一种预测烷烃衍生物的色谱保留指数的新方法

A New Method for Estimating Gas Phase Chromatographic Retention Index of Alkane Derivatives

针对烷烃衍生物的气相色谱保留指数进行预测,利用主原子数(N)、主链碳原子数(N′)、相对电负性(Xr)、取代参量(P)和团位置参量(q)等分子参数建立了定量预测醇、硫醇、醚、硫醚、醛、酮、酸和酯等烷烃衍生物的气相色谱保留指数(RI)的数学模型,相关系数均大于0.999。240多个标的物的计算值与其实验值都非常吻合,平均相对误差小于1%。研究结果表明,分子参数法的物理意义明确、操作简单、使用方便,是进行定量构效关系(QSPR)研究的一种简便可行的方法。

A quantitative mathematic model for predicting the gas phase chromatographic retention index(RI)of alkane derivatives is set up by using the molecule parameters,i.e.main atomic numbers(N),carbon atomic numbers on the backbone chain(N′),relative electrogrativity(Xr),substituting parameter(P)and position parameter of functional group(q).Correlation coefficients of the model are more than 0.999.The calculated values of gas phase chromatography retention index for more than 240 title compounds based on the model are excellently consistent with those from experiment of alkane derivatives,their mean relative error is less than 1%.The researched results indicate that this method is simple and valid for the research of QSPR,it is easy computation and clear physical significance.