摘要
将分子连通指数X进行修正得到Xc,使拓扑指数的结构选择性大大提高 ,与醇类异构体的气相色谱保留指数IR存在良好的线性关系 ;对C9～C14 醇类异构体在PEG - 15 0 0 ,PEG - 2 0M和OV - 10 1三种色谱柱上的IR 进行预测 ,预测值与文献实验值的一致性令人满意 ,平均相对误差分别为0 .83% ,0 .32 %和 0 .37%。
There are better linear relationship between gas chromatographic retention indices(I R)of alcohols isomers and topological indices,X c,which corrected from molecular connectivity indices X.For C 9～C 14 ajcohols isomers,the calculated retention indices are in good agreement with those experimental values on PEG-1500,PEG-20M and OV-101 columns,with mean deviations of 0.83%,0.32%and 0.37% repectively.
