Prediction of Glass Transition Temperatures for Polystyrenes by a Four‐Descriptors QSPR Model | Zendy

Yu Xinliang | Zendy; Wang Xueye | Zendy; Li Xiaobing | Zendy; Gao Jinwei | Zendy; Wang Hanlu | Zendy

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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.

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