Henry's law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy

摘要: In this study, a quantitative structure-property relationship (QSPR) model for the prediction of Henry's law constants aliphatic hydrocarbons in air-water system has been developed, based on data-set 189 compounds. The well-known linear thermodynamic relation between logarithm constant and solvation free energy used developing model. It is emphasised that solvent-accessible surface area (SASA) descriptor not adequate predicting wide range hydrocarbons; there are many compounds have same with different energy. Therefore, we introduced cavity ovality as good molecular shape factor. root mean square error (RMSE) QSPR regression SASA improves from 0.40 to 0.22 by introducing descriptor. statistical parameters (r(2) = 0.90). To emphasise significant effect new descriptor, non-linear neural network only two nodes hidden layer was also yielded RMSE 0.22.