合成甲苯二氨基甲酸苯酯的热力学分析

二氨基甲苯与碳酸二苯酯合成甲苯二氨基甲酸苯酯(TDC)反应是一个经过中间步骤的分步串联过程。采用基团贡献法计算了该反应体系的焓变、吉布斯自由能变化和化学反应平衡常数。结果表明:合成TDC反应在热力学上是可行的,而且该反应为吸热反应,升高温度有利于TDC的生成。计算数据与相关文献值比较,表明计算结果可靠,对该反应的进一步实验研究有重要的指导意义。

Thermodynamics of the synthesis of diphenyl toluene dicarbamate

The synthesis of diphenyl toluene dicarbamate from diaminotoluene and diphenyl carbonate is a series reaction.The enthalpy change,Gibbs free energy and equilibrium constant of the reactions were calculated by methods of group contribution.The results indicated that the synthesis of diphenyl toluene dicarbamate is thermodynamically feasible,and the reactions are all endothermic,which means that increasing temperature is in favor of the synthesis of diphenyl toluene dicarbamate.The comparison between the estimated data and the literature data showed that the estimated results were reasonable,which could provide a guide for the further study.