Calculation of the thermodynamic parameters of the reaction between acryloyl chloride and water by density functional theory

Abstract

Purpose. Study of thermodynamic properties of acryloyl chloride to predict the danger if the acryloyl chloride is extinguished by water. Methods. Thermodynamic properties (including enthalpy, free energy, entropy and heat capacity at constant pressure) of acryloyl chloride at vapor phase at 1.0 atm pressure and temperature range from 298.15 to 1000.00 K in steps of 100.00 K are determined by DFT calculations using PBEPBE functional. As the basis set 6-311G++(d,p) is used. Findings. Free energy, and heat of reaction between acryloyl chloride and water in the fire (at the same temperature range and pressure) have been calculated. In temperature range from 298.15 to 1000.00 K, the reaction between acryloyl chloride and water is exothermic. So, if firefighters use water to fight the fire of acryloyl chloride, a large amount of heat will be released. This heat makes the fire is more dangerous and difficult to fight. Application field of research. The results of research can be used in prediction the hazard of burning of acryloyl chloride and ways of extinguishing it.