SSC8, P38, Tahir I et al. 1 Quantitative Structure and Glass Transition Temperature Relationships Analysis of Polyethylene Analogues

Quantitative relationships between structure and glass transition temperature Tg and of polyethylene analogues has been studied. The study was done by using molecular modeling of polymer assumed in trimeric compound in their indiotactic form and the calculation was performed by semiempirical AM1 method. The physicochemical properties of molecule was focused on 11 descriptors i.e. atomic net charges of carbon atom as the head and tail of the polymer chain (qC1 and qC2), polarizability (α), moment dipole (μ), refractivity index, partition coefficient of n-octanol-water (log P), molecular weight (MW), volume van der Waals (VVDW), molecular surface area, Parachor index and solubility in the water (log SW). Correlation analysis of Tg polymers to those predictors was based on statistical technique of multiple linear regression. The QSPR model resulted is relatively good in terms of accuracy of calculate Tg values of polymer. However the QSPR model is still limited by the validity of the experimental data that were used to derive the regression coefficients of the QSPR equation