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

AQUAFAC, a group contribution method developed by Myrdal et al.(1992) 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.