QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients

Abstract

The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure−property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were derived solely from the chemical structure of the compounds. The QSPR correlation equations for vapor pressure and aqueous solubility allow the reliable prediction of water−air partition coefficients.