Rational Design of Reaction Process for Preparation of Hexane Trimethylene Isocyanate from Hexanetricarbonitrile
HUHE Dule, SONG Yucong, YANG Qiusheng, DING Xiaoshu, LI Zhihui, WANG Yanji
Hebei Key Laboratory of Green Chemical Industry and Energy Efficiency, School of Chemical Engineering and Technology, Hebei University of Technology, Tianjin 300130, China
Abstract：1,3,6-hexanetricarbonitrile (HTCN) has important applications in special isocyanates and battery electrolytes. In this paper, an efficient, green and safe reaction process for the preparation of 1,3,6-hexane trimethylene isocyanate (HTMI) from HTCN was proposed. Three parameters such as free energy, atomic utilization rate and safety index of each reaction were calculated, and a coupling reaction system was constructed to strengthen the reaction process. It was found that the hydrogenation reaction with methanol-water as the hydrogen carrier for HTCN hydrogenation to 1,3,6-hexanetrimethylene amine (HTMA) and the reaction with CO2-methanol as the methoxycarbonylating agent for HTMA methyloxycarbonylation to 1,3,6-hexanetrimethylene methylcarbamate (HTMC) had obvious advantages respectively. The coupling design of dimethyl carbonate methoxycarbonylation reaction of HTMA combined with oxidative carbonylation of methanol, and the coupling design of CO2-methanol methoxycarbonylation reaction of HTMA combined with water gas shift reaction could significantly improve thermodynamic advantages and increase atomic utilization. It provided a theoretical basis for establishing a new process for the preparation of HTMI by HTCN.
HUHE Dule,SONG Yucong,YANG Qiusheng et al. Rational Design of Reaction Process for Preparation of Hexane Trimethylene Isocyanate from Hexanetricarbonitrile[J]. Chemical Reaction Engineering and Technology, 2025, 41(1): 201-206.
