| 拓扑指数在预测氯代苯同分异构体的色谱保留值中的应用 |
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| 引用本文： | 侯镜德 冯建跃. 拓扑指数在预测氯代苯同分异构体的色谱保留值中的应用[J]. 分析测试学报, 1998, 17(5): 64-66 |
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| 作者姓名： | 侯镜德 冯建跃 |
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| 作者单位： | 浙江大学分析测试中心 |
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| 摘 要： | 采用三阶分子连接性指数计算分子有效表面积参数和有效体积参数，从而使ＵＮＩＦＡＣ基团贡献法能关联和预测氯代苯同分异构体的色谱保留值，实验值与预测值的相对误差小于１０％。
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| 关 键 词： | 同分异构体，色谱保留值，拓扑指数 |
Application of Topologic Index in the Prediction of Chromatographic Retention of Chlorinated Benzene Isomers |
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| Hou Jingde,Feng Jianyue,Lu Wenchu. Application of Topologic Index in the Prediction of Chromatographic Retention of Chlorinated Benzene Isomers[J]. Journal of Instrumental Analysis, 1998, 17(5): 64-66 |
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| Authors: | Hou Jingde Feng Jianyue Lu Wenchu |
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| Abstract: | The effective surface area and effective volume parameters were calculated with the third order molecular connectivity index. The chromatographic retentions of chlorinated benzene isomers were predicted by UNIFAC group contribution model. The results showed that the calculated values of retention for the isomers were in agreement with experimental results, the relative error was less than 10%. |
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| Keywords: | Isomer Chromatographic retention Topologic index |
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