A simplified approach to predict the heat of melting for organic compounds

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

In this study, a simple and widely applicable approach for predicting the heat of melting (ΔHm) of organic compounds is described. The model uses only three simple molecular descriptors: rotational symmetry, flexibility, and eccentricity numbers plus measured melting points to predict the heat of melting with a root mean square error (RMSE) of 3.77KJ/Mol.

Original languageEnglish (US)
Pages (from-to)150-153
Number of pages4
JournalChemometrics and Intelligent Laboratory Systems
Volume108
Issue number2
DOIs
StatePublished - Oct 15 2011

Keywords

  • Entropy of melting
  • Heat of melting
  • Molecular geometric descriptor

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications

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