Solubility, thermodynamic modeling and Hansen solubility parameter of a new type of explosive in four binary solvents (benzene + ethanol, n-propanol, n-butanol and isoamyl alcohol) from 283.15 K to 323.15 K

Guo, Haoqi; Li, Yongxiang; Yang, Yulin

doi:10.1016/j.molliq.2020.114842

Cited by 6 publications

(6 citation statements)

References 18 publications

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“…The PXRD patterns of the raw material of fluorene and the solid residues in the six binary solvents are presented in Figure , which corresponds to the report in the literature . It can be observed that the characteristic peaks of fluorene in the selected solvents had no change compared to that of the raw material, which indicates that no polymorphic transformation of fluorene appeared in the experimental process. , …”

Section: Results and Discussionmentioning

confidence: 99%

Solubility Measurement and Model Calculation of Fluorene in Six Binary Solvents from 288.15 to 328.15 K

Shi,

Ren,

Xiao

et al. 2024

J. Chem. Eng. Data

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The solubility of fluorene in six binary solvents (o-xylene + methanol, o-xylene + ethanol, o-xylene + isopropyl alcohol, o-xylene + n-propanol, o-xylene + 2-butanol, and o-xylene + n-butanol) was determined through the gravimetry method over a temperature range of 288.15 to 328.15 K under 0.1 MPa. The results suggested that the solubility of fluorene increased with increasing temperature and the mass fraction of o-xylene in six chosen binary solvents. Moreover, the solubility data of fluorene was fitted by four mathematical models (the modified Apelblat model, the CNIBS/R-K model, the modified Apelblat−Jouyban−Acree model, and the NRTL model).The values of average relative deviation (ARD) of the four models were all proven to be less than 5%, which indicated that these mathematical models were appropriate to simulate the solubility data of fluorene in the six selected binary solvents.

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Section: Results and Discussionmentioning

confidence: 99%

Solubility Measurement and Model Calculation of Fluorene in Six Binary Solvents from 288.15 to 328.15 K

Shi,

Ren,

Xiao

et al. 2024

J. Chem. Eng. Data

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“…Considering the non-ideality of real systems, the Wilson model was introduced to calculate the excess properties of mixing systems. − The specific equations are shown as follows: .25ex2ex G E = prefix− RT [ x 1 ln false( x 1 + x 2 normalΛ 12 false) + x 2 ln false( x 2 + x 1 normalΛ 21 false) ] .25ex2ex H E = x 1 x 2 ( Δ λ 12 Λ 12 x 1 + x 2 Λ 12 + Δ λ 21 Λ 21 x 2 + x …”

Section: Resultsmentioning

confidence: 99%

“…Considering the non-ideality of real systems, the Wilson model was introduced to calculate the excess properties of mixing systems. − The specific equations are shown as follows: …”

Section: Resultsmentioning

confidence: 99%

Solubility Measurement, Correlation, and Thermodynamic Study of trans-3-Hydroxycinnamic Acid in Nine Pure Solvents and (Ethanol + Ethyl Acetate) Cosolvent Mixtures at Temperatures from 293.15 to 333.15 K

Yue

Liu

et al. 2023

J. Chem. Eng. Data

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The solubility of trans-3-hydroxycinnamic acid in pure solvents (methanol, ethanol, n-propanol, isopropanol, nbutanol, isobutanol, methyl acetate, ethyl acetate, and n-propyl acetate) and (ethanol + ethyl acetate) cosolvent mixtures was measured by the gravimetric method from 293.15 to 333.15 K in normal pressure. The experimental results show that the solubility of 3-HCA(E) in alcohol solvents is greater than in ester solvents, which conforms to "like dissolves like". On this basis, the experimental result was correlated with semiempirical models (the modified Apelblat, van't Hoff, λh, Jouyban−Acree−van't Hoff equation, and combined model) and activity coefficient models (Wilson, NRTL, and UNIQUAC equation). The modified Apelblat model has the best correlation of the experimental data, with an ARD of less than 0.5% for pure solvents and cosolvent mixtures. The solvent effect was calculated by the KAT-LSER equation, showing that the hydrogen bond alkalinity of solvents−solutes (β) and the solvent self-association (δ H ) significantly influence the solubility of 3-HCA(E), accounting for 32.46 and 55.02%, respectively. Finally, the thermodynamic parameters (ΔH mix , ΔS mix , ΔG mix ,%ξ H , and %ξ TS ) were calculated. Negative values of both ΔH mix and ΔG mix indicate that the mixing process of 3-HCA(E) is exothermic and spontaneous. The Gibbs energy of the mixing process is jointly contributed by enthalpy and entropy.

