Estimation of melting points of organic compounds-II

Research output: Contribution to journalArticle

80 Scopus citations

Abstract

A model for calculation of melting points of organic compounds from structure is described. The model utilizes additive, constitutive and nonadditive, constitutive molecular properties to calculate the enthalpy of melting and the entropy of melting, respectively. Application of the model to over 2200 compounds, including a number of drugs with complex structures, gives an average absolute error of 30.1°.

Original languageEnglish (US)
Pages (from-to)2562-2618
Number of pages57
JournalJournal of pharmaceutical sciences
Volume95
Issue number12
DOIs
StatePublished - Dec 2006

Keywords

  • Crystalline
  • Enthalpy
  • Entropy
  • Flexibility
  • Isolating carbon
  • Melting point
  • Physical property
  • Solubility
  • Structure-property relationship
  • Thermodynamic

ASJC Scopus subject areas

  • Pharmaceutical Science

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