| 烷烃QSPR研究的一种拓扑新方法 |
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| 引用本文： | 周长会,吴启勋,翟文俏. 烷烃QSPR研究的一种拓扑新方法[J]. 甘肃联合大学学报(自然科学版), 2012, 0(3): 52-55 |
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| 作者姓名： | 周长会 吴启勋 翟文俏 |
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| 作者单位： | 青海民族大学化学与生命科学学院 |
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| 摘 要： | 为能更好地研究饱和烷烃的沸点及熵,从距离矩阵和邻接矩阵出发,建立了新的拓扑指数W.利用W与烷烃分子的沸点及熵分别进行关联建立回归模型,其相关性R大于0.99.因此利用新拓扑指数W建立的回归方程可以较好对未知饱和烷烃分子的沸点及熵进行预测.
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| 关 键 词： | 烷烃 QSPR 拓扑方法 残差分析 |
New Topological Method of Alkane QSPR |
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| ZHOU Chang-hui,WU Qi-xun,ZHAI Wen-qiao. New Topological Method of Alkane QSPR[J]. Journal of Gansu Lianhe University :Natural Sciences, 2012, 0(3): 52-55 |
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| Authors: | ZHOU Chang-hui WU Qi-xun ZHAI Wen-qiao |
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| Affiliation: | (School of Chemistry,Qinghai University for Nationalities,Xining 810007,China) |
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| Abstract: | To research the boiling point and entropy of saturated alkanes better,a new topological index W was put forword by using distance matrix and adjacency matrix.The regression model is established separately by the interaction between W,the boiling point and entropy of saturated alkanes.The correlation R is greater than 0.99.From the regression equation established by the new topological index W,unknown saturated alkanes molecules’ boiling point and entropy can be predicted. |
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| Keywords: | alkane QSPR topological method residual analysis matrix |
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