| 用分子形状指数估算氯代羟基苯甲醛的气相色谱保留指数 |
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| 引用本文： | 冯长君. 用分子形状指数估算氯代羟基苯甲醛的气相色谱保留指数[J]. 化工科技, 2007, 15(4): 9-12 |
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| 作者姓名： | 冯长君 |
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| 作者单位： | 徐州师范大学,化工学院,江苏,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金 , 徐州师范大学校科研和教改项目 |
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| 摘 要： | 基于化学拓扑理论,计算了25种氯代羟基苯甲醛衍生物的分子形状指数(mK)。用多元回归方法研究了这些化合物的气相色谱保留指数(RI)与mK及取代基距离参数(L)的定量关系。经逐步回归分析,建立了最佳的定量结构-色谱保留指数的二元相关(QSRR)模型,其相关系数(R)为0.991。用Jackknife法检验该模型具有良好的稳健性与预测能力,其计算值与实验值基本吻合。
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| 关 键 词： | 氯代羟基苯甲醛衍生物 色谱保留指数 分子形状指数 定量结构-色谱保留指数相关模型 |
| 文章编号： | 1008-0511（2007）04-0009-04 |
| 收稿时间： | 2007-04-06 |
| 修稿时间： | 2007-04-06 |
Estimation of chromatographic retention index of chlorinated hydroxylphenylaldehydes by the molecule shape index |
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| FENG Chang-Jun. Estimation of chromatographic retention index of chlorinated hydroxylphenylaldehydes by the molecule shape index[J]. Science & Technology In Chemical Industry, 2007, 15(4): 9-12 |
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| Authors: | FENG Chang-Jun |
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| Affiliation: | School of Chmistry and Chemical Engineering, Xuzhou Normal University, Xuzhou 221116, China |
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| Abstract: | On the basis of the chemical topological theory,Kier's molecule shape index(mK) of 25 chlorinated hydroxyl-phenylaldehydes were calculated in this paper.The quantitative structure-retention index relationship(QSRR) between the chromatographic retention index(RI) of 25 chlorinated hydroxyl-phenylaldehydes and mK and L(the distance parameter of substituent in molecule) was investigated with multiple regression.By forstepwise regression analysis,the best QSRR model was set up,and the bivariate correlation coefficients were more than 0.991.Using jackknifed method,the model possessed better predictability and robustness.The calculated values were in good agreement with experimental data and compared favorably with literature data. |
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| Keywords: | Chlorinated hydroxyl-phenylaldehydes Chromatographic retention index Kier's molecule shape index Quantitative structure-retention index relationship(QSRR) |
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