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

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

doi:10.1016/S0045-6535(97)00318-4

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

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

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25 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 language	English (US)
Pages (from-to)	2503-2513
Number of pages	11
Journal	Chemosphere
Volume	35
Issue number	11
DOIs	https://doi.org/10.1016/S0045-6535(97)00318-4
State	Published - Dec 1997

ASJC Scopus subject areas

Environmental Engineering
Environmental Chemistry
General Chemistry
Pollution
Health, Toxicology and Mutagenesis

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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.",

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AU - Pinsuwan, Sirirat

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AU - Lee, Yung Chi

AU - Yalkowsky, Samuel H.

PY - 1997/12

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

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