碳酸二甲酯与苯酚酯交换合成碳酸二苯酯热力学分析

Thermodynamic analysis of synthesis of diphenyl carbonate by transesterification of dimethyl carbonate and phenol

用分子模拟软件M aterial stud io、工艺过程模拟软件ChemCAD结合Benson基团贡献法,计算了碳酸二甲酯与苯酚酯交换合成碳酸二苯酯的反应焓变、反应熵变、吉布斯自由能变及平衡常数。结果表明,该反应为吸热反应,升高温度有利于DPC的生成。反应的热力学平衡常数很小,为了提高DPC收率,必须及时移走副产物甲醇。

The reaction heat, reaction entropy change, Gibbs free energy change and equilibrium constant of the reactions were calculated by using Material Studio and ChemCAD software as well as Benson and Joback group contribution methods. The results show that the transesterification is an endothermic reaction and higher temperature is favorable for the synthesis of diphenyl carbonate （DPC）. To overcome the low thermodynamic equilibrium constant limitation, byproduct methanol must be removed instantly to enhance DPC yield.