Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the to...

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Published inMolecules Vol. 22; no. 7; p. 1059
Main Authors Naef, Rudolf, Acree, William
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 25.06.2017
MDPI
Subjects
Algorithms
enthalpy of solvation
enthalpy of sublimation
enthalpy of vaporization
Entropy
entropy of fusion
group-additivity method
Liquid Crystals - chemistry
Solvents - chemistry
Thermodynamics
total phase-change entropy
tpc entropy
enthalpy of sublimation
enthalpy of solvation
enthalpy of vaporization
total phase-change entropy
tpc entropy
group-additivity method
entropy of fusion
Online AccessGet full text
ISSN1420-3049
1433-1373
1420-3049
1433-1373
DOI10.3390/molecules22071059

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Abstract The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q2) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R2 of 0.6066.
AbstractList The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q²) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R² of 0.6066.The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q²) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R² of 0.6066.
The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q2) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R2 of 0.6066.
The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit ( ²) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol ( = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol ( = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol ( = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K ( = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K ( = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient ² of 0.6066.
Author Acree, William
Naef, Rudolf
AuthorAffiliation 1 Department of Chemistry, University of Basel, Basel 4003, Switzerland
2 Department of Chemistry, University of North Texas, Denton, TX 76203, USA; acree@unt.edu
AuthorAffiliation_xml – name: 1 Department of Chemistry, University of Basel, Basel 4003, Switzerland
– name: 2 Department of Chemistry, University of North Texas, Denton, TX 76203, USA; acree@unt.edu
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  surname: Naef
  fullname: Naef, Rudolf
– sequence: 2
  givenname: William
  orcidid: 0000-0002-1177-7419
  surname: Acree
  fullname: Acree, William
BackLink https://www.ncbi.nlm.nih.gov/pubmed/28672839$$D View this record in MEDLINE/PubMed
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Cites_doi 10.1016/j.jct.2017.02.010
10.1021/ci049943w
10.1021/je030236t
10.1021/acs.jpca.7b00579
10.1016/j.jct.2016.11.027
10.1016/j.tca.2009.05.007
10.1021/je049656o
10.1016/j.jct.2016.12.012
10.1016/j.fluid.2016.11.010
10.1007/s10973-016-6071-9
10.1039/P29920001181
10.1016/j.jct.2016.09.026
10.1021/je030231w
10.1039/f19827803397
10.1021/je60063a005
10.1021/je020215j
10.1021/je5009729
10.1021/ci00053a005
10.1016/j.jct.2016.07.037
10.1016/j.jct.2016.10.010
10.1016/j.tca.2009.05.008
10.1016/j.fluid.2012.01.022
10.1021/acs.jced.5b00892
10.1134/S0036024416050253
10.1016/j.molliq.2017.04.083
10.1021/acs.cgd.5b00237
10.1063/1.2955570
10.1063/1.3309507
10.1021/acs.jpca.7b01177
10.1021/je7005852
10.1016/j.jct.2016.07.015
10.1021/je060360n
10.1002/jps.2600830806
10.1016/j.jct.2016.05.017
10.1021/je500358r
10.1016/j.molliq.2017.04.049
10.1021/ja00518a014
10.1016/j.molliq.2015.05.024
10.1021/acs.jpca.6b08027
10.1021/je500110d
10.1021/acs.jced.6b00576
10.1021/ci600402n
10.1016/j.chemosphere.2016.05.014
10.1021/acs.cgd.6b00612
10.1023/A:1025615914620
10.1016/j.tca.2015.10.009
10.1016/j.tca.2016.03.013
10.1021/ci030304f
10.3390/molecules201018279
10.1002/jcc.540090111
10.1021/je800442s
10.1016/j.tca.2016.02.008
10.1007/s10973-015-4800-0
10.1021/js9901007
10.1021/acs.jpca.7b00275
