single Compound as Its Source
Groups which have emerged from a thermodynamic
value for single compound and which are not cyclic structures are characterized by having residuals equal to zero
and are listed below in Table 1-1. Cyclic compound
which reqllires a ring strain correction and result in having zero residuals are excuded from this list but can be
found in Table 2. Also excluded from this list are any
TABLE
1-1. Groups derived from data on a single compound
Group
.I Dhuc:: r.hc:am Rof
n~t~
molecular corrections, such as the cis correction, ortho,
meta. andpara corrections, and corrections for functional
groups on adjacent carbon atoms. Compounds which can
be described by a single group and cannot be estimated
by group additivity, such as methane, formaldehyde, acetonitrile, nitromethane, methyl chloride, etc., are also
found in Table 2.
Source compound
C-(H)(C)z(C,)
3- Methyl-l-butyne
C-(C):,!(C,):,!
3,3-DjmethyJpent~-1 ,4-djyne
Cd-(C)(CB )
C-(Hh(Cd)(CS )
C-(H)(C)(Cd ) (Cs )
C-(0)3(C)
CO-(H)(CO)
CO-(H) (Cd)
CO-(H)(Cs )
CO-(C,,)(CO)
CO-(C)(CO)
C-(C)2(CN)2
C-(C)3(CN)
C-(CBh(N.,)
C-(H)(C)2(NA)
Cs-(CNO)
C-(Hh(Cs )(N0 2)
S-(H)(CB)
C-(H)2(CS )(S)
S-(CBh
S-(CB)(S)
a-Methyl styrene
2-Propenylbenzenc
1-Methyl-2-propenyl-bcnzene
1,1,1-Trimethoxyethane
Glyoxal
trans -2-Butenal
Benzaldehyde
Benzil
Biacetyl
2,2-Dimcthylpropane-l,3-dinitrile
2,2-Dimethyl propanenitrile
Triphcnylmethyl azide
D iisopropyldiazene
1,4-Benzodinitrile N -oxide
N itromethylbenzene
Benzenethiol
Benzyl mercaptan
Diphenyl sulfide
Dipheny\ disulfide
C-(C)3(SO)
tert-Dutyl ethyl sulfoxide
S02-(Cdh
SOr(CBh
S02-( C B )(S02)
Divinyl sulfone
Diphenyl sulfone
Diphenyl disulfone
CO-(C)(P)
Acetyl fluoride
C,-(CI)
C-(Hh(CB)(CI)
CO-(C) (Cl)
CO-(CB)(CI)
C,-(Br)
C-(Hh(CB)(Br)
CO-(C)(Br)
C-(C)3(I)
Ct-(I)
C-(Hh(CB)(I)
CO-(C)(I)
C-(H)(C)(CI)(F)
C-(H)(C)(Br)(CI)
C-( C)(Br)(F)z
Cd-(CI)(F)
l-Chloropropyne
Benzyl chloride
Acetyl chloride
Benzoyl chloride
1-Bromopropyne
Benzyl bromide
Acetyl bromide
2- Iodo-2- methyl pTOpane
1-Iodopropyne
Benzyl iodide
Acetyl Iodide
l-Chloro-l-f1uoroethane
1,2-Dibromo-l ,2-dichloro-ethane
1,2-Dibromotetrafluoro-ethane
Chlorotrifluoroethylene
Vnl. ?? Nn. 4.
1~A~
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1153
Appendix 2. Comparison of Literature Data for Enthalples and Entropies of
Fusion and Enthalpies of Vaporization with the Estimated Differences for
[a.HO(liq) - afHO(g)], [afHO(solid) - afHO(liq)], and {SO(solid) - SO(liq)], at 298.15 K
We have shown that internal consistency exists when
comparisons are made between literature data for enthalpies and entropies of fusion and vaporization and the
estimated differences for [~fH°(liq)
AfHO(g)],
[~fHO(solid) - ~fHO(liq)], and [SO(solid) - S°(1iq)], at
298.15 K.
Tables 2-1, 2-2, and 2-3 compare recommended val:ues for the standard enthalpy of vaporization at 298.15 K
from 85MAJ/SVO, and differences between [~rH°(1iq) ~fHO(g)] from 86TRC and 69STU/WES with our estimated difference for [~fHO(liq) - ~fHO(g)] for n -alkanes,
thiols, and alkyl sulfides. General agreement is obseIVed,
usually within less than 1.0 kJ'mol-I, and shows that
Avapfr = [AfHO(liq) - ~fHO(g)] provides a measure of
internal consistency for group additivity as applied to
these homologous series.
