The structure and properties of Dimethyl sulfone (DMSO₂) were investigated in both solid state and solution phase. In particular, the effect of four categories of solvent properties including hydrogen bonding donor and acceptor propensity, solvent polarity and cohesive energy density on solid-liquid phase equilibrium of DMSO₂ were examined in detail. The intermolecular interactions derived from Hirshfeld surface analysis demonstrate that the CH⋯O interactions are dominant in crystal packing of DMSO₂. The equilibrium solubility of DMSO₂ was then determined in twelve monosolvents including water, straight and branch chain lower alcohols, and esters using gravimetrical method in the temperature ranging from 283.15 to 323.15 K. As expected, the solubility data is positively correlated with temperature, and DMSO₂ bears the highest solubility in methyl acetate among all studied solvents. Further, it was found that the solubility of DMSO₂ shows good correlation with cohesive energy density or the polarity of solvents except for the two lower alcohols of branch chain. The latter is likely due to other factors of solvent molecule involved such as steric hindrance, shape and size. Finally, the experimental data were well fitted by four thermodynamic models, and the modified Apelblat equation achieves the best fitting performance.

研究了二甲基砜（DMSO ₂）在固相和溶液相的结构和性质。特别地，详细检查了包括氢键供体和受体倾向，溶剂极性和内聚能密度的四类溶剂性质对DMSO ₂的固液相平衡的影响。从Hirshfeld表面分析得出的分子间相互作用表明，C H⋯O相互作用在DMSO _2的晶体堆积中占主导地位。DMSO ₂的平衡溶解度然后使用重量分析法在283.15至323.15 K的温度范围内测定包括水，直链和支链低级醇和酯在内的十二种单溶剂，其溶解度数据与温度呈正相关，DMSO ₂的溶解度最高在所有研究过的溶剂中加入乙酸甲酯。此外，发现DMSO ₂的溶解度除支链的两个低级醇外，与内聚能密度或溶剂的极性具有良好的相关性。后者可能是由于涉及溶剂分子的其他因素，例如位阻，形状和大小。最后，通过四个热力学模型对实验数据进行了很好的拟合，并且改进的Apelblat方程获得了最佳拟合性能。