Estimation Of Melting Point Of Flexible Molecules: Aliphatic Hydrocarbons

Peter D. Tsakanikas, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

Molecular flexibility and rotational symmetry were used to develop an empirical equation for predicting the entropy of fusion for non-rigid organic molecules. The equation was applied to a series of alkanes of varying degrees of flexibility. The heats of fusion for these compounds were estimated from additive constitutive properties. The melting point, TM, is equal to AH/AS, the ratio of heat of fusion to entropy of fusion. The equations developed for AH and AS were successfully used to estimate the melting points of these compounds.

Original languageEnglish (US)
Pages (from-to)19-33
Number of pages15
JournalToxicological & Environmental Chemistry
Volume17
Issue number1
DOIs
StatePublished - Apr 1 1988

Keywords

  • Molecular flexibility
  • enthalpy
  • entropy
  • melting point
  • paraffins
  • rotational symmetry

ASJC Scopus subject areas

  • Environmental Chemistry
  • Pollution
  • Health, Toxicology and Mutagenesis

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