Tables 2-4 and 2-5 compare literature data for 25
ference of [SO(solid) - S°(1iq)J from the two columns on
the right in Table 2-5 results in an average deviation of
±4.7 J·mol-1·K- 1.
Table 2-6 gives a comparison of literature values for
~varE° corrected to 298.15 K with our estimated difference of [~fHO(liq) AfHO(g)]; the two columns on the right
of Table 2-6 should be compared, which result in an average deviation of ± 1.6 kJ·mol- l • The equation used tc
correct data on ~varE° at the boiling temperature (Tb) to
298.15 K is:
organic compounds with their enthalpies and entropies of
corrected to 298.15 K because the former also contains
conributions for the entropy of compression, RlnP, and
fusion, corrected to 298.15 K, with our estimated differences for [~fHO(solid) - ~fHO(liq)] and [SO(soJid) S°(liq)l.
Equations used to correct ~fuJr and AfusSo from the
melting temperature (Tm) to 298.15 K are:
tlfuJr at 298.15 K
AfuJr at Tm + (ACp )(298.15 - Tm)
AfusSO at 298.15 K
AfusSO at Tm
+ (LlCp )ln(298.15ITm),
where ~Cp is the difference between Cp(Jiq) and
Cp (solid) over the temperature range from T m to
298.15 K.
Comparison of AruRo corrected to 298.15 K with our
estimated difference of [~fHO( solid) - ~fHO(1iq)] from
the two columns on the right in Table 2-4 results in an
average deviation of ± 2.7 kJ·mol- l . A similar comparison of ~fusSo corrected to 298.15 K with our estimated dif-
where ~Cp is the difference between Cp(Jiq) and Cp(g)
over the temperature range from Tb to 298.15 K.
Please note that our estimated [SO(g) - SO(liq)] at
298.15 is not comparable to the entropy of vaporization
for the difference between the ideal and real gas entropies at 298.15 K.
Although the heat capacity in the gas, liquid, and solid
phases appears to have a linear character within a given
phase at 298.15 K, the experimental heat capacity difference between the liquid/solid phases does not correlate
well with the estimated [Cp(liq) - Cp(solid)] at 298.15 K
for several reasons, such as: (1) the inexactness of extrapolation of ACp at the melting or boiling temperatures to
298.15 K, especially if Tm or Tb issignifcantly far from
298.15 K, (2) premelting phenomena in the region before
reaching Tm, (3) solid/solid phase or lambda transitions
near T m , (4) the non-linearity of heat capacity with temperature in the condensed phase, and (5) minima or maxima in the heat capacity between T m and Tb for some
organic liquids.
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1154
TABLE 2-1. Comparison of literature data for [.:1 rHO(liq) - .:1rHO(g)] at 298.15 K and enthalpies of vaporization corrected to 298.15 K with estimated
[.:1rHO(liq) - aJlO(g)] for n -alkanes
n-Alkane
!:"vapI-fO
(85MAJ/SVO)
kJ'mol- 1
19.99
26.75
31.73
36.66
41.53
46.43
51.39
56.43
61.51
66.43
71.30
76.11
81.38
86.02
Butane
Pentane
Hexane
Heptane
Octane
Nonane
Decane
Undecane
Dodecane
Tridecane
Tetradecane
Pentadecane
Hexadecane
Heptadecane
Octadecane
.:1rH°(I-g)a
(86TRC)
kJ'mol- 1
21.74
26.73
31.74
36.57
41.51
46.44
51.37
56.35
61.30
66.36
71.09
76.19
81.38
86.02
91.07
.:1rH°(l-g)a
(69STU/WES)
