Rationalization and Prediction of the Equivalent Alkane Carbon Number (EACN) of Polar Hydrocarbon Oils with COSMO-RS 蟽-Moments

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• 作者：Thomas Lukowicz ; Adrien Benazzouz ; V茅ronique Nardello-Rataj ; Jean-Marie Aubry
• 刊名：Langmuir
• 出版年：2015
• 出版时间：October 20, 2015
• 年：2015
• 卷：31
• 期：41
• 页码：11220-11226
• 全文大小：418K
• ISSN：1520-5827

文摘

The equivalent alkane carbon numbers (EACNs) of 20 polar hydrocarbon oils are determined by the fishtail method. These values supplemented by 43 already reported EACNs of other hydrocarbons are rationalized by using the COSMO-RS 蟽-moments as descriptors for a QSPR analysis. A reliable model, with only two meaningful physicochemical parameters, namely the surface area (M₀^X) and the overall polarity (M₂^X) of the oil X, is able to predict the EACN values of a large variety of oils including (cyclo)alkanes, (cyclo)alkenes, terpenes, aromatics, alkynes, and chloroalkanes and to rationalize structural effects on EACNs. Furthermore, the dependence of the EACN of homologous oils on the chain length provides some molecular insight into how the different oils penetrate into the interfacial film of surfactants.