Prediction of octanol‐water partition coefficients, Henry coefficients and water solubilities using UNIFAC

Octanol/water partition coefficients, Henry coefficients and water solubilities can serve as basic physicochemical parameters for estimating the effects to the environment which can arise from potentially hazardous substances. We discuss the application of the UNIFAC method, which allows the prediction of these values on the basis of molecular structure. The UNIFAC method has the advantage over other models that the same set of parameters can be used for the calculation of different types of thermophysical data. Comparison with experimental data and the results obtained using other predictive tools shows that the UNIFAC method provides a powerful alternative to the well known methods.