Use of the DIPPR database for development of quantitative structure-property relationship correlations: Heat capacity of solid organic compounds

Journal of Chemical and Engineering Data

Volumn 49, Issue 1, 2004, Pages 24-31

  Goodman, Benjamin T ^a   Wilding, W Vincent ^a   Oscarson, John L ^a   Rowley, Richard L ^a  

^a Department of Electrical and Computer Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; DATABASE SYSTEMS; EXTRAPOLATION; PRESSURE EFFECTS; SPECIFIC HEAT; THERMAL EFFECTS;

GROUP CONTRIBUTION METHODS; PARTITION FUNCTION METHOD; STRUCTURE-PROPERTY RELATIONSHIP CORRELATIONS;

ORGANIC COMPOUNDS;

EID: 1642560855     PISSN: 00219568     EISSN: None     Source Type: Journal    
DOI: 10.1021/je025656h     Document Type: Article

References (19)

1. Rowley, R. L.; Wilding, W. V.; Oscarson, J. L.; Zundel, N. A.; Marshall, T. L.; Daubert, T. E.; Danner, R. P. DIPPR Data Compilation of Pure Compound Properties; Design Institute for Physical Properties, AIChE: New York, 2002.
2. Ericksen, D.; Wilding, W. V.; Oscarson, J. L.; Rowley, R. L. Use of the DIPPR Database for the Development of QSPR Correlations: Normal Boiling Point. J. Chem. Eng. Data 2002, 47, 1293-1302.
3. Knotts, T. A.; Wilding, W. V.; Oscarson, J. L.; Rowley, R. L. Use of the DIPPR Database for the Development of QSPR Correlations: Surface Tension. J. Chem. Eng. Data 2001, 46, 1007-1012.
4. Mostafa, A. T. M. G.; Eakman, J. M.; Montoya, M. M.; Yarbro, S. L. Prediction of Heat Capacities of Solid Inorganic Salts from Group Contributions. Ind. Eng. Chem. Res. 1996, 35, 343-348.
5. Hurst, J. E., Jr.; Harrison, B. K. Estimation of Liquid and Solid Heat Capacities using a Modified Kopp's Rule. Chem. Eng. Commun. 1992, 112, 21-30.
6. Domalski, E. S.; Hearing, E. D. Estimation of the Thermodynamic Properties of C-H-N-O-S-Halogen Compounds at 298.15 K. J. Phys. Chem. Ref. Data 1993, 22, 805-1159.
7. Kabo, G. J.; Kozyro, A. A.; Diky, V. V. Additivity of Thermodynamic Properties of Organic Compounds in the Crystalline State. 1. Additive Calculations for Thermodynamic Properties of Alkanes, Alkenes, Alkanols, and Alkanones. J. Chem. Eng. Data 1995, 40, 160-166.
8. Kabo, G. J.; Kozyro, A. A.; Diky, V. V.; Simirski, V. V. Additivity of Thermodynamic Properties of Organic Compounds in the Crystalline State. 2. Heat Capacities and Enthalpies of Phase Transition of Alkyl Derivatives of Urea in Crystalline State. J. Chem. Eng. Data 1995, 40, 371-393.
9. Kabo, G. J.; Kozyro, A. A.; Diky, V. V.; Simirski, V. V. Additivity of Thermodynamic Properties of Organic Compounds in the Crystalline State. 3. Heat Capacities and Related Properties of Urea Phenyl Derivatives. J. Chem. Eng. Data 2002, 47, 239-244.
10. Guilyazetdinov, L. P. Structural Group Composition and Thermodynamic Properties of Petroleum and Coal Tar Fractions. Ind. Eng. Chem. Res. 1995, 34, 1352-1363.
11. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1973.
12. Bondi, A. Physical Properties of Molecular Crystals, Liquids, and Glasses; John Wiley and Sons: New York, 1968.
13. Joback, K. G.; Reid, R. C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 223-243.
14. TSAR Version 3.2; Oxford Molecular Group, Oxford Molecular Limited: Oxford, 1998.
15. Wininger, D. SMILES, A Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
16. Rowley, J. R.; Wilding, W. V.; Oscarson, J. L.; Rowley, R. L. DIADEM Version 2.0, DIPPR Information and Data Evaluation Manager; BYU-DIPPR TPL; Brigham Young University: Provo, UT, 2002.
17. SMILES Tutorial; www.daylight.com, 1998.
18. TRC Thermodynamic Tables, Hydrocarbons; Thermodynamics Research Center, The Texas A & M University System: College Station, TX, 1998
19. Vol. XIII, Table vc. TRC Thermodynamic Tables, Non-Hydrocarbons; Thermodynamics Research Center, The Texas A & M University System: College Station, TX, 1998.