Peculiarities of Chemical Equilibria in Acetic Acid–<i>n</i>-Butyl Alcohol–<i>n</i>-Butyl Acetate–Water System at 318.15 K and 101.3 kPa

Toikka, Maria; Smirnov, Alexander; Trofimova, Maya; Golikova, Alexandra; Prikhodko, Igor V.; Samarov, Artemiy; Тойкка, А. М.

doi:10.1021/acs.jced.3c00009

Cited by 4 publications

(2 citation statements)

References 35 publications

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“…Using the data obtained, a CE surface was constructed and is shown at Figure from different sides. It can be seen that the surface of CE in the concentration simplex has a saddle shape, which qualitatively agrees with the information found earlier both for this system and for other mixtures of this type. ,− At the same time, it is noticeable that the surface bends toward the edge corresponding to the binary system of water– n -amyl acetate, i.e., reaction products, and therefore the equilibrium shifts toward the products. Based on this, we can conclude that the values of the concentration equilibrium constant must be greater than 1, which is confirmed by the data from Tables and .…”

Section: Resultssupporting

confidence: 89%

Chemical Equilibrium in the System Acetic acid–n-Amyl Alcohol–n-Amyl Acetate–Water at 323.15 K and Atmospheric Pressure: Experimental Data and Equilibrium Constant Estimation

Misikov,

Zolotovsky,

Samarov

et al. 2024

J. Chem. Eng. Data

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In this work, the results of the experimental study of the chemical equilibrium in both homogeneous and heterogeneous areas for the system acetic acid− n-amyl alcohol−n-amyl acetate−water at 323.15 K and atmospheric pressure are presented. The chemical equilibrium compositions and compositions of coexisting liquid phases were determined by gas chromatography. The obtained compositions were plotted in a composition tetrahedron for better clarity. The tie-lines of the heterogeneous chemical equilibrium were presented in transformed variables (the α-variables). The peculiarities of the surface of the chemical equilibrium are discussed. The obtained data are compared with the literature information at 318.15 K. The value of the thermodynamic constant of the chemical equilibrium was estimated using three approaches: an empirical equation, the UNIFAC model, and the quantum chemical calculation.

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Section: Resultssupporting

confidence: 89%

Chemical Equilibrium in the System Acetic acid–n-Amyl Alcohol–n-Amyl Acetate–Water at 323.15 K and Atmospheric Pressure: Experimental Data and Equilibrium Constant Estimation

Misikov,

Zolotovsky,

Samarov

et al. 2024

J. Chem. Eng. Data

Self Cite

View full text Add to dashboard Cite

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“…In this work, α = 0.2 is set as the correlation coefficient. R represents the gas constant; typically, 8.314 J·(mol·K) −1 is used.…”

Section: Methodsmentioning

confidence: 99%

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Liu,

Yang,

Shi

et al. 2023

J. Chem. Eng. Data

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In this study, the solubility of m-hydroxybenzoic acid in 14 organic pure solvents (acetone, iso-propanol, ethanol, n-propanol, methanol, ethylene glycol, n-pentanol, n-butanol, methyl acetate, n-propyl acetate, ethyl acetate, butyl acetate, iso-propyl acetate, acetonitrile) at the pressure of 0.1 MPa (at T = 278.15–323.15 K) was studied by the static weight method. The order of solubility (molar fraction) of m-hydroxybenzoic acid in the 14 pure solvents at 278.15 K was acetone > iso-propanol > ethanol > n-propanol > methanol > ethylene glycol > n-pentanol > n-butanol > methyl acetate > n-propyl acetate > ethyl acetate > butyl acetate > iso-propyl acetate > acetonitrile. As the temperature improved, the solubility correspondingly increased. The m-hydroxybenzoic acid solubility data in pure solvents were connected using the modified Apelblat model, the λh model, the NRTL model, and the Wilson model, and the best-fit performance was obtained using a modified Apelblat model. Performance was obtained using a modified Apelblat model. Two molecular dynamics analysis methods, Hirshfeld surface analysis and molecular electrostatic potential surface (MEP) analysis, were used to determine the dissolution process of m-hydroxybenzoic acid crystals and the interaction sites with solvent molecules in solution. The Hansen solubility parameters (HSPs) were utilized to assess the solvent’s capability and to elucidate its ability to dissolve m-hydroxybenzoic acid.

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Measurement and Correlation of Liquid–Liquid Equilibrium Data for Separating Butyl Acetate from n-Octane Using Various Extractants

Yang,

Xu,

Xie

et al. 2024

J. Chem. Eng. Data

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Peculiarities of Chemical Equilibria in Acetic Acid–n-Butyl Alcohol–n-Butyl Acetate–Water System at 318.15 K and 101.3 kPa

Cited by 4 publications

References 35 publications

Chemical Equilibrium in the System Acetic acid–n-Amyl Alcohol–n-Amyl Acetate–Water at 323.15 K and Atmospheric Pressure: Experimental Data and Equilibrium Constant Estimation

Chemical Equilibrium in the System Acetic acid–n-Amyl Alcohol–n-Amyl Acetate–Water at 323.15 K and Atmospheric Pressure: Experimental Data and Equilibrium Constant Estimation

Exploring the Dissolution Behavior of m-Hydroxybenzoic Acid in 14 Pure Solvents Using Thermodynamic, Molecular Simulation and Hansen Solubility Parameters

Measurement and Correlation of Liquid–Liquid Equilibrium Data for Separating Butyl Acetate from n-Octane Using Various Extractants

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