Aqueous functional group activity coefficients (AQUAFAC) 4: Applications to complex organic compounds

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Abstract

AQUAFAC is a group contribution scheme for the prediction of aqueous activity coeficients. When combined with the well known ideal solubility equation, AQUAFAC can be used to predict the solubility of a wide variety of organic compounds. This method has successfully predicted the aqueous solubility of simple hydrocarbons, halogenated hydrocarbons, and non-hydrogen bonding oxygen containing compounds, as well as some single hydrogen bonding compounds. In this report the AQUAFAC scheme is extended to include twenty-two new group contribution values. These values were obtained from 379 individual solubility values which represent 168 different organic nitrogen containing compounds. Regression of the observed versus predicted aqueous solubility for the new data set gives a root mean square error of 0.42 with a R2 Of 0.95. Combining this with the previous data brings the AQUAFAC database to over 2700 individual measurements for over 1100 different compounds.

Original languageEnglish (US)
Pages (from-to)2129-2144
Number of pages16
JournalChemosphere
Volume33
Issue number11
DOIs
StatePublished - Dec 1996

ASJC Scopus subject areas

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

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