Estimation of melting points of organic compounds-II

Akash Jain, Samuel H Yalkowsky

Research output: Contribution to journalArticle

67 Citations (Scopus)

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

Fingerprint

Organic compounds
Freezing
Melting point
Melting
Entropy
Enthalpy
Pharmaceutical Preparations

Keywords

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

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Chemistry(all)
  • Molecular Medicine
  • Pharmacology
  • Pharmaceutical Science

Cite this

Estimation of melting points of organic compounds-II. / Jain, Akash; Yalkowsky, Samuel H.

In: Journal of Pharmaceutical Sciences, Vol. 95, No. 12, 12.2006, p. 2562-2618.

Research output: Contribution to journalArticle

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