kJ'mol- 1
21.46
26.78
31.63
36.61
41.51
46.44
51.38
56.27
60.67
66.19
71.13
76.15
83.01
85.94
93.97
.:1rHO(I-g)8
(this work)
kJ'mol- 1
20.90
26.00
31.10
36.20
41.30
46.40
51.50
56.60
61.70
66.80
71.90
77.00
82.10
87.20
92.30
[.:1 cHO(liq) - .:1tHO(g)]
°afH°(l-g)
TABLE 2-2. Comparison of literature data for [.:1 rHO(liq) - .:1rHO(g)] at 298.15 K and enthalpies of vaporization corrected to 298.15 K with estimated
[.:1rHO(Jiq) - .:1rHO(g)] for n -alkanethiols
Thiol
.:1v8pIfD
(85MAJ/SVO)
kJ'mol- 1
Methanethiol
Ethanethiol
Propanethiol
Butanethiol
Pentanethiol
Hexanethiol
Decanethiol
8.:1 rH°(l-g)
27.52
32.05
37.70
41.26
65.48
=
.:1 rH°(l-g)a
(86TRC)
kJ'mol- 1
23.80
27.30
32.00
36.50
42.00
45.80
65.50
.:1rHO(I-g)a
( 69STU/WES)
kJ'mol- 1
23.81
27.53
32.00
36.57
41.13
46.61
65.10
.:1cHo(l-g)a
(this work)
kJ'mol- 1
23.93
27.53
32.63
36.73
42.83
47.93
68.33
[.:1rHO(Jiq) - .:1rHO(g)]
TABLE 2-3. Comparison of literature data for [a rHO(liq) - acHO(g)] at 298.15 K and emhalpies of vaporization corrected to 298.1.' K with estimated
[.:1cHO(liq)
acHO(g)] for alkyl sulfides
Sulfide
avaJIo
(85MAJ/SVO)
kJ'mol- 1
Dimethyl
Methyl ethyl
Methyl propyl
Methyl n -butyl
Methyl tert -butyl
Methyl pentyl
Diethyl
Ethyl propyl
Ethyl n -butyl
Ethyl tert -butyl
°.:1 rHO(I- g) =
27.99
31.99
36.31
41.50
35.90
45.25
35.88
40.01
45.25
acH°(l-J;!;)
(86TRC)
kJ'mol- 1
27.90
31.90
36.30
40.70
35.90
45.00
35.90
40.10
45.20
39.90
.:1rH°(l-g)
(69STU/WES)
kJ'mol- 1
27.87
31.97
36.28
40.71
35.82
45.19
35.86
40.08
45.10
39.33
aJl°{l-g)
(this work)
kJ'mol- 1
27.87
31.47
36.57
40.67
34.89
46.77
35.07
40.17
45.27
38.48
[.:1cH°(liq) - .:1rHO(g)]
J. PhV8. Chem. Ref. Data. Vol. 22. No.4. 1993
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1155
TABLE 2-4. Comparison of literature data for enthalpies of fusion with estimated [AfHO(soIid) - AcHO(liq)] at 298.15 K
AfuJr
at Tm
Compound
Reference
correction
kJ'mol- 1
kJ'mol- 1
Hexane
Heptane
2,2,4·Trimethyl·pentane
Hexadecane
Octadecane
Benzene
Toluene
Naphthalene
Butanol
Hexanol
Tetradecanol
1,6·Hexanediol
Phenol
Diphenyl ether
Benzophenone
Acetic acid
Propionic acid
Tetradecanoic acid
Hexadecanoic acid
Benzoic acid
Aniline
Benzonitrile
Methyl phenyl sulfide
Chlorobenzene
Bromobenzene
a
13.08
14.04
9.21
53.36
60.48
9.87
6.64
18.23
9.37
15.38
49.40
22.60
11.51
17.22
18.19
11.72
10.66
45.10
53.71
18.00
10.54
10.98
14.84
9.56
10.70
(ACp)(AT)
46DOU/HUF
61HUF/GRO
40PIT
.54f'lN/GRO
57MES/GUT
480LI/EAT
62SCO/GUT
57MCC/.FIN
65COU/HAL
29KEL2
91STE/CHI
91STE/CHI
63AND/COU
51FUR/GIN
83DEK/VAN
82MAR/AND
82MAR/AND
82SCH/MIL2
82SCH/MIL2
51 FUR/MCC
62HAT/HIL
84LEB/BYK
74MES/FIN
37:)]"U
75MAS/SCO
AfuJr
298.15 K
kJ'mol- 1
5.15
6.52
3.95
18.23
20.56
13.16
0.50
53.86
-0.23
0.06
5.50
-U.47
4.32
3.08
-0.77
-1.00
-1.03
-0.11
-1.66
0.30
1.21
-0.67
-0.86
-5.64
1.70
0.73
2.18
60.25
9.93
12.14
17.76
13.69
18.46
48.63
21.60
10.48
17.11
16.53
12.02
11.87
44.43
52.85
12.36
12.24
11.71
17.02
lU.H4
12.46
1.2H
1.76
AfHO(s _1)8
298.15 K
(this work)
kJ'mol- 1
12.98
16.66
10.71
4Y.7H
57.14
9.78
12.16
16.50
11.85
19.21
48.65
25.44
9.04
14.01
18.00
-0.13
3.63
44.11
51.47
