Solubility determination and prediction for FOX-7 in three binary solvents at different temperatures

Liu, Qian; An, Chongwei; Huang, Quntao; Liu, Bin; Xu, Ruixuan; Kong, Sheng; Wang, Jiechao; Wang, Minchang; Liu, Ning

doi:10.1080/07370652.2022.2028034

Cited by 1 publication

(1 citation statement)

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“…Hence, theoretical screening enabling the rational selection of the most promising candidates seems indispensable. Unfortunately, despite great efforts [ 18 , 33 , 40 , 45 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 ], there is no universal and reliable way of predicting solubility in binary aqueous solutions from the molecular structure. Methods developed for proper back-computations of measured solubility data such as Jouyban-Acree, van’t Hoff-Yaws, Wilson, Apelblat, Buchowski-Ksiazczak and Non-Random Two Liquid (NRTL) are interesting from the thermodynamic interpretation viewpoint [ 45 , 61 , 62 , 63 , 64 ], however rather of limited applicability as screening tools.…”

Section: Introductionmentioning

confidence: 99%

New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide

et al. 2022

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New protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive solubilizer compared to commonly used aprotic solvents such as DMSO and DMF. This was tested experimentally by measuring the solubility of the title compounds in aqueous binary mixtures in the temperature range between 298.15 K and 313.15 K. Additional measurements were also performed for aqueous binary mixtures of DMSO and DMF. It has been found that the solubility of studied aromatic amides is very high and quite similar in all three aprotic solvents. For most aqueous binary mixtures, a significant decrease in solubility with a decrease in the organic fraction is observed, indicating that all systems can be regarded as efficient solvent-anti-solvent pairs. In the case of salicylamide dissolved in aqueous-4FM binary mixtures, a strong synergistic effect has been found leading to the highest solubility for 0.6 mole fraction of 4-FM.

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