有机物临界体积的定量构性  

QSPR of Critical Volumes for Organic Compounds

作　　者：李士雨[1] 阙慧玲[1] 

机构地区：[1]天津大学化工学院,天津300072

出　　处：《化学工业与工程》2007年第2期134-138,共5页Chemical Industry and Engineering

摘　　要：采用分子模拟和多元线性回归方法,研究了有机物临界体积的定量结构-性质关系(QSPR)。基于121个临界体积数据中的108个样本点,得到一个临界体积模型(残余标准差11.80 cm3/mol,拟合度0.994 2)。该模型含4个分子描述码,对训练组和测试组的平均估算误差分别为8.36cm3/mol(相对误差2.52%)和9.09 cm3/mol(相对误差3.05%)。研究表明,分子体积、分子支链化程度以及分子表面的静电分布等定量结构参数可以有效地估算有机物的临界体积。The quantitative structure-property relationship （QSPR） of structurally diverse organic compounds and their critical volumes was studied using molecule modeling and the stepwise selection regression method. Based on 108 compounds of a total of 121 compounds, a new critical volume model was achieved, which contained 4 molecule descriptors with S = 11.80 cm^3/mol and R^2 = 0.994 2. Generally, the prediction results of the new model are satisfying. The new model indicated that critical volume was strongly related with the molecular volume, the molecular shape and the electric distribution on the molecular surface. It was suggested that quantitative structure parameters or molecular descriptors can give effective prediction of the critical volume.

关 键 词：临界体积 估算 定量构性关系 

分 类 号：TQ013.1[化学工程]