The correlation and prediction of infinite dilution activity coefficients of compounds in water at 298.15Â K

We have assembled infinite dilution activity coefficients in water at 298 K for 661 varied compounds. For 655 of these compounds we were able to construct a multiple linear regression equation using Abraham descriptors with a standard deviation of 0.29 log units in log γ∞. Unlike methods such as ASOG or UNIFAC, our equation does not rely on functional groups, and so we can predict further values of activity coefficients for compounds with functional groups not included in the 655 data base. These include ferrocene, terpenes such as α-pinene, and compounds containing phosphorous atoms such as trimethylphosphate and dibutylphosphinic acid.