JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2016
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IF 1.835
Chunyan Ma,Yanhua Guo,Dongxue Li,Jianpeng Zong,Xiaoyan Ji,Chang Liu,Xiaohua Lu
The molar enthalpies of mixing for binary systems of choline chloride (chcl)/urea deep eutectic solvents (mole ratios of 1:1.5, 1:2, and 1:2.5) with water were measured at 308.15 and 318.15 K under atmospheric pressure with an isothermal calorimeter. The binary mixture of (chcl/urea (1:2.5) + water) showed endothermic behavior over the entire range of compositions, while the binary mixtures of (chcl/urea (1:1.5) + water) and (chcl/urea (1:2) + water) showed endothermic behavior first and then was changed to be exothermic with increasing content of deep eutectic solvents. The Redlich–Kister (RK) equation and the nonrandom two-liquid (NRTL) model were used to fit experimental molar enthalpies of mixing. The NRTL model with the fitted parameters was further used to predict the vapor pressure for the three systems and was compared with the experimental data from literature. For the binary mixtures of (chcl/urea (1:2) + water), the predicted vapor pressure agreed well with the experimental data only when the temperature was lower than 333.15 K and the mole fraction of chcl/urea (1:2) was lower than 0.1. Otherwise, the deviation increased greatly with an increase of the amount of chcl/urea (1:2).
研究领域:
化学热力学
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物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2016
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IF 2.196
Chunyan Ma,Yanhua Guo,Dongxue Li,Jianpeng Zong,Xiaoyan Ji,Chang Liu
The molar enthalpies of mixing were measured for binary systems of choline chloride-based deep eutectic solvents (glycerol, ethylene glycol and malonic acid) with water at 298.15 K and 308.15 K, and atmospheric pressure with an isothermal calorimeter. Refractive indices were also measured at 303.15 K and atmospheric pressure. The binary mixtures of {chcl/glycerol (1:2) + water, chcl/ethylene glycol (1:2) + water} showed exothermic behaviour over the entire range of composition, while the binary mixture of {chcl/malonic acid (1:1) + water} showed endothermic behaviour at first and then changed to be exothermic with the increasing content of chcl/malonic acid (1:1). Experimental refractive indices were fitted with the Redlich–Kister equation, and experimental molar enthalpies of mixing were correlated with the Redlich–Kister equation and the non-random two-liquid (NRTL) model. The NRTL model with the fitted parameters was used to predict the vapour pressures of these three mixtures. For mixtures of {chcl/glycerol (1:2) + water} and {chcl/ethylene glycol (1:2) + water}, the predicted vapour pressures agreed well with the experimental results from the literature. While for mixture of {chcl/malonic acid (1:1) + water}, the predicted vapour pressures showed deviation at the high concentration of chcl/malonic acid (1:1), and this was probably because of the complex molecular interaction between chcl/malonic acid (1:1) and water.
研究领域:
物理化学
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材料科学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2019
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IF 4.561
Shaolei Zhao,Yiming Ma,Junbo Gong,Baohong Hou,Weiwei Tang
The structure and properties of griseofulvin (GSF) were investigated in both solution and solid phases. The intermolecular interactions within griseofulvin crystal structure probed by Hirshfeld surface analysis reveal that the H⋯H and O⋯H contacts apparently dominate in the solid-state structure. The solution thermodynamic properties including solid-liquid phase equilibrium solubility and thermodynamic functions of mixing were determined in twelve solvents (methanol, ethanol, n-propanol, n-butanol, isobutanol , methyl acetate , ethyl acetate , n-propyl acetate, n-butyl acetate, isopropyl acetate, isobutyl acetate and acetonitrile). The equilibrium solubility data was measured by gravimetric method at temperature ranging from 283.15 to 323.15 K, and the measurement results show the solubility is monotonously rising with increasing temperature as expected in all solvents. Besides, the investigations over the effect of solvent properties in terms of solvent polarity, hydrogen bonding donor and acceptor propensity, as well as cohesive energy density on solid-liquid phase equilibrium behaviors reveal that the solvent polarity determines the solubility of griseofulvin in the studied solvent systems. Further, the statistical correlations were well performed by the modified Apelblat equation, λh equation, and NRTL model, in which the modified Apelblat equation receives the best fitting performance. Finally, thermodynamic functions of mixing (enthalpy, entropy, and Gibbs energy) were derived, and the results suggest a spontaneous, exothermic and entropy-driven mixing process. All the thermodynamic data and models presented here will certainly provide fundamental basis for separation and purification of griseofulvin in industrial production.
