CAJ | 학술논문

尿素、甲苯二胺与苯酚反应合成甲苯二氨基甲酸苯酯为一复合反应体系.对该类反应体系进行分析并提出了本反应的 4 种可能反应路径,采用基团贡献法对 4 种反应路径中各组分的热力学数据以及各反应的焓变、Gibbs自由能变和平衡常数进行了计算,依据热力学计算结果并结合文献实验数据分析反应路径的可行性及难易程度.结果表明,由尿素、甲苯二胺与苯酚合成甲苯二氨基甲酸苯酯的较好反应路径为:尿素首先与苯酚反应合成氨基甲酸苯酯,然后氨基甲酸苯酯与甲苯二胺反应得到终产物甲苯二氨基甲酸苯酯.计算及分析结果可为该反应的实验研究及过程开发提供理论指导.
뇨소、갑분이알여분분반응합성갑분이안기갑산분지위일복합반응체계.대해류반응체계진행분석병제출료본반응적 4 충가능반응로경,채용기단공헌법대 4 충반응로경중각조분적열역학수거이급각반응적함변、Gibbs자유능변화평형상수진행료계산,의거열역학계산결과병결합문헌실험수거분석반응로경적가행성급난역정도.결과표명,유뇨소、갑분이알여분분합성갑분이안기갑산분지적교호반응로경위:뇨소수선여분분반응합성안기갑산분지,연후안기갑산분지여갑분이알반응득도종산물갑분이안기갑산분지.계산급분석결과가위해반응적실험연구급과정개발제공이론지도.
The synthesis of diphenyl toluene dicarbamate from urea, toluene diamine and phenol is a complex reaction system. On the basis of the analysis for similar reaction system, four possible reaction pathways for synthesizing diphenyl toluene dicarbamate via urea route were proposed. The fundamental thermodynamic data of components in this reaction system were calculated by several methods of group contribution. The reaction enthalpy, Gibbs free energy change and equilibrium constant of all the reactions of the four possible reaction pathways were obtained. According to the results of thermodynamic calculation and experimental data in literature, the feasibility and difficulty of each reaction pathway were discussed. The results show that a better reaction pathway is urea reaction with phenol to give phenyl carbamate and then phenyl carbamate interacting with toluene diamine to form diphenyl toluene dicarbamate. The results from thermodynamic calculation and analysis can provide a theoretical basis for the experimental study and process development of the reaction.