Haaz Eniko, Fozer Daniel, Thangaraj Ravikumar, Szőri Milán, Mizsey Peter, Toth Andras Jozsef
Environmental and Process Engineering Research Group, Department of Chemical and Environmental Process Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest H-1111, Hungary.
Division for Sustainability, Department of Environmental and Resource Engineering, Technical University of Denmark, Produktionstorvet, Building, 424, DK-2800 Kgs. Lyngby, Denmark.
ACS Omega. 2022 May 19;7(21):17670-17678. doi: 10.1021/acsomega.2c00525. eCollection 2022 May 31.
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, which allows for broader use of the results.
新合成和生产的有机化学品数量增长极为迅速。然而，对其物理性质的测量，包括气液平衡（VLE）数据，却耗时良久。碰巧的是，对于一种全新的化学品，尚无物理性质数据。因此，计算其物理化学性质的重要性正发挥着越来越重要的作用。4,6 - 二氯嘧啶（DCP）也是一种具有较高工业重要性的相对较新的分子，现有数据很少。因此，对其进行测量并与计算数据进行比较至关重要。DCP是一种广泛存在的杂环部分，存在于具有生物活性的合成药效基团以及众多天然产物中。4,6 - 二氯嘧啶与其主要溶剂一氯苯（MCB）二元体系的等压气液平衡在文献中首次使用蒸汽冷凝液和液体循环气液平衡装置进行了测量。使用COSMO - SAC协议计算基于密度泛函的气液平衡，以验证实验结果。发现COSMO - SAC计算能够高精度地表示气液平衡数据。实验和气液平衡计算数据之间取得了充分的一致性，最小偏差为3.0×10，这使得结果能够更广泛地应用。
