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Prediction of Glass Transition Temperatures for Polystyrenes by a Four‐Descriptors QSPR Model
Author(s) -
Yu Xinliang,
Wang Xueye,
Li Xiaobing,
Gao Jinwei,
Wang Hanlu
Publication year - 2006
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200500057
Subject(s) - quantitative structure–activity relationship , molecular descriptor , glass transition , polymer , linear regression , monomer , chemistry , stepwise regression , thermodynamics , mathematics , organic chemistry , stereochemistry , statistics , physics
Summary: A set of new molecular descriptors, R SC , S MC , D HB and M PE , which are obtained directly from polystyrenes monomer structures, are used to predict the T g 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 T g values of polymers.