10.1016/j.tca.2016.06.014
10.1016/j.jct.2016.07.038
10.1016/0301-4622(82)80026-4
10.1021/acs.jced.5b00606
10.1002/jcc.540070419
10.1063/1.556045
10.1007/s10765-013-1404-4
10.1021/ja00179a044
10.1016/j.jct.2015.02.015
10.1063/1.1901689
10.1139/v88-096
10.1007/s11224-013-0262-9
10.1016/j.jct.2016.10.026
10.1039/b104682a
10.1016/0021-9614(84)90172-1
10.1007/BF00646936
10.1016/j.jct.2016.05.007
10.1021/je2007742
10.1021/acs.jced.5b00737
10.1016/j.tca.2016.05.001
10.1016/j.fluid.2016.10.026
10.1021/je0301747
10.1007/s11172-016-1524-7
10.1246/bcsj.20160026
10.1021/acs.jced.7b00083
10.1039/a802717j
10.1007/s10973-017-6404-3
10.1002/jps.22803
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Keywords enthalpy of sublimation
enthalpy of solvation
enthalpy of vaporization
total phase-change entropy
tpc entropy
group-additivity method
entropy of fusion
Language English
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PublicationDecade 2010
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PublicationPlace_xml – name: Switzerland
– name: Basel
PublicationTitle Molecules
PublicationTitleAlternate Molecules
PublicationYear 2017
Publisher MDPI AG
MDPI
Publisher_xml – name: MDPI AG
– name: MDPI
References Nagrimanov (ref_53) 2016; 101
Badea (ref_74) 2011; 56
Gobble (ref_31) 2016; 61
Ghose (ref_4) 1987; 27
Kozlovskiy (ref_32) 2015; 86
Catalan (ref_70) 1992; 7
Abraham (ref_17) 2001; 3
Roux (ref_9) 2008; 37
Chickos (ref_12) 2004; 49
Althoff (ref_40) 2017; 121
Keating (ref_28) 2017; 107
Chickos (ref_60) 2009; 495
Freitas (ref_51) 2016; 102
Eckert (ref_64) 2016; 630
Carvalho (ref_59) 2016; 105
Chickos (ref_13) 2004; 49
Stimson (ref_75) 1974; 19
Oliveira (ref_35) 2016; 157
Costa (ref_33) 2016; 102
Rojas (ref_29) 2017; 650
Sun (ref_7) 2004; 44
Cabani (ref_20) 1981; 10
Carletta (ref_67) 2015; 15
ref_68
Nagrimanov (ref_54) 2016; 638
Forte (ref_66) 2012; 318
Carvalho (ref_50) 2017; 121
Abboud (ref_48) 2016; 89
Zaitseva (ref_26) 2016; 120
Gobble (ref_24) 2014; 59
Gobble (ref_27) 2013; 24
Zhang (ref_84) 2015; 211
Miller (ref_5) 1979; 101
Simmons (ref_34) 2017; 110
Goodrich (ref_38) 2016; 61
Flores (ref_56) 2016; 102
Blokhina (ref_65) 2015; 622
Miller (ref_6) 1990; 112
Guenthner (ref_62) 2016; 16
Miroshnichenko (ref_25) 2016; 65
Maxwell (ref_36) 2012; 101
Zielenkiewicz (ref_82) 2005; 50
Chickos (ref_11) 2008; 53
Zielenkiewicz (ref_80) 2003; 48
Trache (ref_63) 2013; 34
Chickos (ref_21) 1999; 28
Portnova (ref_45) 2016; 90
Oliveira (ref_58) 2016; 101
Abraham (ref_18) 1999; 88
Jover (ref_19) 2004; 44
Kaliner (ref_43) 2017; 433
Abraham (ref_15) 1993; 22
Abraham (ref_16) 1994; 83
Naef (ref_1) 2015; 20
Panneerselvam (ref_30) 2009; 495
ref_78
Zhao (ref_85) 2004; A113
Ghose (ref_3) 1988; 9
Starzewski (ref_77) 1984; 16
Teplitsky (ref_79) 1982; 15
Chickos (ref_10) 2008; 53
Wilson (ref_14) 2015; 60
Spencer (ref_71) 1988; 66
Batov (ref_76) 2003; 73
Rouw (ref_73) 1982; 78
Acree (ref_22) 2006; 35
Almeida (ref_23) 2016; 107
Wang (ref_61) 2017; 238
Lepori (ref_46) 2017; 62
Artigas (ref_44) 2017; 433
Mintz (ref_69) 2007; 47
Ghose (ref_2) 1986; 7
Nagrimanov (ref_57) 2017; 128
Blokhina (ref_55) 2017; 105
Freitas (ref_39) 2017; 121
Zhou (ref_83) 2017; 236
Gobble (ref_41) 2014; 59
Mori (ref_37) 2016; 61
Lopes (ref_52) 2017; 104
Zielenkiewicz (ref_81) 2004; 49
ref_49
Gatta (ref_72) 2007; 52
Acree (ref_8) 2010; 39
Brunetti (ref_42) 2016; 636
Lima (ref_47) 2017; 121
References_xml – volume: 110
  start-page: 65
  year: 2017
  ident: ref_34
  article-title: Enthalpy of vaporization and vapor pressure of whiskey lactone and menthalactone by correlation gas chromatography
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2017.02.010
– volume: 44
  start-page: 1098
  year: 2004
  ident: ref_19
  article-title: Determination of Abraham Solute Parameters from Molecular Structure
  publication-title: J. Chem. Inf. Comput. Sci.
