| 基于分子结构矩阵的链烷烃沸点的QSPR研究 |
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| 引用本文： | 刘新华.基于分子结构矩阵的链烷烃沸点的QSPR研究[J].德州学院学报,2012,28(4):27-31. |
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| 作者姓名： | 刘新华 |
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| 作者单位： | 德州学院化学系,山东德州,253023 |
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| 摘 要： | 根据链烷烃的分子结构图构建分子结构矩阵,依照分子结构矩阵行列向量的1—范数建立分子结构参数Pi,qj.对39种链烷烃的沸点进行定量关系—相关性研究,得多元线性回归方程:Tb=31.187p0+17.528p1+16.091p2+15.473p-1+7.313q2+11.255q3+3.479q4-3.376q5-142.475,r=0.997.研究结果表明,分子结构参数Pi,qj.简单易得,与链烷烃的沸点具有优良的相关性和较高的结构选择性.
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| 关 键 词： | 分子结构矩阵 链烷烃 1—范数 沸点 |
QSPR Research on the Boiling Point of Alkanes Based on Molecular Structure Matrix |
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| LIU Xin-hua.QSPR Research on the Boiling Point of Alkanes Based on Molecular Structure Matrix[J].Journal of Dezhou University,2012,28(4):27-31. |
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| Authors: | LIU Xin-hua |
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| Institution: | LIU Xin-hua(Department of Chemistry,Dezhou University, Dezhou Shandong 253023,China) |
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| Abstract: | The molecular structure matrixes were founded according to the molecular structure of alkanes,then the molecular structure parameters(pi and qj)were Constructed based on 1-norm of row vector and column vector of the molecular structure matrixes.The quantitative structure-property relationship(QSPR) of boiling point of 39 alkanes were studied,and the obtained multiple linear regres-sion model was: Tb=31.187p0+17.528p1+16.091p2+15.473p-1+7.313q2+11.255q3+3.479q4-3.376q5-142.475, r = 0.997.The studied results show that molecular structure parameter Pi,qj.Simple are easy,and the boiling point of alkanes has good correlation and the excellent structural selectivity. |
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| Keywords: | molecular structure matrix alkane 1-norm boiling point |
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