Prediction of Solubility Parameters for Polymers by a QSPR Model
Xinliang YuCollege of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, ChinaXueye WangCollege of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, ChinaHanlu WangCollege of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, ChinaXiaobing LiCollege of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, ChinaJinwei GaoCollege of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, China
2005en
ABI
Аннотация
Abstract A set of molecular descriptors, such as hb, alk, E int , Q ii , Q H and n N , which are obtained directly from polymeric repeating unit structures, are used to predict the solubility parameter ( δ ) of polymers and generate a quantitative structure‐property relationship (QSPR) model, with the standard error s of 0.75 (J/cc) 0.5 for the training set of 51 polymers and the standard error s of 1.01 (J/cc) 0.5 for the test set of 46 polymers. The calculated results show that the QSPR model is easier to apply and has better predictive capability than the existing models.
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