Nedyalkova, Miroslava A. published the artcileCalculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air, Safety of n-Octanol, the main research area is partition coefficient organic solvent octanol water octanol air calculation.
Partition coefficients define how a solute is distributed between two immiscible phases at equilibrium The exptl. estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibrium is presented. The octanol/water and octanol/air partition coefficients are predicted for a group of polar solvents using d. functional theory (DFT) calculations in combination with a solvation model based on d. (SMD) and are in excellent agreement with exptl. data. Thus, the use of quantum-chem. calculations to predict partition coefficients from free energies should be a valuable alternative for unknown solvents. The obtained results indicate that the SMD continuum model in conjunction with any of the three DFT functionals (B3LYP, M06-2X, and M11) agrees with the observed exptl. values. The highest correlation to exptl. data for the octanol/water partition coefficients was reached by the M11 functional; for the octanol/air partition coefficient, the M06-2X functional yielded the best performance. To the best of our knowledge, this is the first computational approach for the prediction of octanol/air partition coefficients by DFT calculations, which has remarkable accuracy and precision.
Journal of Chemical Information and Modeling published new progress about Air. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts