氨基甲酸酯裂解制HDI热力学分析

Thermodynamic analysis of catalytic decomposition of dimethyl-hexane-1,6-dicarbamate to hexamethylene-1,6-diisocyanate

由六亚甲基二氨基二甲酸甲酯(HDU)裂解合成六亚甲基-1,6-二异氰酸酯(HDI)为一复合反应体系。用基团贡献法计算了该反应体系的反应热、吉布斯自由能变化、化学反应平衡常数。计算数据与文献值及实验结果比较,表明计算结果可靠,对实验室研究及工业化生产都有重要的指导意义。

The catalytic decomposition of dimethyl-hexane-1,6-dicarbamate （HDU） to hexamethylene-1,6-diisocyanate （HDI） was a complex reaction system. The reaction heat, Gibbs free energy change and equilibrium constant of the reactions were calculated by methods of group contribution. The estimated data were compared with the literature and experimental data, and the results showed that they are reliable, which could be used to guide the laboratory research and industrial production.