Thermodynamic analysis and molecular simulation of solid–liquid phase equilibrium of isoprenaline hydrochloride in eleven pure solvents at saturation

Sun, Renren; He, Hui; Li, Yuan; Wan, Yameng; Sha, Jiao; Li, Liyuan; Jiang, Gaoliang; Li, Yu; Li, Tao; Ren, Baozeng

doi:10.1016/j.jct.2021.106411

Cited by 6 publications

(2 citation statements)

References 26 publications

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“…In this work, we determined the solubility of MET·HCl in water, water + N , N -dimethylformamide (DMF), water + acetonitrile, and water + propanol at the temperature ranging from 283.15 to 323.15 K by the gravimetric method. In order to verify the reliability of the data and expand the application, the data were correlated by the modified Apelblat model, , CNIBS/R-K model, , Apelblat–Jouyban–Acree model, − and λ h model. − …”

Section: Introductionmentioning

confidence: 99%

Determination and Correlation of Solubility of Metformin Hydrochloride in Aqueous Binary Solvents from 283.15 to 323.15 K

Sun

Wang

et al. 2022

ACS Omega

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Metformin hydrochloride (MET•HCl) is one of the most widely used oral hypoglycemic drugs in the world. In addition to hypoglycemic effects, MET•HCl also has anti-inflammatory, anti-tumor, anti-aging, and other effects, showing good efficacy and safety of single and combined treatment. The solubility of MET•HCl in water, water + N,N-dimethylformamide, water + acetonitrile, and water + n-propanol was measured by the gravimetric method under atmospheric pressure at temperatures ranging from 283.15 to 323.15 K. The solubility of MET•HCl has a positive correlation with temperature and water content. The experimental solubility data in binary solvents was correlated by the modified Apelblat model, CNIBS/R-K model, Apelblat− Jouyban−Acree model, and λh model. By comparing the average ARD % values of the four models, it is found that the modified Apelblat model (ARD % = 1.26) provides better correlation. Hansen solubility parameters and apparent thermodynamic parameters were calculated to analyze the solubility behavior, indicating that the dissolution process is endothermic and entropically favorable.

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Section: Introductionmentioning

confidence: 99%

Determination and Correlation of Solubility of Metformin Hydrochloride in Aqueous Binary Solvents from 283.15 to 323.15 K

Sun

Wang

et al. 2022

ACS Omega

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“…The low universality of these models indicates that further understanding to the sulfur dissolution mechanism is necessary. The dissolution mechanism at the molecular level is better described with molecular simulations, which are in fact widely used to predict the solubility of drugs in the aqueous solution. − The molecular simulations have been extended to the study of sulfur solubility − in the past years. For instance, Kadoura et al studied the sulfur solubility by exerting an empirical formula of the solid sulfur fugacity in the Monte Carlo simulations.…”

Section: Introductionmentioning

confidence: 99%

Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Wei

Wang

et al. 2022

Energy Fuels

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Sulfur deposition usually occurs in the development of highsulfur gas reservoirs, threatening the production efficiency and mining safety by blocking the pore throats. Prediction on the solubility evolution of elemental sulfur in the sour gases is fundamental for controlling over sulfur deposition. It has been well-recognized that H 2 S is the main solvent in the sour gases. However, it remains unclear how the other components affect the sulfur dissolution in H 2 S. The solubility evolution of elemental sulfur (S 8 ) in the binary mixtures (H 2 S and CO 2 ), ternary mixtures (H 2 S, CO 2 , and CH 4 ), and mixtures up to five components is studied using molecular dynamics simulations under varying temperature, pressure, and component. On the basis of reproducing the experimentally observed dramatic solubility reduction, the antisolvent role of CO 2 and CH 4 in the sulfur dissolution is revealed. The solubility reduction stems from not only the low solubility in CO 2 and CH 4 but also the competitive interaction of CO 2 and CH 4 with H 2 S, and the latter is decisive. Our findings would be useful for the establishment of the sulfur dissolution/deposition model, which is essential for the development of high-sulfur natural gas reservoirs.

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Solid-liquid phase equilibrium of adiphenine hydrochloride in twelve pure solvents

Zhang

Cao

Fan

et al. 2023

The Journal of Chemical Thermodynamics

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Thermodynamic analysis and molecular simulation of solid–liquid phase equilibrium of isoprenaline hydrochloride in eleven pure solvents at saturation

Cited by 6 publications

References 26 publications

Determination and Correlation of Solubility of Metformin Hydrochloride in Aqueous Binary Solvents from 283.15 to 323.15 K

Determination and Correlation of Solubility of Metformin Hydrochloride in Aqueous Binary Solvents from 283.15 to 323.15 K

Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Solid-liquid phase equilibrium of adiphenine hydrochloride in twelve pure solvents

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