AQUEOUS FUNCTIONAL GROW ACTIVITY-COEFFICIENTS (AQUAFAC)-4 - APPLICATIONS TO COMPLEX ORGANIC-COMPOUNDS

AQUAFAC is a group contribution scheme for the prediction of aqueous a ctivity coefficients. When combined with the well known ideal solubili ty equation, AQUAFAC can be used to predict the solubility of a wide v ariety of organic compounds. This method has successfully predicted th e 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 repr esent 168 different organic nitrogen containing compounds. Regression of the observed versus predicted aqueous solubility for the new data s et gives a root mean square error of 0.42 with a R(2) of 0.95. Combini ng this with the previous data brings the AQUAFAC database to over 270 0 individual measurements for over 1100 different compounds. Copyright (C) 1996 Elsevier Science Ltd