Vapor−Liquid Equilibrium Study of the Monochlorobenzene–4,6-Dichloropyrimidine Binary System

Haáz, Enikő and Fózer, Dániel and Thangaraj, Ravikumar and Szőri, Milán and Mizsey, Péter and Tóth, András József (2022) Vapor−Liquid Equilibrium Study of the Monochlorobenzene–4,6-Dichloropyrimidine Binary System. ACS OMEGA, 7 (21). pp. 17670-17678. ISSN 2470-1343

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Abstract

The number of newly synthesized and produced organic chemicals has increased extremely quickly. However, the measurements of their physical properties, including their vapor−liquid equilibrium (VLE) data, are time-consuming. It so happens that there is no physical property data about a brand-new chemical. Therefore, the importance of calculating their physicochemical properties has been playing a more and more important role. 4,6-dichloropyrimidine (DCP) is also a relatively new molecule of high industrial importance with little existing data. Therefore, their measurements and the comparison with the calculated data are of paramount concern. DCP is a widespread heterocyclic moiety that is present in synthetic pharmacophores with biological activities as well as in numerous natural products. Isobaric VLE for the binary system of 4,6-dichloropyrimidine and its main solvent monochlorobenzene (MCB) was measured using a vapor condensate and liquid circulation VLE apparatus for the first time in the literature. Density functional-based VLE was calculated using the COSMO-SAC protocol to verify the laboratory results. The COSMO-SAC calculation was found to be capable of representing the VLE data with high accuracy. Adequate agreement between the experimental and calculated VLE data was acquired with a minimal deviation of 3.0 × 10−3 , which allows for broader use of the results.

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