A method for estimating the boiling points of organic compounds from their melting points

Andrea E. Walters, Paul B Myrdal, Samuel H Yalkowsky

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8 Scopus citations

Abstract

A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r2) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.

Original languageEnglish (US)
Pages (from-to)3001-3008
Number of pages8
JournalChemosphere
Volume31
Issue number4
DOIs
Publication statusPublished - 1995

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ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry
  • Environmental Science(all)

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