Mesityl oxide is an important product of organic synthesis, which is used in the manufacture of pharmaceuticals and as a solvent. The demand for mesityl oxide is growing, which determines the need for further improvement of its production. The disadvantages of the traditional methods of obtaining mesityl oxide are low values of reagent conversion and selectivity. To eliminate them, it is proposed to obtain mesityl oxide in a combined reaction-rectification process. The combination of chemical transformation and separation of the resulting reaction mixture by means of rectification in one apparatus allows for a continuous withdrawal of the formed products from the reaction zone, which increases the rate of the target reaction, conversion and selectivity. In accordance with the modern strategy for the development of chemical-technological processes, the collection and processing of physical and chemical information on the properties of the components and mixtures contained in the reaction system was performed. Based on the experimental data, the parameters of the phase equilibrium model are determined, and its adequacy is estimated. The phase equilibrium model was used to construct a distillation diagram, to verify its consistency, and to conduct computational studies of the reaction-rectification process. The thermochemical parameters of the target reactions are calculated, the equilibrium constants are determined, and their temperature dependence is established. On the basis of the analysis of the literature data, a kinetic model of the process is proposed, and the conditions favorable for the course of the desired chemical transformation are determined with the use of this model. The obtained data are necessary for carrying out the analysis of the statics, constructing the basic technological scheme and calculating its static parameters.
Basic Physical and Chemical Information Needed for Development of Monte Carlo Codes
