AQUAFAC 1: Aqueous functional group activity coefficients; application to hydrocarbons

Paul Myrdal, Gary H. Ward, Rose Marie Dannenfelser, Dinesh Mishra, Samuel H. Yalkowsky

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

A simple group-contribution method for the estimation of aqueous activity coefficients is introduced. The AQUAFAC method derives group values directly from aqueous data. This work shows the fundamental background of how AQUAFAC group values (q-values) are generated. Group values for alkanes, polycyclic aromatic hydrocarbons and alkyl aromatics are given. It is shown that aromatic alkyl substituents contribute differently to the aqueous activity coefficient than do corresponding aliphatic alkyl substituents.

Original languageEnglish (US)
Pages (from-to)1047-1061
Number of pages15
JournalChemosphere
Volume24
Issue number8
DOIs
StatePublished - Apr 1992

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'AQUAFAC 1: Aqueous functional group activity coefficients; application to hydrocarbons'. Together they form a unique fingerprint.

Cite this