Prediction of Aqueous Solubility of Organic Solvents as a Function of Selected Molecular Properties

Prediction of Aqueous Solubility of Organic Solvents as a Function of Selected Molecular Properties

The aqueous solubility of 66 organic solvents was examined. As an organic solvent molecule is not always simple (single-carbon) organic species, the aqueous solubility was tested as a function of some selected molecular properties (descriptors); namely and using VolSurf+ notation, CP, D1, D2, D3, FLEX, G, HSA, LogKow, MW, PHSAR, POL, PSA, PSAR, R, S, V, W1, W2, and W3. In general, the organic solvent solubility data can be best described by the two molecular descriptors LogKow and R, with PHSAR as the third refining or tuning-up factor (weight function).