Abstract
This work sought to explore the solubility, computational methodologies, and preferential solvation of 3-nitro-1,2,4-triazol-5-one (NTO) in methanol/ethanol + ethyl acetate and methanol/isopropanol + water blends. Evaluation of equilibrium solubility was performed by an isothermal dissolution technique under 101.2 kPa ranging from 278.15 to 318.15 K. The lowest solubility magnitude was discovered in pure water at 278.15 K, while the greatest one was obtained in pure organic solvents at 318.15 K. The solubility data of NTO was interpreted using the Hansen solubility parameter. To correlate the determined solubilities, modified Wilson, Jouyban–Acree, van’t Hoff–Jouyban–Acree, and Apelblat models were utilized, producing the highest relative average deviation of 2.53%. A quantitative examination of the solvation behavior of NTO by solvent species was carried out using the inverse Kirkwood–Buff integrals. Positive solvation parameters in methanol/isopropanol/ethanol-rich blends showed that methanol/isopropanol/ethanol solvated NTO preferentially.
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.