  doi: 10.1021/ci049943w
– volume: 49
  start-page: 620
  year: 2004
  ident: ref_13
  article-title: Vapor Pressures and Vaporization Enthalpies of the n-Alkanes from C31 to C38 at T = 298.15 K by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je030236t
– volume: 121
  start-page: 2475
  year: 2017
  ident: ref_47
  article-title: Effect of Confined Hindrance in Polyphenylbenzenes
  publication-title: J. Phys. Chem. A
  doi: 10.1021/acs.jpca.7b00579
– volume: 107
  start-page: 18
  year: 2017
  ident: ref_28
  article-title: Vapor pressures and vaporization enthalpy of (−) α-bisabolol and (dl) menthol by correlation gas chromatography
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.11.027
– volume: 495
  start-page: 1
  year: 2009
  ident: ref_30
  article-title: Enthalpies of vaporization of N,N-dialkyl monamides at 298.15K
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2009.05.007
– volume: 50
  start-page: 1139
  year: 2005
  ident: ref_82
  article-title: Thermodynamic Investigation of Uracil and Its Halo Derivatives. Enthalpies of Solution and Solvation in Methanol
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je049656o
– volume: 107
  start-page: 42
  year: 2016
  ident: ref_23
  article-title: Vapour pressures and phase transition properties of four substituted acetophenones
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.12.012
– volume: 433
  start-page: 40
  year: 2017
  ident: ref_43
  article-title: Thermochemical properties of different 1-(R-phenyl)-1H-imidazoles
  publication-title: Fluid Phase Equilib.
  doi: 10.1016/j.fluid.2016.11.010
– volume: 128
  start-page: 1535
  year: 2017
  ident: ref_57
  article-title: Benchmarking thermochemical experiments and calculations of nitrogen-containing substituted adamantanes
  publication-title: J. Thermal. Anal. Calorim.
  doi: 10.1007/s10973-016-6071-9
– volume: 7
  start-page: 1181
  year: 1992
  ident: ref_70
  article-title: Towards a solvent acidity scale: The calorimetry of the N-methyl imidazole probe
  publication-title: J. Chem. Soc. Perkin Trans. 2
  doi: 10.1039/P29920001181
– volume: 22
  start-page: 73
  year: 1993
  ident: ref_15
  article-title: Scales of Hydrogen-bonding: Their Construction and Application to Physicochemical and Biochemical Processes
  publication-title: Chem. Rev.
– volume: 104
  start-page: 281
  year: 2017
  ident: ref_52
  article-title: Thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.09.026
– volume: 49
  start-page: 1197
  year: 2004
  ident: ref_81
  article-title: Vapor Pressures, Molar Enthalpies of Sublimation, and Molar Enthalpies of Solution in Water of 5-(Trifluoromethyl)uracil
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je030231w
– volume: 78
  start-page: 3397
  year: 1982
  ident: ref_73
  article-title: Solvation and Hydrophobic Hydration of Alkyl-substituted Ureas and Amides in N,N-Dimethylformamide + Water Mixtures
  publication-title: J. Chem. Soc. Faraday Trans. 1
  doi: 10.1039/f19827803397
– volume: 19
  start-page: 354
  year: 1974
  ident: ref_75
  article-title: Calorimetric Investigation of Salt-Amide Interactions in Aqueous Solution
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je60063a005
– volume: 48
  start-page: 1132
  year: 2003
  ident: ref_80
  article-title: Vapor Pressures, Molar Enthalpies of Sublimation, and Molar Enthalpies of Solution in Water of Selected Amino Derivatives of Uracil and 5-Nitrouracil
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je020215j
– volume: 60
  start-page: 202
  year: 2015
  ident: ref_14
  article-title: Vaporization, Sublimation, and Fusion Enthalpies of Some Saturated and Unsaturated Long Chain Fatty Acids by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je5009729
– volume: 27
  start-page: 21
  year: 1987
  ident: ref_4
  article-title: Atomic Physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
  publication-title: J. Chem. Inf. Comput. Sci.
