Estimation Of Melting Point Of Flexible Molecules

Aliphatic Hydrocarbons

Peter D. Tsakanikas, Samuel H Yalkowsky

Research output: Contribution to journalArticle

18 Citations (Scopus)

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 and Environmental Chemistry
Volume17
Issue number1
DOIs
StatePublished - Apr 1 1988

Fingerprint

aliphatic hydrocarbon
Entropy
Hydrocarbons
Freezing
Melting point
Fusion reactions
Hot Temperature
melting
Molecules
Alkanes
entropy
alkane
symmetry
Paraffins

Keywords

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

ASJC Scopus subject areas

  • Environmental Chemistry
  • Health, Toxicology and Mutagenesis
  • Pollution

Cite this

Estimation Of Melting Point Of Flexible Molecules : Aliphatic Hydrocarbons. / Tsakanikas, Peter D.; Yalkowsky, Samuel H.

In: Toxicological and Environmental Chemistry, Vol. 17, No. 1, 01.04.1988, p. 19-33.

Research output: Contribution to journalArticle

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