脂肪醇气相色谱保留指数与结构的相关性

根据分子拓扑理论,采用了2个拓扑指数.将这2个拓扑指数用于脂肪醇定量结构-保留关系的研究,发现它们与25种脂肪醇在6种固定相上的气相色谱保留指数存在优良的相关性,表明2个拓扑指数能较好地反映化合物的结构特征.由此得到了新的定量结构-保留关系模型,并建立了6个线性方程,相关系数均高于0.98,在固定相SE-30上的平均相对偏差仅为1.30%.这些方程可用于脂肪醇气相色谱保留指数的预测.

Correlation between gas chromatographic retention index and structure of aliphatic alcohol

Based on the molecular topological theory,two topological indices were adopted in this paper.They were used for studying the quantitative structure-retention relationship(QSRR).It was found that they had high correlativity with the gas chromatographic retention indices of 25 aliphatic alcohols on six different stationary phases(SE-30,OV-3,OV-7,OV-11,OV-17 and OV-25).This shows that the two topological indices can reveal the structural information of aliphatic alcohols.So new QSRR model was obtained and six linear regression equations were proposed.All the correlation coefficients are larger than 0.98.The average relative deviation is only 1.30% on the stationary phase(SE-30).These equations are effective to forecast the gas chromatographic retention indices of aliphatic alcohols.