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  • Chem Sci Trans., 2015, 4(2),  pp 355-360  

    DOI:10.7598/cst2015.1002

    Research Article

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

  • SADIQ M-H ISMAEL, KAWKAB A. HUSSAIN* and ABBAS DAWWAS MATTER
  • Department of Chemistry, College of Educationfor Pure Science University of Basrah, Iraq
  • 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 εs and S parameters, with excellent statistical fit as evident from its R2 = 0.999, F= 1413.035 and SE=2.138.

    Keywords

    Intrinsic Viscosity, QSPR model

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