直链硫醇拓扑结构与性质之间的关系  

RELATIONSHIP BETWEEN MOLECULAR TOPOLOGICAL STRUCTURE AND PROPERTY OF LINEAR MERCAPTAN

作　　者：刘先军[1,2] 王宝辉[1] 崔宝臣[1] 张欢[2] 

机构地区：[1]东北石油大学化学化工学院,黑龙江大庆163318 [2]东北石油大学华瑞学院

出　　处：《石油炼制与化工》2012年第1期32-35,共4页Petroleum Processing and Petrochemicals

基　　金：黑龙江省教育厅科学技术研究项目(11553014);黑龙江省杰出青年基金(B2004-01)资助

摘　　要：根据硫醇分子的拓扑结构特点,利用距离矩阵定义了分子拓扑指数WN和位置拓扑指数SG,计算了10余种直链硫醇分子的拓扑指数WN和SG,采用回归分析方法建立了硫醇的气态标准生成焓、气态标准生成自由能、气态标准生成熵、沸点、色谱保留值指数与拓扑指数WN和SG的QSPR模型,复线性相关系数依次为0.999 0,0.999 4,0.999 7,0.993 4,0.995 1,所建立的QSPR模型方程具有良好的稳定性和预测能力,较好地揭示了这些物理化学性质的变化规律。Based on the topological structure characteristics of linear mercaptan,topological indices WN and SG were proposed by distance matrix,and indices WN and SG of more than 10 mercaptans were calculated. Using linear-regression analysis method, a series of quantitative structure-property relationship （QSPR） models among topological indices and some properties of mercaptan including standard enthalpy, standard free energy,standard entropy,boiling point and chromatography retention index,were built and their multiple correlation coefficients were 0. 999 0,0. 999 4, 0. 999 7,0. 993 4 and 0. 995 1, respectively. Results show that good correlations exist among these properties of mercaptan and topological indices WN and SG QSPR models exhibit good stability to predict these physical properties of linear mercaptans.

关 键 词：硫醇 拓扑指数 位置指数 定量结构-性质相关 线性回归分析 热力学性质 

分 类 号：O621.13[理学—有机化学]