12.01
10.50
9.33
16.87
7.95
10.80
AcHO(s-l) == [AcHO(solid) - AcHO(Jiq)]
TABLE 2-5. Comparison of literature data for entropies of fusion with estimated [SO(solid) SO(liq)] at 298.15 K
Compound
il.fus,S°
at Tm
Reference
J·mol-1·K-l
Hexane
Heptane
2,2,4-Trimethyl-pentane
Hexadecane
Octadecane
Benzene
Toluene
Naphthalene
Butanol
Hexanol
Tetradecanol
1,6-Hexanediol
Phenol
Diphenyl ether
Benzophenone
Acetic acid
Propionic acid
Tetradecanoic acid
Hexadecanoic acid
Benzoic acid
Aniline
Benzonitrile
Methyl phenyl sulfide
Chlorobenzene
Bromobenzene
73.55
76.90
55.56
183.15
204.60
35.40
37.25
51.57
50.79
68.11
158.84
71.75
36.66
57.38
56.67
40.46
42.19
137.79
160.02
45.51
39.46
42.16
57.85
41.93
44.15
46DOU/HUF
61HUF/GRO
40PIT
54FIN/GRO
57MES/GUT
480LI/EAT
62SCO/GUT
57MCC/FIN
65COU/HAL
29KEL2
91STE/CHI
91STE/CHI
63AND/COU
51FURIGIN
83DEKIVAN
82MAR/AND
82MAR/AND
82SCH/MIL2
82SCHlMIL2
51FUR/MCC
62HAT/HIL
84LEB/BYK
74MES/FIN
37STU
75MAS/SCO
(ACp)ln(T/Tm)
Arus,S°
298.15 K
J·mol-J·K-l
J·mol-1·K-l
21.97
27.64
17.51
1.70
-0.77
0.21
23.62
-1.45
18.25
11.81
-2.52
-3.26
-3.36
-0.32
-4.11
1.03
4.42
-2.15
-2.71
-16.36
6.02
2.62
7.88
4.90
6.54
95.52
104.54
73.07
184.85
203.83
35.61
60.87
50.12
69.04
79.92
156.32
68.49
33.30
57.06
52.56
41.49
46.61
135.64
157.31
29.15
45.48
44.78
65.73
46.83
50.69
SO(s-l)a
298.15 K
(this work)
J·mol-1·K-l
90.70
100.07
69.96
184.40
203.14
36.72
63.31
49.88
68.48
87.22
162.18
71.78
33.69
57.01
43.70
58.84
161.91
180.65
45.45
44.90
42.70
51.00
aso(s-I) = [SO(solid) - SO(Jiq)]
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1156
TABLE 2-6. Comparison of literature data for enthalpies of vaporization with: estimated [AfHO(Jiq) - AfHO(g)] at 298.15 K
Compound
AV8plfO
at Tb
Reference
kJ'mol- 1
Hexane
Heptane
2,2,4-Trimethyl-pentane
Hexadedine
Octadecane
Benzene
Toluene
Naphthaleneb
Butanol
Hexanol
Tetradecanolb
1,6-Hexanediol
Phenolb
Diphenyl ether
Benzophenone
Acetic acid
Propionic acid
Tetradecanoic acidb
Hexadecanoic acidb
Benzoic acidb
Aniline
Benzonitrile
Methyl phenyl sulfide
Chlorobenzene
Bromobenzene
aAfHo(s-l) = [AfHO(solid)
bSublimation (c/g)
31.00
(ACp)(AT)
kJ'mol- 1
470SB/GIN
470SB/GIN
40PIT
72MOR
45PRO/ROS2
470SB/GIN
45PRO/ROS2
63MIL
66WAD2
66WAD2
91S1E/CHI
4.24
91STE/CHI
45.69
23.70
141.00
153.55
42.44
35.19
6OAND/BID
72MOR2
83DEK/VAN
22.97
8.5MAJ/SVO
27.9U
85MAJ/SVO
61DAV/MAL
61DAV/MAL
72MOR2
85MAJ/SVO
59EVA/SKI
.72G002
85MAJ/SVO
85MAJ/SVO
AvBpI·r
at 298 K
kJ'mol- 1
31.54
36.54
35.24
81.38
90.88
33.84
37.99
72.42
52.30
61.63
104.90
1U2.9U
68.66
65.98
76.68
51.60
55.00
13.39
5.81
89.50
55.83
55.48
54.31
41.00
41.31
AfHO(I-g)B
at 298 K
(this work)
kJ'mol- 1
31.10
36.20
36.26
82.10
92.30
33.90
38.08
70.24
50.62
60.82
101.62
9U.54
69.60
65.83
75.50
48.82
51.00
151.33
168.89
91.60
55.70
56.87
52.47
43.42
44.70
AfHO(liq)]
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1157
Appendix 3. Comparison between Second-Order Group Additivity Approach (Benson)
and the Extended Second-Order Group Additivity Approach (Pedley)
A group-additivity scheme has been developed for the
estimation of enthalpies of formation in the gas phase at
