Abstract

The calculated thermodynamic functions of a primary coal tar fraction with a final boiling point of 300°C were presented for the modeling of hydrogenation products using an additive method. Based on model reactions of the hydrogenation of o-cresol, it was demonstrated that the hydrogenation of an aromatic ring is more likely than the hydrogenolysis of the bonds of methyl and hydroxyl groups with the aromatic ring in a temperature range of 700 K. The heat capacity, enthalpy, entropy, and Gibbs energy were calculated for the total composition of coal tar with a final boiling point of 300°C taking into account the additivity of thermodynamic functions in a temperature range of 298–1000 K. It was shown that these data can be used in the process modeling of the hydrogenation conversion of the primary coal tar fraction.

中文翻译：

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用加法测定原煤焦油馏分的热力学函数

摘要

最终沸点为 300°C 的初级煤焦油馏分的计算热力学函数用于使用加法方法对加氢产物进行建模。基于o的加氢模型反应-甲酚，证明在 700 K 的温度范围内，芳香环的氢化比甲基和羟基与芳香环的键的氢解更有可能。 热容、焓、熵和吉布斯能考虑到热力学函数在 298-1000 K 温度范围内的可加性，计算了最终沸点为 300°C 的煤焦油的总成分。结果表明，这些数据可用于初级煤焦油馏分的加氢转化。