Boiling Point and Melting Point Prediction for Aliphatic, Non-Hydrogen-Bonding Compounds

Joseph F. Krzyzaniak, Paul B. Myrdal, Pahala Simamora, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

60 Scopus citations

Abstract

Simple group contribution methods which incorporate nonadditive, nonconstitutive properties are proposed to predict normal boiling points and melting points for aliphatic, non-hydrogen-bonding compounds. Boiling points and melting points are estimated from the ratio of the enthalpy of transition and the entropy of transition. The enthalpy of transition is assumed to be equal to the summation of group values. The entropy of boiling is estimated using a modification of Trouton’s rule, while the entropy of melting is estimated using a modification of Walden’s rule. The root mean square errors for the estimation of boiling points and melting points are 14.4 K and 34.3 K, respectively.

Original languageEnglish (US)
Pages (from-to)2530-2535
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume34
Issue number7
DOIs
StatePublished - Jul 1 1995

ASJC Scopus subject areas

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

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