298.15 K and 101.325 kPa by J. B. Pedley, R. D. Naylor,
and S. P. Kirby (86PED/NAY, Chapters 2, 3, and 4)
which extends the molecular parameterization of an
organic compound in contrast to the limited parameterization used by Benson (76BEN). The more comprehensiveaccount of nearest- and next-to-nearest-neighbQ.f.
interactions by 86PED/NAY is expected to lead to
smaner differences between experimental and estimated
values. Because of a higher degree of parameterization
and specificity, the scheme becomes more complex. An
example of the more comprehensive parameterization
can be shown in an examination of the -CHz- increment
in hydrocarbons. The second-order approach of developed by Benson (76BEN) uses the notation: C-(H)2(C)2,
which means that a carbon atom with two hydrogen
atoms is also bonded to two other carbon atoms. No re-
Pedley estimation scheme and using the one in this work
developed by Benson and co-workers, with experimentally determined values. Also, provided are selected
enthalpies of formation from the tables of thermodynamic properties of hydrocarbons and related
compounds compiled in the Thermodynamics Research
Center (TRC) at Texas A&M University (86TRC) {or
comp~rison with the experimental values used in this
work. The difference between the dtHOexpt'J and
dfHOest'd from (86PED/NAY) and this work shows average deviations of 0.6 and 0.5 kJ/mol, respectively. We feel
that a different set of 20 or more hydrocarbons would
give about the same kind of average deviations. We
conclude from Table 3-4 that the Pedley approach with
extended parameterization of groups and group values
shows about the same overa]] differences in the estimated
enthalpies of formation when compared to those calculated in this work.
strit..:lioll is placed upon the kind of carbon atoms the
Table 3-5 is simiJar to Table 3-4 except that alcohols,
-CH z- is bonded to in the Benson scheme's notation 'and
there is only one assigned value for a given property' for
the ga!\ pha!':e. For example, a value of 20.63 kJ/molhas
been used for /lfH o in the gas phase for C-(H)2(C)2 by
76BEN and also in this work.
The group additivity estimation scheme developed by
(86PED/NAY) allows one to specify the nearest and
next-ta-nearest neighbors in an explicit manner and,
hence, has the quality of an extended second-order or
third-order approach. The codes used by (86PED/NAY)
are different than those used by Benson and are shown in
Table 3-1. In Table 3-2, one observes that groups other
than -CH2- also have a significant number of extended
parameters for their molecular description. Using the
-CH2- increment as an example, one finds that 86PEDI
NAY uses the notation: 2(1 1) for -CH2- and has assigned 20 possible choices to it for hydrocarbons for
estimating the enthalpy of formation in the gas phase.
The 20 choices specify discrete carbon groups attached to
the -CH2- group and are shown in Table 3-3. Each of the
discrete values for the -CH2- has the intrinsic quality of
accommodating the interactions between two- and threecentre groups. thus. accounting for their differences.
