QSPR Study of the Intrinsic Viscosity[η] of Polyisobutylene Solution

Abstract

Quantitative structure-property relationship (QSPR) analysis to intrinsic viscosity (η) of polyisobutylene solution have been conducted. The study was done by using molecular modelling. The calculation was performed by the PBE method at 6-31G(d) basis set. The relationship analysis between intrinsic viscosity (η) and physicochemical properties of four solvents (benzene, toluene, cyclohexane, and CCl4) under study was done by MLR analysis to generate the equation that relates the structural features to the intrinsic viscosity (η) properties. The results show good models with two parameters linear equations. The best model using theoretical parameters was the Eq. 1a, that including LUMOs and T.Es parameters. While the best model using experimental parameters was Eq.1b, that involving Ԑs and S parameters, with excellent statistical fit as evident from its R 2 = 0.999, F= 1413.035 and SE=2.138.