PREDICTION OF SOLUTE PARTITION-COEFFICIENTS BETWEEN POLYOLEFINS AND ALCOHOLS USING THE REGULAR SOLUTION THEORY AND GROUP CONTRIBUTION METHODS

The regular solution theory using group contribution solubility parameter estimation methods was applied to the estimation of partition coefficients of solutes between polyolefin polymers and alcohol solvents. Quantitative prediction was improved by using only the Hansen dispersive type solubility parameters and adding an empirical correction term to account for polar type interactions between the solute and the solvent and polymer phases. The method fails to fully account for multiple functional groups and stearic hindrances. The correction term is a function of the solute's functional groups, the solute molecular weight, and the solvent and polymer phases. The group contribution methods of Hoy and of Van Krevelen and Hoftyzer gave equivalent results.