一个新的结构描述符用于醛酮类化合物沸点研究  

Study on boiling point of aldehydes and ketones using a new structural descriptor

作　　者：覃松[1] 廖立敏[1] 

机构地区：[1]内江师范学院化学化工学院,四川内江641112

出　　处：《计算机与应用化学》2012年第8期973-976,共4页Computers and Applied Chemistry

基　　金：四川省教育厅青年基金资助项目(09ZB036)

摘　　要：根据分子顶点特征值构建了一种分子结构描述符,采用该描述符对86个醛、酮类化合物进行了结构表征,并与沸点(BP)建立了定量结构—性质相关(QSPR)模型。多元线性回归(MLR)的复相关系数(R)为0.989,交互检验复相关系数(RCV)为0.985;偏最小二乘回归(PLS)模型复相关系数(R)为0.983,交互检验复相关系数(RCV)为0.967。结果表明,构建的结构描述符能较好地表征醛酮类化合物分子的结构信息,所建模型具有良好的稳定性与预测能力。A molecular structure descriptor was obtained based on the characteristic values of the of molecular vertices. 86 compounds of aldehydes and ketones was described by the descriptor. Two quantitative structure - property relationships （QSPR） models of boiling point （BP） was established through multiple linear regression （MLR） and partial least squares regression （PLS）. The correlation coefficient （R） of the MLR was 0.989, and the cross-validated correlation coefficient （R_CV） was 0.985. The correlation coefficient （R） of the PLSR was 0.983, and the cross-validated correlation coefficient （R_CV） was 0.967. The results showed that the descriptor can characterize the molecular structure of aldehydes and ketones, and the model has good stability and predictability.

关 键 词：醛酮类化合物 分子结构表征 定量结构-性质相关 沸点 

分 类 号：O624.4[理学—有机化学]