Abstract
The purpose of this contribution was to investigate the solubility, computational techniques, solvent effect, and preferential solvation of 5-nitrosalicylic acid in blended solvents of acetonitrile/N,N-dimethylformamide(DMF)/methanol/n-propanol + water. Visualizing regions of weak contact between 5-nitrosalicylic acid and solvent using an independent gradient model based on Hirshfeld partitioning (IGMH), and providing a quantitative study for the molecule’s electrostatic characteristics using a molecular surface research and Hirshfeld surface analysis were carried out. All equilibrium solubility measurements were performed using a shake-flask technique at temperatures from 278.15 to 323.15 K and pressure of 101.2 kPa. For each blends studied, the lowest solubility was observed at 278.15 K in water and the highest at 323.15 K in pure organic solvent. Using linear solvation energy relationships, the effect of molecular interactions on solubility variation was studied, revealing that the solubility parameter and dipolarity-polarizability played a substantial impact in solubility variation. By correlating the derived equilibrium solubilities with the Jouyban-Acree, modified Apelblat-Jouyban-Acree, and van't Hoff–Jouyban–Acree models, a maximum relative average deviation of 4.01 percent was obtained. Quantitative investigation of the solvation behavior of 5-nitrosalicylic acid by solvent species was conducted using the method of inverse Kirkwood–Buff integrals. Positive values of the preferential solvation parameter in acetonitrile/DMF/methanol/n-propanol-middle and -rich blended systems indicated that acetonitrile/DMF/methanol/n-propanol solvated 5-nitrosalicylic acid preferentially. In the above composition ranges, it is hypothesized that 5-nitrosalicylic acid interacts with nearby methanol/DMF/n-propanol molecules as a Lewis acid, whereas solvation by acetonitrile is due to the polarization effect.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
