原子与分子物理学报2012，Vol.29Issue(4)：583-586,4.DOI:10.3969/j.issn.1000-0364.2012.04.004
聚丙烯酸酯玻璃化转移温度QSPR的研究
QSPR study on the polyacrylic acid ester glass transition temperature
摘要
Abstract
Study on quantitative structure-property relationship (QSPR) of polyacrylic acid ester would be important in researching for polymeric compounds. The molecular electronegativity-interaction vector (MEIV) was used to describe the chemical structures of 22 polyacrylic acid esters. To study the molecular structure in forecasting of the glass transition temperature (Tg) of polyacrylic acid esters, various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics. Then the models examined by both internal and external validation on their stability. The correlation coefficients of the built models, leave-one-out (LOO) cross-validation and predicted values versus experimental ones of external samples are 0. 982, 0. 971 and 0. 922. Satisfactory results showed that information related to activity of polyacrylic acid esters could preferably be expressed by MEIV.关键词
聚丙烯酸酯/玻璃化转移温度/分子电性作用矢量/定量结构性质相关Key words
polyacrylic acid esters, glass transition temperature(Tg), molecular electronegativity-interaction vector (MEIV) , quantitative structure-property relationship (QSPR)分类
数理科学引用本文复制引用
仝建波,徐夏梦,车挺,陈洋,程芳玲..聚丙烯酸酯玻璃化转移温度QSPR的研究[J].原子与分子物理学报,2012,29(4):583-586,4.基金项目
陕西省科技厅科技计划项目(2011K07-13) （2011K07-13）
陕西省教育厅专项科研计划(12JK0629,11JK0602) （12JK0629,11JK0602）
榆林市科技计划项目 （）
陕西科技大学研究生创新基金 （）
