Group Contribution Methods for Predicting the Melting Points and Boiling Points of Aromatic Compounds

Pahala Simamora, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

66 Scopus citations

Abstract

Simple methods are proposed to estimate the boiling points and the melting points of aromatic compounds from chemical structure. The transition temperatures are determined by the estimation of both the enthalpy and the entropy of transition. The enthalpies of boiling and melting are both estimated as additive constitutive properties. The entropy of boiling is assumed to be constant as described by Trouton's rule, while the entropy of melting is estimated using a modification of Walden's rule. The latter utilizes the nonadditive nonconstitutive molecular property, rotational symmetry.

Original languageEnglish (US)
Pages (from-to)1405-1409
Number of pages5
JournalIndustrial and Engineering Chemistry Research
Volume33
Issue number5
DOIs
StatePublished - May 1 1994

ASJC Scopus subject areas

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

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