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 s et of organic compounds including hydrocarbons, halogenated hydrocarbo ns, non-hydrogen bonding oxygen containing compounds, and nitrogen con taining compounds. This study presented new group contribution values for alcohols and acids. This brings the number of the individual solub ility values in the AQUAFAC database to over 3,150 for over 1,290 diff erent compounds. (C) 1997 Elsevier Science Ltd.