  doi: 10.1021/ci00053a005
– volume: 102
  start-page: 378
  year: 2016
  ident: ref_33
  article-title: Fluorination effect on the thermodynamic properties of long-chain hydrocarbons and alcohols
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.07.037
– volume: 105
  start-page: 37
  year: 2017
  ident: ref_55
  article-title: Sublimation thermodynamics of four fluoroquinolone antimicrobial compounds
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.10.010
– volume: 495
  start-page: 5
  year: 2009
  ident: ref_60
  article-title: Total phase change entropies and enthalpies. An update on fusion enthalpies and their estimation
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2009.05.008
– volume: 318
  start-page: 89
  year: 2012
  ident: ref_66
  article-title: A favourable solubility of isoniazid, an antitubercular antibiotic drug, in alternative solvents
  publication-title: Fluid Phase Equil.
  doi: 10.1016/j.fluid.2012.01.022
– volume: 61
  start-page: 1524
  year: 2016
  ident: ref_38
  article-title: Vaporization Enthalpies and Vapor Pressures of Some Insect Pheromones by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/acs.jced.5b00892
– volume: 90
  start-page: 990
  year: 2016
  ident: ref_45
  article-title: Temperature Dependences of Saturated Vapor Pressure and the Enthalpy of Vaporization of n-Pentyl Esters of Dicarboxylic Acids
  publication-title: Russ. J. Phys. Chem. A
  doi: 10.1134/S0036024416050253
– volume: 238
  start-page: 470
  year: 2017
  ident: ref_61
  article-title: Measurement and correlation of solubility of 2-chloro-3-(trifluoromethyl)pyridine in pure solvents and ethanol + n-propanol mixtures
  publication-title: J. Mol. Liq.
  doi: 10.1016/j.molliq.2017.04.083
– volume: 15
  start-page: 2461
  year: 2015
  ident: ref_67
  article-title: Solid-State Investigation of Polymorphism and Tautomerism of Phenylthiazole-thione: A Combined Crystallographic, Calorimetric, and Theoretical Survey
  publication-title: Cryst. Growth Des.
  doi: 10.1021/acs.cgd.5b00237
– volume: 37
  start-page: 1855
  year: 2008
  ident: ref_9
  article-title: Critically Evaluated Thermo-chemical Properties of Polycyclic Aromatic Hydrocarbons
  publication-title: J. Phys. Chem. Ref. Data
  doi: 10.1063/1.2955570
– volume: 39
  start-page: 043101
  year: 2010
  ident: ref_8
  article-title: Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies from 1880 to 2010
  publication-title: J. Phys. Chem. Ref. Data
  doi: 10.1063/1.3309507
– volume: 121
  start-page: 2603
  year: 2017
  ident: ref_40
  article-title: Application of the Transpiration Method to Determine the Vapor Pressure and Related Physico-Chemical Data of Low Volatile, Thermolabile, and Toxic Organo(thio)phosphates
  publication-title: J. Phys. Chem. A
  doi: 10.1021/acs.jpca.7b01177
– volume: 53
  start-page: 481
  year: 2008
  ident: ref_10
  article-title: Hypothetical Thermodynamic Properties: Vapor Pressures and Vaporization Enthalpies of the Even n-Alkanes from C40 to C76 at T = 298.15 K by Correlation-Gas Chromatography. Are the Vaporization Enthalpies a Linear Function of Carbon Number?
