Process modelling and thermodynamic analysis of cyanuric acid vinylation with acetylene

The vinylation of cyanuric acid derivatives with acetylene provides an industrially useful method for making trivinyl-substituted heterocyclic compounds; however, there has been little process-level research on this reaction system in the open literature. Therefore, this work fills that knowledge gap by evaluating the vinylation process through a combined stoichiometric, thermodynamic, and Phase Equilibrium investigation using the Aspen Plus steady-state model. The process consists of three sub-phases: (i) A feed mixing stage, (ii) an RSTOIC reactor running continuously at 90 °C and 1.52 bar, and (iii) a downstream flash separation unit. The Non-Random Two-Liquid (NRTL) activity coefficient model and the ideal gas assumption were used to capture liquid-phase non-ideal behaviour and vapour-liquid equilibrium. All thermophysical properties of the target trivinyl product (C9H9N3O3) were estimated using the group contribution method, yielding an average error of no more than 1.73%, confirming that the model is appropriate and reliable for engineering-scale applications. The suggested processing layout exhibits very good conversion capability, conforms to the laws of thermodynamics, and is grounded in an accurate theoretical framework to support an initial process design. This work is intended as a preliminary, equilibrium-based screening framework rather than a kinetically validated design tool; it provides a reliable simulation basis for reactions in this class and, as such, offers a quantitative foundation for future research. Future work should include a thorough kinetic model and experimental confirmation to evaluate industrial scale-up potential rigorously.

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