JOURNAL OF MOLECULAR LIQUIDS
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2022
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IF 6.633
Longjie Huang,Xiaofang Li,Runlin Han,Yajun Li,Lingfeng Xu,Zhaoyun Zeng,Kui Wu
The solubility of thioacetamide in fifteen pure solvents (methanol, ethanol, n -propanol, isopropanol, n -butanol, isobutanol, n -pentanol, isopentanol, ethyl acetate, 2-butanone, 2-pentanone, acetone, acetonitrile, ethyl formate and methyl acetate) was determined by a gravimetric method from 272.85 K to 323.95 K under ambient pressure. Four thermodynamic models, including the modified Apelblat equation, Buchowski-Ksiazaczak λh equation, non-random two-liquid (NRTL) model and the Wilson model were used to correlate the solubility data. And the NRTL model provides the best data fitting results among the four models. To elucidate the dissolution behavior of thioacetamide, the KAT-LSER model was introduced to analyze the solvent effect. The results revealed that hydrogen bond basicity and bipolarity/polarizability had a similar and significant favorable effect to the dissolution of thioacetamide. The mixing thermodynamic properties such as enthalpy, entropy and Gibbs free energy were calculated and the results indicated that the dissolution process of thioacetamide was spontaneous and favorable.
研究领域:
物理化学
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药物化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Kui Wu,Xiaofang Li,Lingfeng Xu,Runlin Han,Xiaobing Liu,Yajun Li,Dingwa Zhang,Yan Sui
For the design, optimization, and control of the solution crystallization process of diacetone acrylamide (DAAM), solid–liquid equilibrium data in various solvents are critical. In this work, the solubility of DAAM in 15 pure solvents, such as methanol, ethanol, n-propanol, isopropanol, n-butanol, 1-hexanol, isobutanol, n-pentanol, isopentanol, 2-butanone, acetone, ethyl acetate, 2-pentanone, acetonitrile, methyl acetate, and ethyl formate, is analyzed by a gravimetric method under ambient pressure and temperatures ranging from 272.05 to 323.65 K. The solubility values in all of the solvents are positively correlated with temperature. The solubility of DAAM can be satisfactorily correlated by the Apelblat equation, λh equation, nonrandom two-liquid (NRTL) model, and Wilson model, and the calculated solubility agrees well with the measured results. The obtained maximum relative average deviation (RAD) and root-mean-square deviation (RMSD) are 2.44 × 10–2 (n-propanol, NRTL model) and 2.40 × 10–2 (methanol, λh equation), respectively. The most suitable model is the Apelblat equation.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
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IF 2.6
Feihu Li,Mengyuan Li,Jin Guo,Xiwei Hu,Jiaming Zhu,Qunsheng Li,Hongkang Zhao
N-Propanol (NPA) and n-propyl acetate (NPAC) can form an azeotrope under normal pressure, so their separation cannot be carried out by conventional distillation. Therefore, 1-butyl-3-methylimidazole acetate ([BMIM][OAC]) and ethylene glycol (EG) were selected as entrainers for extractive distillation of the two substances. Isobaric vapor–liquid equilibrium data were obtained by experiments of NPA + NPAC, NPA + NPAC + [BMIM][OAC], and NPA + NPAC + EG at normal pressure; the experimental results showed that the separation effect of [BMIM][OAC] is significantly better than that of EG. Finally, the data were fitted and correlated with the NRTL model. The ARD (average relative deviation) of NPA + NPAC, NPA + NPAC + [BMIM][OAC], and NPA + NPAC + EG is less than 5%, indicating that the NRTL model has good applicability to the vapor–liquid system.
