Predicting the total entropy of melting: Application to pharmaceuticals and environmentally relevant compounds

Journal of Pharmaceutical Sciences

Volumn 88, Issue 7, 1999, Pages 722-724

  Dannenfelser, Rose Marie ^a   Yalkowsky, Samuel H ^b  

^a NOVARTIS PHARMA AG   (Switzerland)

^b UNIVERSITY OF ARIZONA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; ENTROPY; MELTING POINT; PHYSICAL PARAMETERS; SOLUBILITY;

EID: 0032766162     PISSN: 00223549     EISSN: None     Source Type: Journal    
DOI: 10.1021/js9803609     Document Type: Article

References (11)

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2. Chickos, J. S.; Hesse, D. G.; Liebman, J. F. Estimating Entropies and Enthalpies of Fusion of Hydrocarbons. J. Org. Chem. 1990, 55, 3833-3840.
3. Chickos, J. S.; Braton, C. M.; Hesse, D. G.; Liebman, J. F. Estimating Entropies and Enthalpies of Fusion of Organic Compounds. J. Org. Chem. 1991, 56, 927-938.
4. Domalski, E. S.; Hearing, E. D. Estimation of the Thermo-dynamic Properties of Hydrocarbons at 298. 15K. J. Phys. Chem. Ref. Data 1988, 17, 1637-1647.
5. Dannenfelser, R.-M.; Yalkowsky, S. H. Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method. Ind., Eng. Chem. Res. 1996, 35, 1483-1486.
6. Dannenfelser, R.-M.; Surendren, N.; Yalkowsky, S. H. Molecular Symmetry and Related Properties. SAR QSAR Environ. Res. 1993, 1, 273-292.
7. Abramowitz, R.; Yalkowsky, S. H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 942-947.
8. Dannenfelser, R.-M. Estimating the Entropy of Melting from Structure. Ph. D. Dissertation, University of Arizona, 1997.
9. Plato, C.; Glasgow, A. R., Jr. Differential Scanning Calorimetry as a General Method for Determining the Purity and Heat of Fusion of High-Purity Organic Chemicals. Application to 95 Compounds. Anal. Chem. 1969, 41, 330-336.
10. Burger, A.; Ramberger, R. On the Polymorphism of Pharmaceuticals and Other Molecular Crystals. II. Applicability of Thermodynamic Rules. Mikrochim. Acta (Weinheim) 1979, 2, 273-316.
11. Donnelly, J. R.; Drewes, L. A.; Johnson, R. L.; Munslow, W. D.; Knapp, K. K.; Sovocool, G. W. Purity and Heat of Fusion Data for Environmental Standards as Determined by Differential Scanning Calorimetry. Thermochim. Acta 1990, 167, 155-187.