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“…In the present study, the solubility data of N-NP in 12 pure solvents (water, mesitylene, n -hexane, cyclohexane, ethanol, chlorobenzene, benzonitrile, propylene glycol, anisole, dimethyl sulfoxide, N , N -dimethylformamide, and o-dichlorobenzene) were measured from 293.15 to 323.15 K under atmospheric pressure by a laser monitoring system. , In order to expand the scope of application, four ideal thermodynamic models including the modified Apelblat equation, λh equation, Wilson equation, and NRTL equation were applied to correlate experimental solubility data. , Next, the molecular simulation was applied to study the solute–solvent interaction to clarify the solubility sequence in the selected solvents. Furthermore, the thermodynamic parameters of N-NP including mixing enthalpy, mixing entropy, and mixing Gibbs energy were calculated based on the Wilson equation to identify the dissolution process . The solid–liquid surface tension and the surface entropy factor of N-NP were discussed on the basis of experimental solubility.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, the thermodynamic parameters of N-NP including mixing enthalpy, mixing entropy, and mixing Gibbs energy were calculated based on the Wilson equation to identify the dissolution process. 23 The solid−liquid surface tension and the surface entropy factor of N-NP were discussed on the basis of experimental solubility.…”

Section: Introductionmentioning

confidence: 99%

Solubility, Correlation, Dissolution Properties, and Molecular Simulations of an Explosive Intermediate in Twelve Pure Solvents

et al. 2023

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The solubility and thermodynamic properties of N-nitropyrazole (N-NP) in different pure solvents are crucial for crystallization, purification, and further theoretical research. The solid–liquid equilibrium solubility of N-NP in the range of 293.15–323.15 K was determined in 12 pure solvents of water, mesitylene, n-hexane, cyclohexane, ethanol, chlorobenzene, benzonitrile, propylene glycol, anisole, dimethyl sulfoxide, N,N-dimethylformamide, and o-dichlorobenzene by the laser dynamic method at an atmospheric pressure of 0.1 MPa. In the temperature range of 293.15–323.15 K, the solubility of N-NP in water, mesitylene, n-hexane, cyclohexane, ethanol, chlorobenzene, benzonitrile, propylene glycol, anisole, dimethyl sulfoxide, N,N-dimethylformamide, and o-dichlorobenzene displayed the mole fraction solubility of 0.001271–0.003540, 0.033858–0.139782, 0.001966–0.009268, 0.002621–0.013898, 0.013601–0.058669, 0.097849–0.310726, 0.170722–0.387823, 0.017647–0.065427, 0.069507–0.379656, 0.225911–0.457260, 0.210072–0.415353, and 0.017651–0.172345, respectively. The measured solubility data of N-NP had a good correlation with the modified Apelblat equation, the NRTL equation, the Wilson equation, as well as the λh equation. Through the comparison of the minor average of the root-mean-square deviation (103RMSD) and the coefficient of determination (R 2), the Wilson equation yielded a more satisfactory correlation result. Thermodynamic parameters of mixing enthalpy (Δmix H), mixing entropy (Δmix S), and mixing Gibbs energy (Δmix G) were calculated and analyzed based on the experimental data. The positive Δmix H and Δmix S implied that the dissolution process of N-NP in the selected solvents was endothermic and entropy-driven. The relative contributions of enthalpy and entropy demonstrated that enthalpy was the main contributor to the Gibbs free energy in the dissolution process. In addition, the solute–solvent interaction was calculated to elaborate the solubility of N-NP in selected solvents deeply. In addition, the solid–liquid surface tension and the surface entropy factor of N-NP were discussed on the basis of the experimental solubility data.

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Solubility, thermodynamic modeling and Hansen solubility parameter of a new type of explosive in four binary solvents (benzene + ethanol, n-propanol, n-butanol and isoamyl alcohol) from 283.15 K to 323.15 K

Cited by 6 publications

References 18 publications

Solubility Measurement and Model Calculation of Fluorene in Six Binary Solvents from 288.15 to 328.15 K

Solubility Measurement and Model Calculation of Fluorene in Six Binary Solvents from 288.15 to 328.15 K

Solubility Measurement, Correlation, and Thermodynamic Study of trans-3-Hydroxycinnamic Acid in Nine Pure Solvents and (Ethanol + Ethyl Acetate) Cosolvent Mixtures at Temperatures from 293.15 to 333.15 K

Solubility, Correlation, Dissolution Properties, and Molecular Simulations of an Explosive Intermediate in Twelve Pure Solvents

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