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je7005852
– volume: 102
  start-page: 287
  year: 2016
  ident: ref_51
  article-title: Comprehensive thermophysical and thermochemical studies of vanillyl alcohol
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.07.015
– volume: 52
  start-page: 419
  year: 2007
  ident: ref_72
  article-title: Thermodynamics of Solvation of Urea and Some Monosubstituted N-Alkylureas in Water at 298.15 K
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je060360n
– volume: 83
  start-page: 1085
  year: 1994
  ident: ref_16
  article-title: Hydrogen-bonding. 32. An Analysis of Water-Octanol and Water-Alkane Partitioning and the ΔlogP Parameter of Seiler
  publication-title: J. Pharm. Sci.
  doi: 10.1002/jps.2600830806
– volume: 101
  start-page: 130
  year: 2016
  ident: ref_53
  article-title: Adamantanes: Benchmarking of thermochemical properties
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.05.017
– volume: 59
  start-page: 2551
  year: 2014
  ident: ref_24
  article-title: Evaluation of the Vaporization Enthalpies and Liquid Vapor Pressures of (R)-Deprenyl, (S)-Benzphetamine, Alverine, and a Series of Aliphatic Tertiary Amines by Correlation Gas Chromatography at T/K = 298.15
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je500358r
– volume: 236
  start-page: 298
  year: 2017
  ident: ref_83
  article-title: Solubility and dissolution thermodynamic properties of 2-Cyano-4′-methylbiphenyl in binary solvent mixtures
  publication-title: J. Mol. Liq.
  doi: 10.1016/j.molliq.2017.04.049
– volume: 101
  start-page: 7206
  year: 1979
  ident: ref_5
  article-title: A new empirical Method to calculate Average Molecular Polarizabilities
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja00518a014
– volume: 211
  start-page: 527
  year: 2015
  ident: ref_84
  article-title: Solubility of cyclohexyl-phosphoramidic acid diphenyl ester in selected solvents
  publication-title: J. Mol. Liq.
  doi: 10.1016/j.molliq.2015.05.024
– volume: 120
  start-page: 8419
  year: 2016
  ident: ref_26
  article-title: Benchmark Thermondynamic Properties of Methyl- and Methoxy-Benzamides: Comprehensive Experimental and Theoretical Study
  publication-title: J. Phys. Chem. A
  doi: 10.1021/acs.jpca.6b08027
– volume: 59
  start-page: 1353
  year: 2014
  ident: ref_41
  article-title: Vapor Pressures and Vaporization Enthalpies of a Series of Dialkyl Phthalates by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je500110d
– volume: 62
  start-page: 194
  year: 2017
  ident: ref_46
  article-title: Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/acs.jced.6b00576
– volume: 47
  start-page: 115
  year: 2007
  ident: ref_69
  article-title: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model
  publication-title: J. Chem. Inf. Model.
  doi: 10.1021/ci600402n
– volume: 157
  start-page: 25
  year: 2016
  ident: ref_35
  article-title: Study on the volatility of halogenated fluorenes
  publication-title: Chemosphere
  doi: 10.1016/j.chemosphere.2016.05.014
– volume: 16
  start-page: 4082
  year: 2016
  ident: ref_62
  article-title: Organic Crystal Engineering of Thermosetting Cyanate Ester Monomers: Influence of Structure on Melting Point
  publication-title: Cryst. Growth Des.
  doi: 10.1021/acs.cgd.6b00612
– volume: 73
  start-page: 511
  year: 2003
  ident: ref_76
  article-title: Group Contributions to the Enthalpy Characteristics of Solutions of Formic and Acetic Acid Amides in Water-1,2-Propanediol Mixtures
  publication-title: Russ. J. Gen. Chem.
  doi: 10.1023/A:1025615914620
– volume: 622
  start-page: 97
  year: 2015
  ident: ref_65
  article-title: Studying the sublimation thermodynamics of ethionamide and pyridinecarbothioamide isomers by transpiration method
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2015.10.009
– volume: 650
  start-page: 123
  year: 2017
  ident: ref_29
  article-title: Enthalpies of fusion, vaporisation and sublimation of crown ethers determined by thermogravimetry and differential scanning calorimetry
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2016.03.013
– volume: 44
  start-page: 748
  year: 2004
  ident: ref_7
  article-title: A universal molecular descriptor system for prediction of LogP, LogS, LogBB, and absorption
  publication-title: J. Chem. Inf. Comput. Sci.
