用相关指数估算氯代羟基苯甲醛的色谱保留指数

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。

Estimation of Chromatographic Retention Index of Chlorinated Hydroxybenzaldehyde by Correlated Indexes

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.