研究领域:
化学工程
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分离技术
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2022
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IF 3.269
Song Lin,Mingyi Xu,Mai Han,Houchun Yan,Yufan Pang,Qingsong Li
The liquid–liquid equilibrium (LLE) data of water + 1,2-Dimethoxyethane (DME) + {isopropyl ether, 1-hexanol, n-heptanol and 4-methyl-2-pentanol (MIBC)} was measured at 303.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity factor (S) based on the experimental data were calculated, and use this to evaluate the extraction effect of the four solvents. Using two thermodynamic models of NRTL and UNIQUAC to fit the experimental data, and obtained the binary interaction parameters. The root means square deviation (RMSD) of the fitting results were all less than 0.75%. The GUI-MATLAB tools were applied to verify the consistency of the binary interaction parameters.
研究领域:
化学工程
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物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Fengzhi Li,Wangfeng Cai,Yang Xiao,Yujie Yao,Yan Wang
Vapor–liquid equilibrium (VLE) data for the acetophenone (AP) and 1-phenylethanol (1-PE) binary system were measured at 3.00, 5.00, 10.00, and 15.00 kPa by using a modified Rose–Williams distiller. The thermodynamic consistency of the experimental data was verified through the Fredenslund test and Van Ness test. The data were correlated using the NRTL, UNIQUAC, and Wilson models, with root-mean-square deviations (RMSDs) for vapor composition (y1) and equilibrium temperature (T) calculated. The findings suggest that the NRTL, Wilson, and UNIQUAC models are appropriate for use in this system.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2019
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IF 2.298
Wenyang Fan,Houchun Yan,Xin Huang,Zhaohui Liao,Qingsong Li,Zhanhua Ma
The liquid–liquid equilibrium (LLE) data of ternary systems n-hexane + 1-hexene + solvents (furfural and N,N-dimethylformamide) were determined experimentally at 298.2, 308.2, and 318.2 K under 101.3 kPa. The solvents’ extraction capacity was assessed by the solute distribution coefficient and selectivity. Othmer-Tobias and Hand equations were used to correlate the measured data to test the correlation of the experimental data, which the linear correlation is (R2) ≥ 0.99. Experimental LLE data was correlated utilizing the NRTL and UNIQUAC thermodynamic models with all of the RMSD and AARD values below 0.01 meaning that each ternary system satisfactory agreement at temperatures studied and the NRTL model gives a better agreement than the UNIQUAC model for ternary systems.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2017
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IF 2.726
Hui Ding,Wenjing Ke,Dan Zhao,Lulu Wang,Yujie Gao,Shejiang Liu
In this work, we measured the isobaric vapor-liquid equilibrium (VLE) data for the binary system of methyl caprate (1) + methyl laurate (2) at 2,4 and 6 kPa with a modified Othmer still. The point consistency test of Van Ness test method was applied to check the thermodynamic consistency of all the experimental values, which guaranteed the reliability of our measurements. Afterwards, the experimental data were regressed by two activity coefficient models (Wilson, NRTL). Furthermore, we made the data prediction with the group contribution method (UNIFAC) and the COSMO-SAC model. The results of all the regressions and predictions are satisfying and reasonable, while the results provided by the NRTL model are relatively better than the other three models, with the root mean square deviations of temperature and vapor-phase mole fraction less than 0.33 K and 0.0069, respectively.
研究领域:
化学工程
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热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2017
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IF 3.648
Midong Shi,Liping Wang,Gaoyin He,Fan Gan,Xuemin Yu,Qingsong Li
In order to remove methyl ethyl ketone from the lower fractions of C 6 in the high temperature Fischer-Tropsch synthetic oil, the liquid-liquid equilibrium (LLE) experiments for methyl ethyl ketone + n-hexane + ethylene glycol were carried out and the LLE data were measured at 298.15, 303.15, 308.15 and 313.15 K under atmospheric pressure. The analysis results demonstrated the feasibility of separating methyl ethyl ketone from n-hexane using ethylene glycol with the extraction method . Moreover, the NRTL and UNIQUAC models were successfully applied to correlate the LLE data with RMSD′ values of 0.0197 and 0.0313, respectively, which indicated that NRTL model showed a higher accuracy.
