QSPR study of the Henry's Law constant for hydrocarbons

We establish a QSPR model between the Henry's Law constant in the air-water system and the molecular structure of 150 aliphatic hydrocarbons. The simultaneous linear regression analyzes on 1086 numerical descriptors reflecting topological, geometrical, and electronic aspects lead to a seven parameter equation that, when compared to previously reported models, exhibits good calibration and cross-validated parameters: R = 0.996, Rl-10%-o = 0.997. As a realistic application, we employ this relationship to estimate the partition coefficient for 39 non-yet measured chemicals.