Estimation of total entropy of melting of organic compounds

Akash Jain, Gang Yang, Samuel H. Yalkowsky

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

The aim of this study is to provide a simple means of estimating the total entropy of melting (ΔSmtot) 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 ΔSmtot for 1799 organic compounds. The average absolute error in estimating ΔSmtot 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 languageEnglish (US)
Pages (from-to)4376-4379
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume43
Issue number15
DOIs
StatePublished - Jul 21 2004

ASJC Scopus subject areas

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

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