{"title":"长链酯的定量结构-气相色谱保留指数关系:以麝香精油成分为例","authors":"M. Mladenović, N. Radulović","doi":"10.2298/FUPCT1602097M","DOIUrl":null,"url":null,"abstract":"Motivated by a recent identification of two homologous series of branched butanoates and pentanoates in S. pecten-veneris essential oil, with an apparently regular change of their retention index (RI) values, we decided to examine the generality of such structure-chromatographic property relationship. Based on the experimentally obtained retention data (RI values of in total 20 compounds) of hexyl, decyl, tridecyl, tetradecyl, pentadecyl, hexadecyl, heptadecyl, octadecyl, heneicosyl and tricosyl isobutanoates and 3- methylbutanoates and selected 2-methylbutanoates, a model was built up that correlates the total number of carbon atoms, Wiener (WI), Balaban (BI) and molecular topological (MTI) indices of the mentioned esters and their RI data (RI = 240.5 + 91.2 x C + 2.94 x WI + 4.6 x 10-5 x BI - 0.381 x MTI). The obtained equation represents a new and simple tool for the prediction of gas chromatographic (retention indices) data for esters of straight long-chain fatty alcohols and branched short aliphatic acids.","PeriodicalId":12248,"journal":{"name":"Facta Universitatis - Series: Physics, Chemistry and Technology","volume":"62 1","pages":"97-104"},"PeriodicalIF":0.0000,"publicationDate":"2016-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"QUANTITATIVE STRUCTURE-GAS CHROMATOGRAPHIC RETENTION INDEX RELATIONSHIP OF LONG-CHAIN ESTERS: THE CASE OF SCANDIX PECTEN-VENERIS L. ESSENTIAL-OIL CONSTITUENTS\",\"authors\":\"M. Mladenović, N. Radulović\",\"doi\":\"10.2298/FUPCT1602097M\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Motivated by a recent identification of two homologous series of branched butanoates and pentanoates in S. pecten-veneris essential oil, with an apparently regular change of their retention index (RI) values, we decided to examine the generality of such structure-chromatographic property relationship. Based on the experimentally obtained retention data (RI values of in total 20 compounds) of hexyl, decyl, tridecyl, tetradecyl, pentadecyl, hexadecyl, heptadecyl, octadecyl, heneicosyl and tricosyl isobutanoates and 3- methylbutanoates and selected 2-methylbutanoates, a model was built up that correlates the total number of carbon atoms, Wiener (WI), Balaban (BI) and molecular topological (MTI) indices of the mentioned esters and their RI data (RI = 240.5 + 91.2 x C + 2.94 x WI + 4.6 x 10-5 x BI - 0.381 x MTI). The obtained equation represents a new and simple tool for the prediction of gas chromatographic (retention indices) data for esters of straight long-chain fatty alcohols and branched short aliphatic acids.\",\"PeriodicalId\":12248,\"journal\":{\"name\":\"Facta Universitatis - Series: Physics, Chemistry and Technology\",\"volume\":\"62 1\",\"pages\":\"97-104\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-11-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Facta Universitatis - Series: Physics, Chemistry and Technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2298/FUPCT1602097M\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Facta Universitatis - Series: Physics, Chemistry and Technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2298/FUPCT1602097M","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
摘要
由于最近在山茱萸精油中发现了两个同源系列的支链丁酸酯和戊酸酯，它们的保留指数(RI)值有明显的规律变化，我们决定研究这种结构-色谱性质关系的普遍性。根据实验得到的已烷基、癸基、三烷基、十四烷基、十五烷基、十六烷基、十七烷基、十八烷基、十六烷基异丁酸酯和3-甲基丁酸酯以及选定的2-甲基丁酸酯的保留数据(RI值)，建立了碳原子总数Wiener (WI)、所述酯类化合物的Balaban (BI)和分子拓扑(MTI)指数及其RI数据(RI = 240.5 + 91.2 × C + 2.94 × WI + 4.6 × 10-5 × BI - 0.381 × MTI)。所得方程为预测直长链脂肪醇和支链短脂肪酸酯的气相色谱(保留指数)数据提供了一种新的简便工具。
QUANTITATIVE STRUCTURE-GAS CHROMATOGRAPHIC RETENTION INDEX RELATIONSHIP OF LONG-CHAIN ESTERS: THE CASE OF SCANDIX PECTEN-VENERIS L. ESSENTIAL-OIL CONSTITUENTS
Motivated by a recent identification of two homologous series of branched butanoates and pentanoates in S. pecten-veneris essential oil, with an apparently regular change of their retention index (RI) values, we decided to examine the generality of such structure-chromatographic property relationship. Based on the experimentally obtained retention data (RI values of in total 20 compounds) of hexyl, decyl, tridecyl, tetradecyl, pentadecyl, hexadecyl, heptadecyl, octadecyl, heneicosyl and tricosyl isobutanoates and 3- methylbutanoates and selected 2-methylbutanoates, a model was built up that correlates the total number of carbon atoms, Wiener (WI), Balaban (BI) and molecular topological (MTI) indices of the mentioned esters and their RI data (RI = 240.5 + 91.2 x C + 2.94 x WI + 4.6 x 10-5 x BI - 0.381 x MTI). The obtained equation represents a new and simple tool for the prediction of gas chromatographic (retention indices) data for esters of straight long-chain fatty alcohols and branched short aliphatic acids.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
