A simplified prediction of entropy of melting for energetic compounds

Daniel C. Evans, Samuel H Yalkowsky

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A new widely applicable model for the prediction of the entropy of melting of organic compounds is presented. The use of three simple geometry based parameters: rotational symmetry, flexibility, and eccentricity enables the simple and accurate prediction of this important property. This paper demonstrates the use of the model for energetic compounds.

Original languageEnglish (US)
Pages (from-to)10-14
Number of pages5
JournalFluid Phase Equilibria
Volume303
Issue number1
DOIs
StatePublished - Apr 15 2011

Fingerprint

Melting
Entropy
melting
entropy
predictions
organic compounds
eccentricity
Organic compounds
flexibility
Geometry
symmetry
geometry

Keywords

  • Energetic
  • Entropy
  • Melting
  • Nitro-aromatic
  • Prediction

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

A simplified prediction of entropy of melting for energetic compounds. / Evans, Daniel C.; Yalkowsky, Samuel H.

In: Fluid Phase Equilibria, Vol. 303, No. 1, 15.04.2011, p. 10-14.

Research output: Contribution to journalArticle

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