  doi: 10.1021/ci030304f
– volume: 20
  start-page: 18279
  year: 2015
  ident: ref_1
  article-title: A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability
  publication-title: Molecules
  doi: 10.3390/molecules201018279
– volume: 9
  start-page: 80
  year: 1988
  ident: ref_3
  article-title: Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modeling hydrophobic interactions
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.540090111
– volume: 53
  start-page: 2432
  year: 2008
  ident: ref_11
  article-title: Hypothetical Thermodynamic Properties: Vapor Pressures and Vaporization Enthalpies of the Even n-Alkanes from C78 to C92 at T = 298.15 K by Correlation-Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je800442s
– volume: 630
  start-page: 50
  year: 2016
  ident: ref_64
  article-title: Solid liquid phase diagrams of binary fatty acid mixtures—Palmitic/stearic with oleic/linoleic/linolenic acid mixture
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2016.02.008
– volume: 121
  start-page: 1059
  year: 2017
  ident: ref_39
  article-title: Energetic effects of alkyl groups (methyl and ethyl) on the nitrogen of the morpholine structure
  publication-title: J. Therm. Anal. Calorim.
  doi: 10.1007/s10973-015-4800-0
– volume: 88
  start-page: 868
  year: 1999
  ident: ref_18
  article-title: The Correlation and Prediction of the Solubility of Compounds in Water using an amended Solvation Energy Relationship
  publication-title: J. Pharm. Sci.
  doi: 10.1021/js9901007
– volume: 121
  start-page: 2980
  year: 2017
  ident: ref_50
  article-title: Energetic Effect of the Carboxylic Acid Functional Group in Indole Derivatives
  publication-title: J. Phys. Chem. A
  doi: 10.1021/acs.jpca.7b00275
– volume: 638
  start-page: 80
  year: 2016
  ident: ref_54
  article-title: Six-membered ring aliphatic compounds: A search for regularities in phase transitions
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2016.06.014
– volume: 102
  start-page: 386
  year: 2016
  ident: ref_56
  article-title: Thermochemical and theoretical study of 2-oxazolidinone and 3-acetyl-2-oxazolidinone
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.07.038
– volume: 15
  start-page: 139
  year: 1982
  ident: ref_79
  article-title: Thermochemistry of aqueous Solutions of alkylated Nucleic Acid Bases. IV. Enthalpies of 5-Alkyluracils
  publication-title: Biophys. Chem.
  doi: 10.1016/0301-4622(82)80026-4
– volume: 61
  start-page: 370
  year: 2016
  ident: ref_37
  article-title: Vaporization, Sublimation Enthalpy, and Crystal Structures of Imidazo[1,2-a]pyrazine and Phthalazine
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/acs.jced.5b00606
– volume: 7
  start-page: 565
  year: 1986
  ident: ref_2
  article-title: Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships I. Partition coefficients as a measure of hydrophobicity
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.540070419
– volume: 28
  start-page: 1535
  year: 1999
  ident: ref_21
  article-title: Estimating Solid-Liquid Phase Change Enthalpies and Entropies
  publication-title: J. Phys. Chem. Ref. Data
  doi: 10.1063/1.556045
– volume: 34
  start-page: 226
  year: 2013
  ident: ref_63
  article-title: Study of (Solid–Liquid) Phase Equilibria for Mixtures of Energetic Material Stabilizers and Prediction for Their Subsequent Performance
  publication-title: Int. J. Thermophys.
  doi: 10.1007/s10765-013-1404-4
– volume: A113
  start-page: 67
  year: 2004
  ident: ref_85
  article-title: Thermochemical properties and non-isothermal decomposition reaction kinetics of 3,4-dinitrofurazanfuroxan (DNTF)
  publication-title: J. Hazard. Mat.
