3,6-二氯-2-甲氧基苯甲酸甲酯合成的热力学计算与分析

Thermodynamic Estimation for Synthesis Mechanism of Dicamba Methyl Ester

采用Benson、Fedors和Rozicka-Domalski基团贡献法对3,6-二氯-2-甲氧基苯甲酸甲酯合成进行热力学计算与分析,得到了反应温度为298.15~383.15 K时的反应焓变、吉布斯自由能变以及平衡常数与温度的关系。结果表明:该合成反应为吸热反应,反应吉布斯自由能变为负值,反应平衡常数数量级为1020,从而证实该反应在热力学上是完全可行的。最后通过实验验证了热力学分析的结果。

Thermodynamic estimation for synthesis mechanism of dicamba methyl ester is performed by the method of Benson,Fedors and Rozicka-Domalski group contributions.The relationship formula of the enthalpy change,Gibbs free energy change and equilibrium constant change with temperature are established at 298.15—383.15 K.The results show that this reaction is endothermic.The change of Gibbs free energy is negative and the equilibrium constant K is 10^（20）,so the reaction is feasible in thermodynamics.Finally,the thermodynamics analysis is confirmed by the experiment results.