Table 3-4 compares estimated values for the enthalpy
of formation of 20 hydrocarbons consisting of some alkanes. alkenes, and alkynes in the gas phase, using the
ethers, ketones, and acids form the basis of the comparison. In Table 3-5, the difference between the dfHoexpt'l
and dfHOest'd from 86PED/NAY and thi!\ work gives
average deviations of 1.8 and 1.2 kJ/mo] , respectively.
Here again, in Table 3-5 the differences reflected in the
average deviations suggest that about the same kind of
general agreement between experimental and estimated
/lrHo,s are found as a result of extended parameterization
of groups and group values.
The estimation method developed by (86PED/NA Y) is
clearly described, very systematic, and very scrupulous in
its accounting of groups and group interactions.
However, from the limited testing and comparisons which
we have carried out, we do not see any significant
improvement in the differences between experimental
and estimated values for the enthalpies of formation in
the gas phase. There are differences in the common base
of comparison with respect to experimental values as
listed in Tables 3-4 and 3--5, however, these tend to be
generally smalL We have retained any bias in the choice
of experimental values used by 86PED/NAY and those
used in this work. The selected values for /lfHo,s from
TRC (86TRC. 86TRC2) makes for another interesting
comparison with both experimental and estimated values.
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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E. S. DOMALSKI AND E. D. HEARING
1158
TABLE 3-1. Group and group codes for aliphatic hydrocarbons and
aliphatic oxygen compounds (86PED/NAY)
Group name
Group
Pedley code
methyl
methylene
tertiary C
quaternary C
ethenic C
subst. ethenic C
acetylenic C
subst. acetylenic C
allenic
hydroxylOH
ether 0
ketone CO
acid COOH
-CH3
>CH2
>CH>C<
=CH2
=CHsCH
=C=C=
-OH
>0
>CO
-COOH
2
3
4
5
6
7
8
9
01
02
K2
01(K2)
1
TABLE 3-2. Group comparisons for aliphatic hydrocarbons and
aliphatic organic oxygen compounds
Group
-CH3
-CHr
-CH<
>C<
primary-DH
secondary -DH
tertiary -DH
ether 0
ketone CO
acid -COOH
Corrections for:
Alkane gauche
Alkene gauche
1,4 repulsion
1,5 repulsion
methyl group
repulsion
alkene cis
No. of groups needed
TABLE 3-3. Group specificity and values for bonding of -cHr to two
carbon atoms in aliphatic hydrocarbons (86PED/NAY)
Pedley
notation
for -CHr
specific group
equivalent
group value
(kJ/mol)
l)a
CH3-CH2-CH3
1)
2)
1)
2)b
3)
1)
2)
3)
4)
-CH~H~H3
= CH-CH2-CH =
=r-CH2-CHJ
-20.90
-20.80
-20.80
-20.20
-20.10
-18.70
-19.60
-16.80
-7.50
4.00
-20.40
-21.00
-22.10
-19.10
-19.20
-19.60
2(7 2)
=r-CHz-CHr
-23.00
2(1
2(2
2(2
2(3
2(3
2(3
2(4
2(4
2(4
2(4
2(6
2(6
2(6
2(6
2(6
2(7
1)
2)
3)
4)C
6)
1)
-CH~H2-CHr
> CH-CH2-CH3
>CH-CH~Hr
> CH-CH 2-CH <
~C-CH2-CH3
~C-CH~Hr
~C-CH~H<
~C-CH~~
= CH-CH2-CH3
= CH-CH 2-CH r
=CH-CH~H<
=CH-CHrC~
Benson
Pedley
This work
2(7 3)
=y-CHz-CH<
-IS.50
1
1
1
1
1
1
1
1
1
2
1
24
19
14
4
4
2
12
10
4
1
1
1
1
1
1
1
1
1
2
2(7 4)
=y-CHrC~
-12.00
2(9 1)
=C-CH2-CH3
-20.30
1
0
0
0
0
0
0
1
1
0
0
4
1
0
1
1
0
1
a2(11) means a methylene group (2) bonded to two methyl (1) groups.
This group identifies propane explicitly.
bz(3 2) means a methylene group (2) bonded to a tertiary carbon atom
(3) and another methylene group (2), as in 2-methylpentane.
C2(6 4) means a methylene group (2) bonded to a substituted ethenic
group (6) and a quaternary carbon atom (4). as in
4,4-dimethylpentene-l.
