饱和一元脂肪醇沸点QSPR研究QSPRStudyon-南华大学学报.PDF

24 3 () Vol. 24 No. 3 2010 9 Journalof niversity of South China( Science and Technology) Sep. 2010 : 1673- 0062( 2010) 03- 0088- 04 饱和一元脂肪醇沸点QSPR研究 1, 3 2 3 3 3 1* 彭国文 ,肖方竹 , 邹和辉 ,胡肇航 , 曾 波, 聂长明 ( 1. , 421001; 2. , 421001; 3. , 421001) :以分子图的邻接矩阵为基础, 利用 子 i的平衡电负性对分子图的顶点进行 v 0 1 着色, 从改进分子连接性指数中的点价 D入手, 构建新的拓扑指数 Tp 和 Tp, 并与i 119种饱和 一元脂肪醇的沸点 Tb进行关联, 建立了QSPR模型. 结果表明所建立的 QSPR模型具有良好的稳定性和预测能力. :拓扑指数; 平衡电负性; 脂肪醇; 沸点; QSPR : O641 : A QSPR Study on Boiling Point of FattyAlcohol 1, 3 2 3 PENG Guo-wen , XIAO Fang-zhu, OU He-hui, 3 3 1* HU hao-hang, ENG Bo, NIE Chang-m ing ( 1. School of Chem istry and Chem icalEngineering, niversity of South China, H engyang, Hunan 421001, China; 2. Schoolof PublicH ealth, niversity of South China,H engyang,Hunan 421001, China; 3. Chuangshan College, niversity of South China,H engyang,Hunan 421001, China) Abstract: Based on themolecularmap adjacencym atrix and the characteristic of atom i, 0 1 we introduced a new topological index TpTp by defining equilibrium electronegativity of atoms and coloring atoms in molecular graph w ith equilibrium electronegativity, which was v done through mi proving the valence conne