对氨基苯甲酸酯同系物的高效液相色谱保留行为与结构参数的相关性

Studies on the Correlations Between the High Performance Liquid Chromatographic (HPLC) Retention Values of p Aminobenzoates and Their Structure Parameters

测定了一组对氨基苯甲酸酯同系物的高效液相色谱容量因子ｋ′和保留指数ＩＲ，建立了ｌｎｋ′和ＩＲ与摩尔折射、ｖａｎｄｅｒＷａａｌｓ体积、一阶分子连接性指数。

The HPLC retention values (the capacity factors k ′ and retention indexes I R ) of twelve p aminobenzoates were determined and their correlation equations between ln k ′ or I R and the molecular strcture parameters including the molar refractivity ( MR ), van der Waals volume ( V W), the first order molecular connectivity index ( 1 χ ) and the total energy ( E T) were also established with the method of stepwise multiple regression analyses. The correlation equations showed that both ln k ′ and I R of eight normal alkyl p aminobenzoates were well linearly correlated with MR,V W, 1 χ and E T respectively. When other four branched chain alkyl p aminobenzoates were included, the coefficients of correlation between ln k ′ or I R and 1 χ were still very high but the linear correlations between ln k ′ or I R and other three structure parameters dropped. The correlations could be enhanced by inclusion of the square of the dipole moment ( μ 2) which expresses the polarities of compounds in those correlation equations. The above results suggested that the different values of the HPLC retention of isomers came from their different polarities. MR,V W and E T could be used to predict the HPLC retention values of normal alkyl p aminobenzoates, but was not able to distinquish the different polarities of isomers and their different HPLC retention parameters. 1 χ was a better structure parameter to predict the HPLC retention values of homologues including branched chain compounds.