Prediction of solubility of acetylene in organic solvents over a wide range of temperature and pressure

Abstract

Acetylene has been used directly to synthesize various vinyl compounds. To avoid the explosion risk of gas-phase acetylene during the reaction, it is more reliable to dissolve acetylene in the solvent(s) first, and then make it react in the liquid phase. Accordingly, the solubility of acetylene is the most essential information for the solvent selection and the reaction process design. This work makes efforts to accurately predict the acetylene solubility in many organic solvents over a wide range of temperatures and pressures by optimizing two parameters in COSMO-RS based on solvent classification by σ-profile analysis. The model predictions are evaluated by 1173 solubility data of acetylene and the average absolute relative deviation is 13.0%. This established theoretical method provides a large number of solubility data of acetylene for reference to guide the liquid-phase reaction process design, where the synthesis of N-vinylpyrrolidone is chosen as a case illustration.