催化氧化对位取代乙苯/乙苯制备芳酮的热力学分析

采用基团贡献法对对硝基乙苯、乙苯及对乙基苯甲醚中乙基选择氧化反应主副产物的热力学数据进行了估算;并通过建立三个反应体系中各步反应的焓变ΔrHθm、吉布斯自由能变化ΔrGθm和平衡常数K与反应温度T的关系,对反应过程进行了较为详尽的热力学研究。在计算的温度范围内,研究了反应温度对对乙基苯甲醚、对硝基乙苯及乙苯催化氧化制备相应芳酮的影响。分析结果为如何提高目标产物酮的选择性研究提供了基础数据;并对优化反应的工艺条件及今后工业化应用具有重要的指导意义。

Thermodynamic analysis of para-substituted ethylbenzene/ ethylbenzene catalytic oxidation reaction to prepare aromatic ketone

In order to make more effective use of resources, the thermodynamic properties of p-ethylanisole, p-nitroethylbenzene and ethylbenzene oxidation reactions were analyzed. The basic thermodynamic data of the reaction products were estimated through several group-contribution methods. According to the basic thermodynamic principles, the relationships between the reaction temperature and the reaction enthalpy change, reaction Gibbs free energy changes, and the reaction equilibrium constants were established. In the researched reaction temperature range, the influence of reaction temperature in p-ethylanisole, p-nitroethylbenzene and ethylbenzene oxidation reactions were studied. The thermodynamic analysis results provided the basic data for research on improving selectivity of the target product, and the results had important guiding significance to optimizing the reaction conditions and the future of industrialization.