QSPR model of Intrinsic Viscosity For Poly(isobutylene)
Sadiq M. H. Ismael · Journal of computational methods in molecular design · 2012
The critical relationship between quantitative stru cture-property relationships (QSPRs) and the qualit y of the experimental data is discussed by using multiple li near regression (MLR) analysis and describe the act ivities and influences of the vibrational frequency ( stretchin g & bending ) for groups C=C and =CH 2 to predicated intrinsic viscosity by semiemperical molecular orbital method s AM1&PM3. Three models with R 2 ranges from 0.830-0.991by using MLR based on descriptors calculated from PM3 semiemperircal . A highly significant two-parameter correlation (R 2 = 0.991, F = 57.685 and low S =10.541 ), employs just two molecular parameters C=C str and =CH 2 bending was eq 3., these parameters which indicate play an important role in effect on intrinsic visc osity of polymer. The capability to predict by these techniq ues for intrinsic viscosity, set a successful examp le for applying a similar approach in building QSPR models for intrin sic viscosity and that could potentially offer a ne w opportunity in the design of novel properties of polymers or ex tended to other polymer composite.