研究领域:
药学
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物理化学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Tong-wei Zhang,Yong-xiang Li,Duan-lin Cao,Yong-zheng Liu,Jia-yuan He,Cheng-long Zou
In this paper, the solubility of 5,5′-bis(2,4,6-trinitrophenyl)-2,2′-bis(1,3,4-oxadiazole) (TKX-55) was first determined by a dynamic laser monitoring at T = (293.15, 298.15, 303.15, 308.15, 313.15, 318.15, 323.15, 328.15 and 333.15) K in fourteen pure solvents, including nitrobenzene (NB), methylethylketone (MEK), dimethyl carbonate (DMC), N,N-dimethylformamide (DMF), methoxybenzene (MOB), ethenyl acetate (VAC), 1,2-propanediol (PDO), cyclohexanone (CYC), epichlorohydrin (ECH), 1-butanol (NBA), n-butyl acrylate (BA), dimethyl sulfoxide (DMSO), tributyl phosphate (TBP) and 2-butanol (IBA), under atmospheric pressure ( P = 0.1 MPa). Besides, supersolubility as well as the metastable zone width of TKX-55 in PDO, BA, DMSO and IBA was determined by the dynamic laser monitoring method. The experimental results showed that the solubility of TKX-55 in fourteen pure solvents increases with increasing temperature and the metastable zone width decreases with increasing temperature. The metastable zone width is approximately 2.49 K–43.26 K. In addition, in order to improve the applicability of the solubility, the modified Apelblat equation, λh equation, the polynomial empirical equation, van't Hoff equation and NRTL equation were used to correlate the solubility data of TKX-55, and the results showed that all models can give a satisfactory correlation. The average root-mean-square deviation (10 2 RMSD) values were 1.71, 8.91, 2.33, 6.12 and 3.30, respectively. Moreover, Hansen solubility parameter was used for explaining the solubility order of TKX-55 in selected solvents, the consequences showed that solubility order of TKX-55 resulted from the comprehensive function of several solubility parameters. The solubility parameter of Δ δ t between TKX-55 and solvents reached from 1.27 MPa 0.5 to 15.28 MPa 0.5 . Furthermore, three kinds of thermodynamic properties of the mixing enthalpy ( Δ mix H ), the mixing entropy ( Δ mix S ) and the mixing Gibbs energy ( Δ mix G ) of TKX-55 in selected solvents were calculated by NRTL equation and the results turned out that the dissolution process was spontaneous. Besides, thermal properties of TKX-55 were measured by differential scanning calorimetry (DSC). The results showed that the melting temperature and the fusion enthalpy were 640.65 K and 19.60 kJ·mol −1 , respectively. Finally, solubility values and thermodynamic relations of TKX-55 in fourteen pure solvents would be invoked as fundamental data and models regarding the purification process.
研究领域:
化学工程
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爆炸物科学
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物理化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Yufan Yang,Muran He,Yichan Zhang,Chunting Zhou,Chunhuan Luo
The cis-1-chloro-3,3,3-trifluoropropene (R1233zd(Z)) and tetraethylene glycol dimethyl ether (TEGDME) system has been proposed in this study as a potential alternative absorption working pair. The vapor pressure, density, viscosity, and specific heat capacity of the R1233zd(Z)/TEGDME system were measured systematically. The mixing enthalpy and specific enthalpy were calculated by the NRTL model. Regression equations for the measured values were obtained by a least-squares method. Compared with the LiBr/H2O system, the generation temperature of the R1233zd(Z)/TEGDME system is reduced by 12 °C and the viscosity by about 50%. R1233zd(Z)/TEGDME has strong practical application significance in the absorption heat pump system.
研究领域:
化学工程
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热力学
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制冷技术
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产品关联
DOI
高影响因子
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