用相关指数估算氯代羟基苯甲醛的色谱保留指数

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电拓扑状态指数(En)、连接性指数(mXpv)。用多元回归研究了这些化合物的色谱保留指数(R.I.)与En、mXpv的定量关系。经逐步回归分析,建立了最佳的定量结构—色谱保留指数相关(QSRR)模型:R.I.值=-649.379+824.837E6+461.0301Xvp,n′=22,R=0.988,F=398.22,S=28.78。用Jackknife法检验具有良好的稳健性与预测能力,其计算值与试验值基本吻合,优于文献结果。

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	冯长君
	岳玮
	李鸣建

关键词：氯代羟基苯甲醛衍生物色谱保留指数电拓扑状态指数连接性指数定量结构-色谱保留指数相关模型

Abstract： Based on the chemical topological theory,Kier's molecular connectivity index((()~mX~p_v)) and Hall's electrotopological state index(E_n)of 25 chlorinated hydroxybenzaldehyde derivatives were calculated.The quantitative structure-retention index relationships(QSRR) between the chromatographic retention index(R.I.) of 25 chlorinated hydroxylbenzaldehydes and E_n,()~mX~p_v,were investigated with multiple regression.By forstepwise regression analysis,the best QSRR model is set up as follows: R.I.=-649.379+824.837 E_6+461.030()~1X~p_v,n′=22,R=0.988,F=398.22,S=28.78.Detected by Jackknife method,the model showed better predictability and stability.The calculated values were in good agreement with experimental data and were favorable with literature data.

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Received 2006-11-15; published 2006-11-15

引用本文:

冯长君;岳玮;李鸣建;.用相关指数估算氯代羟基苯甲醛的色谱保留指数[J]. 化学工业与工程, 2006,23(6): 486-490

FENG Chang-jun~1,YUE Wei~2,LI Ming-jian~2 .Estimation of Chromatographic Retention Index of Chlorinated Hydroxybenzaldehyde by Correlated Indexes[J]. Chemcial Industry and Engineering, 2006,23(6): 486-490

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