Quantitative structure-property relationships studies on free-radical polymerization chain-transfer constants for styrene
作者：Jie Xu, Lei Wang, Hui Zhang, Xiaolin Shen, Guijie Liang
關(guān)鍵字：QSPR
論文來源：期刊
具體來源：Journal of Applied Polymer Science
發(fā)表時間：2012年
Quantitative structure-property relationships (QSPR) studies were performed for kinetic chaintransfer constants of 90 agents on styrene polymerization at 60C. By using stepwise multilinear regression analysis (MLRA) and artificial neural network (ANN), linear and
nonlinear models containing seven descriptors were obtained with R2 of 0.7866 and 0.8661 for the training set,respectively. The reliability of the proposed models was validated through the test set. The descriptors involved in the models are related to the molecular conformational changes and some functional groups. As these descriptors are directly calculated from the molecular structure, the proposed models can be employed to estimate the chaintransfer constants for styrene.