Because of the importance of thermodynamic behavior of Polycyclic Aromatic Hydrocarbon (PAH) compounds in coal tar pitch carbonization process, a thermodynamic model for the prediction of thermodynamic properties of PAH compounds is developed. Heat capacity functions as well as standard thermodynamic properties of PAHs in solid, liquid, and gas states are estimated using modified group additivity algorithms first proposed by Richard and Helgeson and thermal physical data of those PAHs for which enough experimental data exists in the literature. For the first time, initial calculated thermodynamic properties of PAHs are optimized by applying the CALPHAD (CaLculation of PHAse Diagrams) approach where all thermodynamic data are rendered consistent with phase transitions and vapor pressure data. The heat capacity function of PAHs exhibiting thermal anomaly behavior is modeled as a specific case. This modeling is performed using an order-disorder approach with the Compound Energy Formalism (CEF). Good agreement has been obtained between the predicted thermodynamic properties of PAHs and available experimental data. The proposed model has improved the predictive capacity compared to that of the previous models predicting thermodynamic properties of PAHs at typical temperature ranges of the carbonization process. The application of the model to predict the thermodynamic properties of major and high molecular weight PAHs available in coal tar pitch has been discussed.

由于多环芳烃 (PAH) 化合物在煤焦油沥青碳化过程中的热力学行为的重要性，开发了用于预测 PAH 化合物热力学性质的热力学模型。热容量函数以及多环芳烃在固态、液态和气态下的标准热力学性质是使用由 Richard 和 Helgeson 首次提出的改进的群可加性算法以及文献中存在足够实验数据的那些多环芳烃的热物理数据来估计的。首次通过应用 CALPHAD（计算 PHA 酶图）方法来优化 PAH 的初始计算热力学性质，其中所有热力学数据都与相变和蒸气压数据保持一致。表现出热异常行为的多环芳烃的热容函数被建模为特定情况。该建模使用具有复合能量形式主义 (CEF) 的有序-无序方法进行。多环芳烃的预测热力学性质与可用实验数据之间取得了良好的一致性。与之前预测多环芳烃在碳化过程的典型温度范围内的热力学性质的模型相比，所提出的模型提高了预测能力。已经讨论了该模型在预测煤焦油沥青中可用的主要和高分子量 PAH 的热力学性质方面的应用。多环芳烃的预测热力学性质与可用实验数据之间取得了良好的一致性。与先前预测多环芳烃在碳化过程的典型温度范围内的热力学性质的模型相比，所提出的模型提高了预测能力。已经讨论了该模型在预测煤焦油沥青中可用的主要和高分子量 PAH 的热力学性质方面的应用。多环芳烃的预测热力学性质与可用实验数据之间取得了良好的一致性。与先前预测多环芳烃在碳化过程的典型温度范围内的热力学性质的模型相比，所提出的模型提高了预测能力。已经讨论了该模型在预测煤焦油沥青中可用的主要和高分子量 PAH 的热力学性质方面的应用。