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

Rose Marie Dannenfelser, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

46 Scopus citations

Abstract

Experimental entropy of melting values for physical property estimation schemes, such as solubility and vapor pressure, are not readily available. In this study a semiempirical equation, which contains two molecular parameters, is used to estimate the total entropy of melting for a variety of pharmaceutically and environmentally relevant compounds. A database of experimental entropy values consisting of over 370 different compounds was compiled from literature. A molecular rotational symmetry number and a molecular flexibility number for each compound were defined. The simple equation does very well in predicting the total entropy of melting for the complex set of molecules with an average error of 21%.

Original languageEnglish (US)
Pages (from-to)722-724
Number of pages3
JournalJournal of pharmaceutical sciences
Volume88
Issue number7
DOIs
StatePublished - Jul 1999

ASJC Scopus subject areas

  • Pharmaceutical Science

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