Molecular Symmetry And Related Properties

R. M. Dannenfelser, N. Surendran, S. H. Yalkowsky

Research output: Contribution to journalArticle

44 Scopus citations

Abstract

The molecular rotational symmetry number, σ, is defined and evaluated for a wide range of rigid organic compounds. Molecular symmetry is an important determinant of a variety of properties of crystalline substances, It is shown that the entropy of melting, △Sm, is related to symmetry by △Sm= 13.5-R Inσ. Since molecular symmetry plays an important role in the determination of the entropy of melting it is also important in determining vapor pressure and ideal solubility, both of which depend upon entropy of melting.

Original languageEnglish (US)
Pages (from-to)273-292
Number of pages20
JournalSAR and QSAR in Environmental Research
Volume1
Issue number4
DOIs
StatePublished - Dec 1 1993

Keywords

  • entropy of melting
  • estimation
  • prediction

ASJC Scopus subject areas

  • Bioengineering
  • Molecular Medicine
  • Drug Discovery

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