基团贡献法估算硅烷及硅氧烷的密度  

Estimation of the Density of Silane and Siloxane by Group Contribution Method

作　　者：程大海[1] 伍川[1] 董红[1] 武侠[1] 张引弟[1] 

机构地区：[1]杭州师范大学有机硅化学及材料技术教育部重点实验室

出　　处：《杭州师范大学学报（自然科学版）》2015年第2期118-126,共9页Journal of Hangzhou Normal University(Natural Science Edition)

基　　金：杭州市科学技术委员会社会发展专项(20130533B16);浙江省重大科技专项(2014CO1039);石油和化工行业科技指导计划资助项目(2011-07-06)

摘　　要：通过分析硅烷和硅氧烷的分子结构,利用基团贡献法考察了不同官能团的密度常数,以110种硅烷和硅氧烷密度实验数据建立了密度估算方程,采用最优化组合算法回归得到各官能团的密度常数,110种化合物密度计算值与文献值的总体平均相对误差、平均绝对误差及均方根误差分别为0.47%、0.0044 g·cm-3及0.0070 g·cm-3,结果表明计算值和文献值的一致性令人满意.By analyzing the molecular structure of silane and siloxane,the density constants of different functional groups are investigated by group contribution method. 110 kinds of silane and siloxane density experimental data are used to establish the density estimation equation. The density constants for each group are estimated by the means of optimization algorithm. The overall mean absolute error,the mean relative error and the root-mean-square error between the calculated density values and literature values of 110 kinds of chemicals are 0. 0044 g·cm- 3、0. 47% and 0. 0070 g·cm- 3,respectively. The results indicate that the calculated values are close to the literature values.

关 键 词：基团贡献法 密度 硅烷 硅氧烷 估算 

分 类 号：O642.1[理学—物理化学]