Henry's law constant of organic compounds in water from a group contribution model with multipole corrections

摘要: Abstract Group contribution methods are commonly used for the estimation of Henry's law constants when no experimental data available. However, these limited accuracy complex molecules in which proximity effects, that is effects on one group by neighboring groups same molecule, important. A recently developed multipole correction method accounts variation charge and dipole moment a functional it located different or positions molecule. Here we use single-molecule quantum mechanics calculation to compute electrostatics each group, then correct prediction constant ( H ) compounds water proximate strong intramolecular groups. This new hybrid mechanics-group model results root-mean-square deviation 0.34 log 10 total 395 compounds, more accurate bond (0.43) (0.52) Meylan Howard have greater number parameters.