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A benzene chain-based contribution method for prediction of physical properties of aromatic compounds

机译：预测芳族化合物物理性质的基于苯链的贡献方法

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摘要

The physical properties of aromatic and condensed ring especially polybenzene compounds are severely lacking and difficult to obtain from experiment, while the existing estimation methods are hard to be applied to this system. A new benzene chain-based contribution (BC–C) method is proposed on the basis of the three order group contribution method of Marrero and Gani method in this study, several new groups are defined by considering their benzene chain structure. The boiling point and critical properties are estimated using the BC–C and Joback–Reid methods and their average relative deviation are compared. Through the critical properties estimated by the BC–C method, the liquid densities can be calculated using the Riedel and Yamada–Gunn equations. The calculated data agreed well with the literature data with an overall average absolute relative deviation of less than 10%. The BC–C method provides a new and easy approach for prediction of the physical properties of aromatic compounds through defining of the new groups and receives precise predicted results.
机译：芳香族和稠环特别是多苯化合物的物理性质严重缺乏，难以从实验中获得，而现有的估算方法难以应用于该系统。在Marrero和Gani方法的三阶基团贡献方法的基础上，提出了一种新的基于苯链的贡献（BC–C）方法，并通过考虑其苯链结构定义了几个新的基团。使用BC–C和Joback–Reid方法估算沸点和临界特性，并比较它们的平均相对偏差。通过BC–C方法估计的关键特性，可以使用Riedel和Yamada–Gunn方程计算液体密度。计算的数据与文献数据非常吻合，总体平均绝对相对偏差小于10％。 BC–C方法通过定义新的基团并提供精确的预测结果，为预测芳族化合物的物理性质提供了一种新的简便方法。

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