合成甲苯-2,4-二氨基甲酸丁酯的热力学分析

Thermodynamics of the synthesis of dibutyl toluene-2,4-dicarbamate

采用基团贡献法计算了2,4-二氨基甲苯与尿素和正丁醇反应合成甲苯-2,4-二氨基甲酸丁酯体系中相关组分的标准摩尔生成热、标准摩尔生成自由能和等压摩尔热容,计算了300K^500K温度范围内各反应的焓变、吉布斯自由能和平衡常数并进行了热力学分析。结果表明,合成甲苯-2,4-二氨基甲酸丁酯反应在热力学上是可行的。计算结果为该反应的实验研究及开发提供了理论依据。

The standard enthalpy of formation,free energy and heat capacity of the components in the synthesis of dibutyl toluene-2,4-dicarbamate from 2,4-diamino toluene,urea and butyl alcohol were calculated by methods of group contribution.The enthalpy change,Gibbs free energy and equilibrium constant of the reactions were calculated and discussed at the temperature range of 300-500K.The results indicated that the synthesis of dibutyl toluene-2,4-dicarbamate is thermodynamically feasible,and the obtained results provides theoretical basis for further experimental research and development of the reaction process.