不饱和链烃沸点的QSPR研究  

QSPR Research on the Boiling Points of Unsaturated Chain Hydrocarbons

作　　者：王青松[1] 刘娟[1] 徐美荣[1] 冯长君[1] 

机构地区：[1]徐州师范大学化学系,徐州221116

出　　处：《武汉理工大学学报》2006年第3期117-120,共4页Journal of Wuhan University of Technology

基　　金：江苏省高校自然科学基金(02KJB150008)

摘　　要：基于不饱和链烃的分子结构特征、化学拓扑环境及邻接矩阵,新建3类拓扑指数:边价连接性指数,距离连接性指数,磁峰连接性指数。经逐步回归建立了三元最佳数学模型。经Jackknife法检验,具有总体可接受的稳健性。符合Mihalic等人的建模要求。Based on the chemical topological surroundings, characteristics of the molecular structures and adjace-ncy rnatric, 3 novel topological indices called distance connectivity index, edge valence connectivity index and connectivity index of magnetic peak number respectively, were set up. A saris-factory quantitative structural model was developed. The calculated values by the model were obtained in good agreement with experimental data. Furthermore, the robustness of the model was verified with the Jackkni-fed rnethod. It should have overall acceptable steadiness and conform to Mihalic demand of construct model.

关 键 词：不饱和链烃 沸点 拓扑指数 定量结构性质相关性 

分 类 号：O656.4[理学—分析化学]