Determination of Abraham Model Solute Descriptors for 62 Additional C10 through C13 Methyl- and Ethyl-Branched Alkanes

IF 1.2 4区化学 Q4 CHEMISTRY, PHYSICAL

Physics and Chemistry of Liquids Pub Date : 2023-02-01 DOI:10.3390/liquids3010010

Ramya Motati, W. Acree

引用次数: 3

Abstract

Abraham model solute descriptors are reported for the first time for 62 additional C10 through C13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane stationary phase column. The 95 alkane solutes that have known descriptor values were used to construct the Abraham model KRI versus L-solute descriptor correlation needed in our calculations. The calculated solute descriptors can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties. The predictive computations are illustrated by estimating the air-to-polydimethylsiloxane partition coefficient for each of the 157 alkane solutes.

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62种C10 - C13甲基和乙基支链烷烃亚伯拉罕模型溶质描述子的测定

首次报道了另外62种C10 - C13甲基和乙基支链烷烃的亚伯拉罕模型溶质描述符。采用发表的气相色谱保留Kováts保留指数测定了从角鲨烷固定相柱洗脱的157种烷烃溶质的数值。95个已知描述值的烷烃溶质被用来构建我们计算所需的亚伯拉罕模型KRI与l -溶质描述符的相关性。计算出的溶质描述符可以与先前发表的Abraham模型相关性结合使用，以预测广泛的重要物理化学和生物特性。通过估算157种烷烃溶质的空气-聚二甲基硅氧烷分配系数来说明预测计算。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physics and Chemistry of Liquids 化学-物理：凝聚态物理

CiteScore

3.30

自引率

8.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Physics and Chemistry of Liquids publishes experimental and theoretical papers, letters and reviews aimed at furthering the understanding of the liquid state. The coverage embraces the whole spectrum of liquids, from simple monatomic liquids and their mixtures, through charged liquids (e.g. ionic melts, liquid metals and their alloys, ions in aqueous solution, and metal-electrolyte systems) to molecular liquids of all kinds. It also covers quantum fluids and superfluids, such as Fermi and non-Fermi liquids, superconductors, Bose-Einstein condensates, correlated electron or spin assemblies. By publishing papers on physical aspects of the liquid state as well as those with a mainly chemical focus, Physics and Chemistry of Liquids provides a medium for the publication of interdisciplinary papers on liquids serving its broad international readership of physicists and chemists.