Estimation of melting points of organic compounds

Akash Jain, Gang Yang, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

88 Scopus citations

Abstract

A combination of additive group contributions and nonadditive molecular parameters is employed to estimate the normal melting points of 1215 organic compounds. The melting points are calculated from the ratio of the total phase change enthalpy and entropy of melting. The total phase change enthalpy of melting is calculated from the enthalpic group contributions, whereas the total phase change entropy of melting is estimated using a semiempirical equation based on only two nonadditive molecular parameters. The average absolute error in estimating the melting points of these organic compounds is 33.2 K. This is a relatively low value considering the wide range of pharmaceutically and environmentally relevant organic compounds included in this data set.

Original languageEnglish (US)
Pages (from-to)7618-7621
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume43
Issue number23
DOIs
StatePublished - Nov 10 2004

ASJC Scopus subject areas

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

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