研究领域:
化学工程
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分离技术
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
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IF 2.196
Yongzhao Zhang,Xia Guo,Jian Xu,Yuxiang Wu,Meizhen Lu
Liquid–liquid equilibrium (LLE) data was very important for the process design and optimization of 5-hydroxymethylfurfural (5-HMF) production. To provide this fundamental data, experimental liquid–liquid equilibrium data for ternary systems, {water + 5-HMF + 1-butanol}, {water + 5-HMF + isobutanol}, and {water + 5-HMF + methyl isobutyl ketone}, were measured at 313.15, 323.15, and 333.15 K. Partition coefficients were used to assess the extraction capacity of organic solvents in the biphasic systems. 1-Butanol and isobutanol were desirable extractants with good extraction performance and environmental benign properties. The NRTL model was used to correlate the experimental data and the binary interaction parameters were obtained. The average relative deviation was lower than 10%.
研究领域:
化学工程
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环境科学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2019
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IF 4.561
Yi Yu,Xiaoqiang Gao,Zhouxuan Zang,Li Xu,Guoji Liu
In this work, the solubility of 2-methyl-1,4-naphthoquinone (2-MNQ, Vitamin K3) and its by-product 2-naphthaldehyde in binary and ternary systems was studied. Three phase diagrams were established based on the experimental solubility data. Each ternary phase diagram contains three crystallization regions (pure 2-MNQ, pure 2-naphthaldehyde and mixture of 2-MNQ and 2-naphthaldehyde), two co-saturated curves and one co-saturated point. The crystalline region of 2-MNQ is larger than that of 2-naphthaldehyde at three temperatures (283.15, 293.15 and 303.15) K. The solubility of the binary (2-MNQ + ethanol and 2-naphthaldehyde + ethanol) system was correlated by λh equation, modified Apelblat equation and NRTL model. The ternary (2-MNQ + 2-naphthaldehyde + ethanol) system was correlated by NRTL model. The calculated values agree well with the determined solubility data. Interaction energy between solute and solvent molecules were calculated to illustrate the solubility behavior of 2-MNQ and 2-naphthaldehyde in ethanol. RDF shows that when adding pure 2-naphthaldehyde in solution of 2-MNQ + ethanol, the interaction between 2-MNQ and ethanol molecules will become stronger, which leads to an increase in solubility of 2-methyl-1,4-naphthoquinone. This study can provide basic data and theoretical foundation for the separation process.
研究领域:
化学工程
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分子生物学
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药物化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2017
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IF 2.323
Huanhuan Sun,Cheng Liu,Zhongfeng Geng,Yang Lu,Yixuan Chen
In this article, isobaric vapor–liquid equilibrium (VLE) data for three binary systems of acetaldehyde + ethanol, acetaldehyde + ethyl acetate, and acetaldehyde +1-butanol were determined using a modified Rose–Williams equilibrium still at 101.3 kPa. The experimental data were confirmed by the area method of Herington and point-to-point method of Van Ness. Activity coefficient models, Wilson, NRTL, and UNIQUAC were employed to correlate the experimental VLE values. Both models showed a good agreement and the binary interaction parameters were estimated.
研究领域:
化学工程
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2013
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IF 2.004
Fuqiong Lei,Qinbo Wang,Xing Gong,Binwei Shen,Bingyan Mao,Xiang Ye
Liquid–liquid equilibrium (LLE) data for the ternary system water + cyclohexane + acetic acid have been measured at (303.2 to 333.2) K under atmospheric pressure. The Othmer–Tobias and Bachman equations were used to check the reliability of the obtained tie-line data. The experimental data were correlated by NRTL (nonrandom two-liquid) activity coefficient model, and the relevant interaction parameters were regressed with the experimental data. The predicted values by NRTL method show good consistency with the measured data. The obtained interaction parameters can be used in the calculation of LLE for the ternary system water + cyclohexane + acetic acid as well as for the design and optimization of the related separation process.
研究领域:
化学工程
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
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