Continuous Synthesis of Diazo Acetonitrile: From Experiments to Physical and Grey-Box Modeling

Diazo compounds are gathering interest for their potential in promoting greener synthesis routes. We investigate, at a lab-scale, the continuous synthesis of diazo acetonitrile (DAN) using a micro-structured flow reactor and a flow reaction calorimeter. Data concerning DAN formation in the former, and relative to reaction heat and gas flow rate in the latter, are collected. We present a physical and a grey-box model, both of which are calibrated to our data. Compared to the physical model, the grey-box approach allows to better incorporate the complex chemical reaction pathways of DAN. The synthesis of diazo acetonitrile (DAN) in a continuous flow setting is considered through a micro-structured reactor and a reaction calorimeter. A physical and a grey-box numerical model are fitted to the experimental data. Both models provide new insights into the reaction pathways of DAN. image