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ESTIMATION OF THERMODYNAMIC PROPERTIES OF ORGANIC COMPOUNDS
1159
TABLE 3-4. Comparison of enthalpies of formation in the gas phase at 298.15 K (in kJ/mol) (alkanes, alkenes, alkynes)
A,H°expt'1
(this work)
A,H°selected
(86TRC)
-83.8
-146.9
-174.8
-172.1
-205.9
-83.85
-146.82
-174.77
-172.09
-205.85
-83.82
-146.76
-174.55
-171.97
-205.81
octane
-208.6
-208.27
-208.75
-208.6
-208.30
2-methylheptane
decane
dodecane
-215.4
-249.5
-289.7
-215.35
-249.66
-290.87'1"
-215.35
-249.46
-290.72
-216.0
-250.2
-291.8
-214.99
-249.56
-290.82
hexo.dcco.ne
-374.8
-374.76'
-374.17
375.0
-374.34
I-butene
1-hexene
trans -3-hexene
trans-4,4-dimethyl-2-pentene
l-octene
2-methyl-3-ethyl-1-pentene
I-decene
I-hexadecene
I-butyne
2-butyne
0.1
-43.5
-54.4
-88.8
-81.4
-100.3
-123.4
-248.5
165.2
145.7
-0.54
-41.51
-53.89
-88.78,
-82.93
-100.29
-123.34
-249.16
165.23
145.14
-0.54
-41.5
-52.3
-90.2
-83.6
-100.7
-124.7
-248.6
165.23
145.9
0.1
-42.1
-53.8
-87.9
-83.7
-100.3
-125.3
-250.1
165.2
145.6
-0.50
-41.76
-53.39
-87.95
-83.02
-101.47
-124.28
-248.06
166.64
145.68
Compound
ethane
pentane
2-methylpentane
3-methylpentan'e
2,2-dimethyl-pentane
average deviation
TABLE
AJfOexpt'l
(86PED/NAY)
0.55
AfHoexpt'1
(86PED/NAY)
-83.8
-146.2
-174.4
-171.6
-204.4
J(
fltH°expt'l
(this work)
AcHOselected
(86TRC2)
-275.01
-292.90
-294.70
-315.90
-355.60
-396.60
-252.10
-274.60
-292.88
-295.58
-316.80
-357.00
-397.40
-252.0
ArlfOest'd
(86PED/NAY)
-275.0
-292.9
-294.7
-315.8
-355.5
-396.4
-252.1
\lipmpyl ether
-292.9
-293.10
-293.1
-294.9
diisopropyl ether
di-tert -butyl ether
2-pentanone
-319.2
-362.0
-259.0
-319.40
-362.00
-259.05
-319.4
-362.0
-258.9
-318.9
-362.0
-259.1
2·heXilllune
-279.8
-279.79
-279.0
-279.9
2-methyl-3-pentanone
5·nonanone
6-undecanone
propanoic acid
butanoic acid
pentanoic acid
octanoic acid
dodecanoic acid
-286.1
-344.9
-387.4
-453.5
-475.8
-491.9
-554.3
-642.0
-286.10
-344.94
-387.41
-455.70
-475.80
-496.30
-553.90
-642.00
-286.1
-344.9
-385.1
-452.8
-473.6
-497.
-553.
-640.
-286.1
-340.1
-381.7
-451.7
-472.0
-492.8
-555.2
-638.4
1.84
-84.52
-146.41
-173.73
-171.47
-204.78
(in kl/mol) (alcohols, ethers, ketones, ocids)
I-butanol
2-butanol
1-pentanol
1-hexanol
1-octanol
1-decanol
diethyl ether
average deviation
A;fOest'd
(this work)
0.47
3-5. Comparison of enthalpies of formation in the gas phase at 298.15
Compound
fl;fOest'd
(86PED/NAY)
-275.0
-292.9
-295.8
-316.6
-358.2
-399.8
-252.1
AcHOest'd
(this work)
-275.75
-292.84
-296.38
-317.01
-358.27
-399.53
-251.74
-293.00
-318.42
-363.34
-259.66
-280.29
-286.06
-343.39
-384.65
-455.64
-476.27
-496.90
-558.79
-641.31
1.21
J. Phys. Chem. Ref. Data, Vol. 22, No.4, 1993
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