Unified physical property estimation relationships (upper)

S. H. Yalkowsky, R. M. Dannenfelser, P. Myrdal, P. Simamora

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.

Original languageEnglish (US)
Pages (from-to)1657-1673
Number of pages17
JournalChemosphere
Volume28
Issue number9
DOIs
StatePublished - May 1994

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ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • Chemistry(all)
  • Pollution
  • Health, Toxicology and Mutagenesis

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