JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2015
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IF 2.037
Yao Chen,Cui Wang,Jitai Guo,Xiaoming Zhou,Caiyu Wen
Tie-line phase compositions were experimentally determined for three quaternary systems of water + methanol + diethyl carbonate + methylbenzene or heptane or cyclohexane and one related ternary system of water + diethyl carbonate + methylbenzene at 298.15 K and atmospheric pressure. The experimental tie-line data were correlated using the modified and extended UNIQUAC activity coefficient models. Furthermore, the effect of hydroxyl group on the solubility of alcohols in the two phases was compared.
研究领域:
化学工程
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热力学
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2021
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IF 6.165
Jiao Sha,Di Fan,Jingyi Zhang,Zidan Cao,Yameng Wan,Renren Sun,Haixia He,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
The equilibrium solubility of nimesulide (NIMS) in twelve single solvents was accurately measured by a laser monitoring method. It was indicated that the positive impact of experimental temperature on the solubility data of NIMS (Form I) in twelve mono-solvents within the investigated temperature range of 278.15–323.15 K under 101.3 KPa. The solubility shows a clear non-linear trend and decreased in the order methyl acetate > ethyl acetate >2-methoxyethanol > n-propyl acetate > n-butyl acetate >2-ethoxyethanol >2-propoxyethanol >2-butoxyethanol > methanol > ethanol > n-propanol > n-butanol. NIMS (Form I) has the highest solubility ( x 1 = 5.223e-2) in methyl acetate at 323.15 K and the smallest solubility ( x 1 = 6.800e-6) in n-butanol at 278.15 K. And then, the solvent polarity, radial distribution function obtained from molecular dynamic simulation and solvent effect (KAT-LSER model) were implemented to investigate the effect of solute-solvent interactions on solid-liquid phase equilibrium of NIMS (Form I). The results demonstrated that the whole dissolution behavior of NIMS (Form I) in organic solvents was a complicated process, and the solvent-solute interactions are mainly affected by the dipolarity/polarizability. Moreover, five widely used activity coefficient models including NRTL, NRTL-SAC, Wilson, Two-Suffix Margules, and UNIQUAC models had been fitted to experimental solubility data. Deviation analysis reveals that the UNIQUAC model reflects the best agreement between the measured data and calculated values, with the minimum mean values of 100ARD (0.89) and RMSD (1.22e-4). Finally, the thermodynamic parameters (Δ dis G o , Δ dis H o , Δ dis S o , ζ H and ζ TS ) of NIMS (Form I) dissolution process in investigated 12 single solvents were evaluated based on the van't Hoff equation. The positive Δ dis G o , Δ dis H o and Δ dis S o indicate that the dissolution process of NIMS (Form I) is an entropy-driven non-spontaneous endothermic process in all chosen single solvents, and the ζ H is the main contributor of Δ dis G o .
研究领域:
药学
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物理化学
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热力学
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分子动力学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Yuanyuan Han,Houchun Yan,Mai Han,Wei Wang,Jia Han,Tao Xing,Bing Li,Qingsong Li
The basic liquid–liquid equilibrium data of two systems {water + 2-propanol (IPA) + 1-octanol/n-propyl acetate} were measured. The distribution coefficients of the 2-propanol and the separation factors of the systems were calculated to analyze the extraction ability of the two extractants that extract IPA from water. The correlation model Hand equation was used to fit the data. The value of the linear correlation coefficient R2 > 0.99 indicates that the linear fit of the experimental data is good. The theoretical models NRTL and UNIQUAC were used to correlate the measured data. The deviation between experimental data and simulated data was calculated by the root mean square deviation (RMSD). The RMSD < 0.01 means that the two models were suitable for the regression of the systems studied in this work. GUI-MATLAB has validated the binary interaction parameters. The basic data obtained from this work can support the separation of water and IPA.
