AQUAFAC 5: AQUeous Functional group Activity Coefficients; Application to alcohols and acids

Sirirat Pinsuwan, Paul B. Myrdal, Yung Chi Lee, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

AQUAFAC, a group contribution method developed by Myrdal et al. for estimating the aqueous coefficients, has been studied on a large set of organic compounds including hydrocarbons, halogenated hydrocarbons, non-hydrogen bonding oxygen containing compounds, and nitrogen containing compounds. This study presented new group contribution values for alcohols and acids. This brings the number of the individual solubility values in the AQUAFAC database to over 3,150 for over 1,290 different compounds.

Original languageEnglish (US)
Pages (from-to)2503-2513
Number of pages11
JournalChemosphere
Volume35
Issue number11
DOIs
StatePublished - Dec 1 1997

ASJC Scopus subject areas

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

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