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

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.