Journal
CHEMISTRY LETTERS
Volume 32, Issue 4, Pages 376-377Publisher
CHEMICAL SOC JAPAN
DOI: 10.1246/cl.2003.376
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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.
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