Quantitative Structure Property Relationship In The Prediction Of Melting Point And Boiling Point Of Rigid Non-Hydrogen Bonding Organic Molecules

P. Simamora, S. H. Yalkowsky

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Simple techniques to predict the melting point (Tm) and boiling point (Th) of non-hydrogen bonding rigid molecules have been developed. The compounds used include halogen, methyl, cyano, and nitro derivatives of benzene and polycyclic compounds. Melting point prediction uses additive constitutive properties e.g., molecular fragments and a non-additive non-constitutive property, molecular symmetry. Boiling point estimation employs only additive constitutive properties. It was found that symmetry affects the entropy of melting which in turn affects the melting point.

Original languageEnglish (US)
Pages (from-to)293-300
Number of pages8
JournalSAR and QSAR in Environmental Research
Volume1
Issue number4
DOIs
StatePublished - Dec 1 1993

Keywords

  • boiling point
  • entropy
  • melting point
  • symmetry

ASJC Scopus subject areas

  • Bioengineering
  • Molecular Medicine
  • Drug Discovery

Fingerprint Dive into the research topics of 'Quantitative Structure Property Relationship In The Prediction Of Melting Point And Boiling Point Of Rigid Non-Hydrogen Bonding Organic Molecules'. Together they form a unique fingerprint.

  • Cite this