Thermodynamic Modeling and Solubility Measurement of Cetirizine Hydrochloride and Deferiprone in Pure Solvents of Acetonitrile, Ethanol, Acetic Acid, Sulfolane, and Ethyl Acetate and Their Mixtures

Gheitasi, Narges; Nazari, Amin Heidardokht; Haghtalab, Ali

doi:10.1021/acs.jced.9b00620

Cited by 7 publications

(7 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The values of and for deferiprone were 32102.36 kJ mol −1 [ 25 ] and 545.15 K [ 26 ], respectively. The values were employed to compute the enthalpy and entropy change of fusion at T hm , i.e .…”

Section: Methodsmentioning

confidence: 99%

“…So, the solubility profile investigation in various mono/mixed solvents can assist to pharmacists, engineers, and chemists to choose a solvent or anti-solvent for desired application [ 4 , 5 ]. Until now, the solubility of deferiprone has been studied in ethyl acetate, chloroform, acetonitrile, 1,4-dioxane and dichloromethane [ 6 ], ethanol, acetic acid, and sulfone [ 7 ], aqueous mixtures of ethylene glycol, propylene glycol (PG) and polyethylene glycol 400 [ 8 ], ethanol and N-methyl-2-pyrrolidone [ 9 ], and non-aqueous mixed solutions of ethanol + N-methyl-2-pyrrolidone [ 10 ]. However, deferiprone solubility has previously not been studied in PG and ethanol and the selected solvent and cosolvent for the current works are the most popular and routinely employed solvents in pharmaceutical companies.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Solubility and thermodynamic study of deferiprone in propylene glycol and ethanol mixture

et al. 2023

View full text Add to dashboard Cite

This work aims to obtain the solubility, density and thermodynamic parameters of deferiprone in propylene glycol and ethanol. For this purpose, a shake-flask technique was applied for solid–liquid equilibration and the spectrophotometry method was employed for solubility measurement. Solubility and density of deferiprone in non-aqueous mixtures of propylene glycol and ethanol were measured in the temperatures 293.2–313.2 K. Some equations including van’t Hoff, the Jouyban-Acree, the Jouyban-Acree-van’t Hoff, the mixture response surface and modified Wilson equations were used for the mathematical data modeling. The apparent thermodynamic parameters of the deferiprone dissolution process were computed and reported.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Solubility and thermodynamic study of deferiprone in propylene glycol and ethanol mixture

et al. 2023

View full text Add to dashboard Cite

show abstract

“…ii jj (5) where κ ij and l ij are the binary interaction parameters obtained by fitting the experimental values. The symbols ε, σ, and λ are the molecular parameters in SWCF-VR of energy, segment diameter, and square-well width, respectively.…”

Section: Computational Modelmentioning

confidence: 99%

Experimental Determination and Modeling of Density, Viscosity, and Surface Tension for Sulfolane + Ethyl Acetate and + n-Propyl Acetate

Wang

et al. 2023

J. Chem. Eng. Data

View full text Add to dashboard Cite

The density, viscosity, and surface tension for the binary mixtures of sulfolane + ethyl acetate and + n-propyl acetate were measured at the atmospheric pressure and temperature ranging from 308.15 to 328.15 K. The linear equation and Andrade model were successfully used to correlate the experimental density and viscosity, respectively. On the basis of the experimental data, the viscosity energy barrier and the surface entropy/enthalpy were further obtained. The calculation of the molecular interaction energy using the Dmol3 module in Materials Studio software shows that the interaction energy in sulfolane + ethyl acetate is slightly greater than one in sulfolane + n-propyl acetate, which is consistent with the experimental observation. In addition, each experimental property of density, viscosity, and surface tension can well be reproduced by the square-well chain fluid with variable range (SWCF-VR) equation of state with one different binary adjustable parameter.

show abstract

“…However, using the vapor–liquid equilibrium (VLE) experiment to study the relationship between sulfides and SUL could be time-consuming, considering the wide variety of sulfides present in FCC naphtha . Many predictive calculation methods have been developed to improve the efficiency of research, such as the Wilson, NRTL, and UNIQUAC models . Moreover, the greater the number of binary parameters, the higher the reliability of the predicted result. , The binary parameters between components and solvents should be calculated as much as possible, which requires huge VLE experiment data.…”

Section: Introductionmentioning

confidence: 99%

“…31 Many predictive calculation methods have been developed to improve the efficiency of research, such as the Wilson, 32 NRTL, 33 and UNIQUAC models. 34 Moreover, the greater the number of binary parameters, the higher the reliability of the predicted result. 35,36 The binary parameters between components and solvents should be calculated as much as possible, which requires huge VLE experiment data.…”

Section: Introductionmentioning

confidence: 99%

Desulfurization of Fluid Catalytic Cracking Naphtha by Extractive Distillation: A Universal Simulation Method Established Using the Universal Quasi-Chemical Functional Group Activity Coefficient Model

et al. 2021

View full text Add to dashboard Cite

The extractive distillation process is gradually being used for the desulfurization of fluid catalytic cracking (FCC) naphtha because of its excellent octane number protection performance during desulfurization. The key to this process is the separation of sulfides. However, the composition of FCC naphtha is complicated and easily changes, which seriously affect the separation performance. The operating conditions need to be adjusted frequently with the change in the different properties of feedstocks, which cost time, manpower, and investment. In this study, we introduce a simulation method using the universal quasi-chemical functional group activity coefficient (UNIFAC) model to predict the process of desulfurization. In the simulation, the group binary parameters for the UNIFAC model seriously affect the reliability of the method. Therefore, the lacking parameters of the solvent and sulfides were first regressively calculated by the experimental results of the binary vapor−liquid equilibrium (VLE). All the values of (D−J) by the Herington integral method were under 10, which means that the parameters obtained in this work were well correlated to those of the VLE experiments. Based on this, the prediction simulation method was established and the maximum error of the compositions of the products between simulation and real-oil experiment was only 0.5 wt %. According to the simulation, 98% of sulfides could be extracted under the optimal conditions (113 °C at the extraction column, 178 °C at the solvent recycle column, etc.). The rule of the extraction of sulfides was thiophene sulfur > mercaptan sulfur > thioether sulfur, which is consistent with the VLE study results. The sulfur content of the raffinate oil was decreased to 9.3 mg/kg. It well met the latest gasoline standard and is appropriate for the prediction of the desulfurization of FCC naphtha by the extractive distillation process.

show abstract

Thermodynamic Modeling and Solubility Measurement of Cetirizine Hydrochloride and Deferiprone in Pure Solvents of Acetonitrile, Ethanol, Acetic Acid, Sulfolane, and Ethyl Acetate and Their Mixtures

Cited by 7 publications

References 41 publications

Solubility and thermodynamic study of deferiprone in propylene glycol and ethanol mixture

Solubility and thermodynamic study of deferiprone in propylene glycol and ethanol mixture

Experimental Determination and Modeling of Density, Viscosity, and Surface Tension for Sulfolane + Ethyl Acetate and + n-Propyl Acetate

Desulfurization of Fluid Catalytic Cracking Naphtha by Extractive Distillation: A Universal Simulation Method Established Using the Universal Quasi-Chemical Functional Group Activity Coefficient Model

Contact Info

Product

Resources

About