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Contributions of aromatic conjunction and aromatic inner carbons to molar volume of polyaromatic hydrocarbons

机译:芳族连接和芳族内部碳对聚芳烃摩尔体积的贡献

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摘要

A modification of our previous equation for estimation of the molar volume of hydrocarbons on the basis of atomic group contributions was made to be able to extend the applicability to a wide variety of hydrocarbons, including condensed polyaromatic hydrocarbons (CPAHC), which are main components in heavy oils. Two atomic groups were additionally selected to characterize CPAHC, namely aromatic conjunction (ac) and aromatic inner (ai) carbons. Utilizing the molar volume data for pure CPAHC in literature, increments in the molar volume by the presence of the two groups were evaluated by a regression analysis as 2.8 and 8.6 ml/mol, respectively. The molar volumes of hydrocarbon mixtures in heavy oils containing CPAHC, estimated with the above increments, agree well with those observed. The equation is applicable to polyaromatic hydrocarbons with the ring numbers up to seven in both forms of pure substances and their mixtures.
机译:我们对以前的基于原子基团贡献来估算烃的摩尔体积的方程进行了修改,以便能够将其适用性扩展到包括缩聚多芳烃(CPAHC)在内的多种烃中重油。另外选择了两个原子基团来表征CPAHC,即芳族连接(ac)和芳族内部(ai)碳。利用文献中纯CPAHC的摩尔体积数据,通过回归分析将两组存在下的摩尔体积增量分别评估为2.8 ml / mol和8.6 ml / mol。按照上述增量估算,含CPAHC的重油中烃混合物的摩尔体积与观察到的摩尔体积非常吻合。该方程式适用于两种形式的纯物质及其混合物中环数最多为7的聚芳烃。

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