Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method

Rose Marie Dannenfelser, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

106 Scopus citations

Abstract

The total entropy of melting for a variety of compounds is estimated by a modification of Walden's rule. This modification accounts for the effects of both molecular rotational symmetry and molecular flexibility upon entropy. The simple semiempirical equation gives an average error of 12.5 J/K·mol when applied to more than 930 different compounds.

Original languageEnglish (US)
Pages (from-to)1483-1486
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume35
Issue number4
DOIs
StatePublished - Apr 1996

ASJC Scopus subject areas

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

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