多取代烷基苯Kovats保留指数预测

Prediction of the Kovats Retention Indices of Polysubstituted Alkylbenzenes

提出一种从苯、单取代烷基苯及同取代基双取代烷基苯保留指数预测相关多取代烷基苯保留指数的简单、准确的新方法。只需做较少的实验，便可预测大量相关化合物的保留指数。研究表明，在４种固定相ＯＶ－１０１，Ｓｑｕａｌａｎｅ，ＳＥ－３０，ＰＥＧ－２０Ｍ上，计算出每一根柱子的保留指数Ⅰ的标准偏差在±２．４ｉ．ｕ．～±３．７ｉ．ｕ．之间。

in this paper, a simple method, using the Kovats retention indices of benzene, monosubstituted alkylbenzenes and disubstituted alkylbenzenes to predict the Kovats retention indices of related polysubstituted alkylbenzenes, is proposed. The Kovats retention index of polysubstituted alkylbenzene can be calculated from the contributions of ① the benzene ring, ②various substituents and ③ the sum of interaction factors of various substituents. Values for contributions from various substituents can be obtained by subtracting the Kovats retention index of benzene from that of monosubstituted alkylbenzenes. Values for contributions from the sum of interaction factors of various substituents can be obtained by permutation and combination of each substituent with other substituents. When the disubstituted alkylbenzene has the same substituents, the values of interaction factor can be obtained by subtracting the Kovats retention index of benzene and two times of the values of substituent contribution from that of disubstituted alkylbenzenes. When the disubstituted alkylbenzene has the different substituents, the value of interaction factor is equal to the sum of each values of interaction factor of two same substituents divided by two. The universality of the methods is demonstrated by predicting a total of 117 Kovats retention indices of related polysubstituted alkylbenzenes on capillary column with OV-101,Squalane, SE-30 and PEG-20M stationary phases. The standard deviations of Kovats retention indices on each column is ±2. 4 to ± 3. 7 index units.