| 氯代苯在盐水溶液中盐效应常数的QSPR研究 |
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| 引用本文： | 余训民,潘清芳.氯代苯在盐水溶液中盐效应常数的QSPR研究[J].长江大学学报(社会科学版),2000(5). |
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| 作者姓名： | 余训民 潘清芳 |
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| 作者单位： | 荆州师范学院化学系!434100(余训民)，荆州师范学院数学系!434104(潘清芳) |
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| 摘 要： | 运用拓扑理论探讨了氯代苯在盐水溶液中盐效应常数ks 与氯代苯和盐结构之间的定量关系 ,给出了新的计算方法 ;计算了盐效应常数ks 的各种理论值 ,并与实验值进行了比较 ,证实了新方法的计算值最接近实际 ;时还讨论了这些数据在环保中的应用
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| 关 键 词： | 盐效应 拓扑指数 氯代苯 QSPR |
A QSPR STUDY ON SALT EFFECT CONSTAND OF CHLOROBENZENE SYSTEM IN SIMPLE SALT SOLUTION |
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| Yu Xunmin,Pan Qingfang.A QSPR STUDY ON SALT EFFECT CONSTAND OF CHLOROBENZENE SYSTEM IN SIMPLE SALT SOLUTION[J].Journal of Yangtze University:Social Sciences,2000(5). |
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| Authors: | Yu Xunmin Pan Qingfang |
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| Institution: | Yu Xunmin 1 Pan Qingfang 2 |
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| Abstract: | An approach based on the molecular topology is used to study the relationship between salt effect constand of chlorobenzene system in the aqueous salt solution and its molecular structure,and an equation is developed which can be used to characterize the structure-property relationship and to predict the salt effect constand of chlorobenzene system in the aqueaus salt solution. These results are compared with the calculated results of Debye-McAulay and Conway-Desnogers-Smith electrostatic theories; Masterton-Lee Scaled particle theory, Mcdevit-Long internal pressure theory and modified internal pressure theory. It is verified that the new model coincides with the experimental value better. |
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| Keywords: | slat effect topology index chlorobenzene system QSPR |
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