醇类化合物气相色谱保留值的预测  

The prediction on the gas chromatography Retention Index of Alcohols

作　　者：包锦渊[1] 魏海茹 

机构地区：[1]青海民族学院化学系,青海西宁810007 [2]山西省运城市气象局,山西运城044000

出　　处：《安徽农业科学》2007年第17期5025-5026,5029,共3页Journal of Anhui Agricultural Sciences

基　　金：青海省重点科技攻关资助项目(2004-N-149)

摘　　要：定义原子i的特征值为pi,并在邻接矩阵的基础上提出1个新的基团连接性指数nY和羟基定位参数m,用0Y、m与25种醇在6种固定相上的气相色谱保留指数RI进行关联,其相关系数均大于0.99,因而是一种较好的预测醇类化合物气相色谱保留值的方法。Characteristic value of atom i is defined as pi , and a new hydrogen connectivity index ^nY and parameter m which measures the location of the hydroxyl is taken out on the basis of neighbor matrix, the coefficient is bigger than 0,99 by ^0Y,m and chromatographic retention indices RI of 25 alcohols on six stationary phases have been predicted. Therefore, the model is a more satisfactory method for prediction of chromatographic retention indices of alcohols.

关 键 词：气相色谱保留值 基团连接性指数 醇类化合物 定量结构-色谱保留相关性 

分 类 号：O623.4[理学—有机化学]