Estimation of total entropy of melting of organic compounds

Akash Jain; Gang Yang; Samuel H. Yalkowsky

doi:10.1021/ie0497745

Estimation of total entropy of melting of organic compounds

Akash Jain, Gang Yang, Samuel H. Yalkowsky

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

75 Scopus citations

Abstract

The aim of this study is to provide a simple means of estimating the total entropy of melting (ΔS_m^tot) for a wide range of pharmaceutically and environmentally relevant organic compounds. A semiempirical equation based on only 2 molecular descriptors, the rotational symmetry number(σ) and the molecular flexibility number (Φ), has been used to calculate ΔS_m^tot for 1799 organic compounds. The average absolute error in estimating ΔS_m^tot is 12.3 J/K·mol. This method gives entropy predictions that are comparable to those of a recently published group additivity method that utilizes 144 group contribution values.

Original language	English (US)
Pages (from-to)	4376-4379
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	43
Issue number	15
DOIs	https://doi.org/10.1021/ie0497745
State	Published - Jul 21 2004

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Industrial and Manufacturing Engineering

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Estimation of total entropy of melting of organic compounds

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