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

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

doi:10.1016/0045-6535(92)90196-X

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

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

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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 language	English (US)
Pages (from-to)	1047-1061
Number of pages	15
Journal	Chemosphere
Volume	24
Issue number	8
DOIs	https://doi.org/10.1016/0045-6535(92)90196-X
State	Published - Apr 1992

ASJC Scopus subject areas

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

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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.",

author = "Paul Myrdal and Ward, {Gary H.} and Dannenfelser, {Rose Marie} and Dinesh Mishra and Yalkowsky, {Samuel H.}",

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AU - Myrdal, Paul

AU - Ward, Gary H.

AU - Dannenfelser, Rose Marie

AU - Mishra, Dinesh

AU - Yalkowsky, Samuel H.

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N2 - 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.

AB - 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.

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

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