Chemistry Letters, Vol.32, No.4, 376-377, 2003
Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-octanol
A Poisson-Boltzmann continuum solvation model coupled with ab initio quantum calculation was developed for 1-octanol. It was applied to the calculation of the solvation free energies of various solutes consisting of C, H, and O in 1-octanol and their 1-octanol/water partition coefficients.