Prediction of Glass Transition Temperatures for Polystyrenes by a Four‐Descriptors QSPR Model
Xinliang Yu, Xueye Wang, Xiaobing Li, Jinwei Gao, Hanlu Wang · Macromolecular Theory and Simulations · 2005
Abstract Summary: A set of new molecular descriptors, RSC, SMC, DHB and MPE, which are obtained directly from polystyrenes monomer structures, are used to predict the Tg values of polystyrenes and generate a QSPR model by multiple linear stepwise regression analysis, with R = 0.959 and s = 15.20 K. Compared with the existing QSPR models, the proposed model requires only four descriptors, which can be obtained by simple calculation and makes it more valuable to predict the Tg values of polymers. magnified image