DAI Jingfang, LIU Shengli, CHEN Yong, CAO Chenzhong. A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP STUDY ON GLASS TRANSITION TEMPERATURE OF POLYACRYLATES[J]. Acta Polymerica Sinica, 2003,(3):343-347.
DAI Jingfang, LIU Shengli, CHEN Yong, CAO Chenzhong. A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP STUDY ON GLASS TRANSITION TEMPERATURE OF POLYACRYLATES[J]. Acta Polymerica Sinica, 2003,(3):343-347.DOI:
相关系数R2 =0.989(s =3.8K)和R2 =0.993 (s =4.8K).该模型对22种聚丙烯酸酯和聚甲基丙烯酸酯的合并计算的结果是R2 =0.980 (s =8.3K) .建立的模型参数计算简便
模型的稳定性和适应性较好
所有模型的标准误差均小于或接近实验误差.
Abstract
A side chain pulled-along model of polymers is presented in this paper.It is believed that the stereo effect of side chains of polymers comes from their axis cross-area
which correlates to the number of carbon branches of side chains.The numbers of carbon branches of side chains are used directly as the descriptors of their stereo effect.Based on this assumption
quantitative structure-property relationships (QSPR) are developed to correlate the glass transition temperature (Tg) to the chemical structure of 13 polyacrylates and 9 polymethacrylates
respectively.Good three-parameter models
which consist of the number of carbon branches of side chains B
the group charge of side chains C and the topological length of side chains L
are obtained with regression coefficients R2=0.989 (s=3.8 K) and R2=0.993 (s=4.8 K) respectively.For a common three-descripter model covering both the 13 polyacrylates and the 9 polymethacrylates
the regression coefficient is R2=0.980 (s=8.3 K).It can be seen from the statistics analysis results for all models that the descriptors B and B have positive correlation to Tg of the title compounds and the descriptor L has negative correlation.Furthermore
the descriptor B has greater influence on the models than the other two.So it is comparatively reasonable to use the number of carbon branches of side chains as the descriptor of the stereo effect for polyacrylates and polymethacrylates.All the descriptors in this paper are easy to be calculated.The models have good stability and applicability
whose standard errors are all less than or approximate to the experimental error.