– volume: 112
  start-page: 8533
  year: 1990
  ident: ref_6
  article-title: Additivity methods in molecular polarizability
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja00179a044
– volume: 86
  start-page: 65
  year: 2015
  ident: ref_32
  article-title: Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2015.02.015
– volume: 35
  start-page: 1051
  year: 2006
  ident: ref_22
  article-title: Phase Change Enthalpies and Entropies of Liquid Crystals
  publication-title: J. Phys. Chem. Ref. Data
  doi: 10.1063/1.1901689
– volume: 66
  start-page: 562
  year: 1988
  ident: ref_71
  article-title: Solvation of urea and methyl-substituted ureas by water and DMF
  publication-title: Can. J. Chem.
  doi: 10.1139/v88-096
– volume: 24
  start-page: 1903
  year: 2013
  ident: ref_27
  article-title: Some thermodynamic properties of benzocaine
  publication-title: Struct. Chem.
  doi: 10.1007/s11224-013-0262-9
– volume: 105
  start-page: 267
  year: 2016
  ident: ref_59
  article-title: Calorimetric and computational studies for three nitroimidazole isomers
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.10.026
– volume: 3
  start-page: 3732
  year: 2001
  ident: ref_17
  article-title: Partition of solutes from the gas phase and from water to wet and dry di-n-butyl Ether: A linear free energy relationship analysis
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/b104682a
– volume: 16
  start-page: 331
  year: 1984
  ident: ref_77
  article-title: Enthalpies of vaporization of some N-alkylamides at 298.15 K
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/0021-9614(84)90172-1
– volume: 10
  start-page: 563
  year: 1981
  ident: ref_20
  article-title: Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution
  publication-title: J. Sol. Chem.
  doi: 10.1007/BF00646936
– volume: 101
  start-page: 115
  year: 2016
  ident: ref_58
  article-title: Thermodynamic properties of 2,7-di-tert-butylfluorene—An experimental and computational study
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2016.05.007
– volume: 56
  start-page: 4778
  year: 2011
  ident: ref_74
  article-title: Hydration of Thiourea and Mono-, Di-, and Tetra-N-Alkylthioureas at Infinite Dilution: A Thermodynamic Study at a Temperature of 298.15 K
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je2007742
– volume: 61
  start-page: 896
  year: 2016
  ident: ref_31
  article-title: The Vaporization Enthalpy and Vapor Pressure of Fenpropidin and Phencyclidine (PCP) at T/K = 298.15 by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/acs.jced.5b00737
– volume: 636
  start-page: 71
  year: 2016
  ident: ref_42
  article-title: Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
  publication-title: Thermochim. Acta
  doi: 10.1016/j.tca.2016.05.001
– volume: 433
  start-page: 126
  year: 2017
  ident: ref_44
  article-title: Thermophysical study of 2-acetylthiophene: Experimental and modelled results
  publication-title: Fluid Phase Equilib.
  doi: 10.1016/j.fluid.2016.10.026
– volume: 49
  start-page: 77
  year: 2004
  ident: ref_12
  article-title: Vapor Pressures and Vaporization Enthalpies of the n-Alkanes from C21 to C30 at T = 298.15 K by Correlation Gas Chromatography
  publication-title: J. Chem. Eng. Data
  doi: 10.1021/je0301747
– volume: 65
  start-page: 1876
  year: 2016
  ident: ref_25
  article-title: Energy characteristics of nitrooxazolidines and their radicals
  publication-title: Russ. Chem. Bull. Int. Ed.
  doi: 10.1007/s11172-016-1524-7
– volume: 89
  start-page: 762
  year: 2016
  ident: ref_48
  article-title: The Thermodynamic Stability of Adamantylideneadamantane and Its Proton- and Electron-Exchanges. Comparison with Simple Alkenes
  publication-title: Bull. Chem. Soc. Jpn.
  doi: 10.1246/bcsj.20160026
– ident: ref_49
  doi: 10.1021/acs.jced.7b00083
– ident: ref_78
  doi: 10.1039/a802717j
– ident: ref_68
  doi: 10.1007/s10973-017-6404-3
– volume: 101
  start-page: 805
  year: 2012
  ident: ref_36
  article-title: An Examination of the Thermodynamics of Fusion, Vaporization, and Sublimation of Ibuprofen and Naproxen by Correlation Gas Chromatography
  publication-title: J. Pharm. Sci.
  doi: 10.1002/jps.22803
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SubjectTerms Algorithms
enthalpy of solvation
enthalpy of sublimation
enthalpy of vaporization
Entropy
entropy of fusion
group-additivity method
Liquid Crystals - chemistry
Solvents - chemistry
Thermodynamics
total phase-change entropy
tpc entropy
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Title Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals
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