研究领域:
化学工程
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物理化学
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2024
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IF 2.2
Erkang Li,Jiajun Wei,Lei Li,Xinlei Niu,Yulin Shao,Yingmin Yu
To prevent the wastewater containing 2-ethoxyethanol (2EE) from causing environmental pollution and economic waste, liquid–liquid extraction was used to recover 2-ethoxyethanol from wastewater in this study. The liquid–liquid equilibrium behavior of water + 2-ethoxyethanol + four solvents (propyl acetate, isopropyl acetate, n-butyl acetate, and isobutyl acetate) was investigated at 303.2 K and atmospheric pressure. The distribution coefficient ( D ) and separation factor ( S ) were used to compare and discuss the extraction efficiency of each system. The results indicated that all esters could effectively separate 2-ethoxyethanol from water. Among them, isobutyl acetate exhibited the highest values for D and S , demonstrating its superior separation capability. The experimental data were correlated with the thermodynamic model and interaction parameters were obtained. These parameters were verified using the GUI-MATLAB tool, and all four systems passed validation, confirming the reliability of the obtained binary interaction parameters. Furthermore, the root mean square deviation ( RMSD ) was used to assess the deviation between the experimental and regression values. The RMSD values for the NRTL and UNIQUAC models were 0.008 and 0.007, respectively. The interactions between 2-ethoxyethanol and water or esters were explored using σ-Profile, and it was found that esters with a branched chain structure provided better extraction. To explain the properties of the extractants microscopically, the interaction energies between 2-ethoxyethanol molecules and water or ester molecules, as well as the non-bonding energies of 2-ethoxyethanol in different media, were calculated.
研究领域:
环境工程
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化学工程
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热力学
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2015
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IF 2.2
Yang Feng,Entao Yang,Leping Dang,Hongyuan Wei
Liquid–liquid phase equilibrium data for ternary systems containing formamide (or ethylene glycol (EG), monoethanolamine (MEA) + indole + 2-methylnaphthalene (2-MN) at 308.15 K under atmospheric pressure were measured in this work. The results show that all the three ternary systems are Treyball type 1 systems. The experimental data were correlated well using both the non-random two liquid (NRTL) model and universal quasi-chemical activity coefficient (UNIQUAC) model. In addition, both the distribution coefficient and selectivity coefficient of formamide, EG and MEA were calculated to investigate the feasibility of extracting indole from 2-MN and formamide presented a better selectivity.
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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2019
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IF 2.298
Jie Li,Hui Zhao,Lei Wang,Zhijian Peng,Chunshan Li
In this work, the isothermal liquid–liquid equilibrium (LLE) and isobaric vapor–liquid equilibrium (VLE) of the methacrolein–methacrylic acid–water ternary mixture were systematically measured using an LLE cell and improved Rose–Williams still under atmospheric pressure. The thermodynamic consistency of LLE data and VLE data was tested by the Othmer–Tobias and Van Ness methods, respectively. The NRTL, UNIQUAC, and Wilson activity coefficient models have been conducted to correlate binary parameters in prediction phase equilibrium based on experimental data. The reliability of three models in equilibrium calculations has been analyzed in detail. All three models are in good agreement with the experimental data.
研究领域:
化学工程
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物理化学
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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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2020
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IF 2.888
Tao Zhang,Ao Li,Xin Xu,Yixin Ma,Dongmei Xu,Lianzheng Zhang,Jun Gao,Yinglong Wang
Acetone and n -heptane are widely applied in pharmaceutical industry as benign solvents and are observed in the wastewater. Because acetone and n -hexane can form an azeotropic mixture, it is impossible to recover acetone and n -heptane with high purity from the wastewater using conventional distillation. In this research, for separating the azeotrope (acetone + n -heptane) by homogeneous extractive distillation, 1-chlorobutane and butyl propanoate were chosen as the intermediate and heavy boiling entrainers. The isobaric vapour-liquid equilibrium (VLE) behaviour for the three binary systems (acetone + 1-chlorobutane), (butyl propanoate + acetone) and ( n -heptane + butyl propanoate) were reported at 101.3 kPa. The values of the excess Gibbs energy ( G E ) were calculated to explore the nonideal of the systems. The thermodynamic consistency of the determined VLE values was checked by the van Ness and Herington tests. In addition, the determined VLE data were fitted by the UNIQUAC, Wilson, and NRTL models. The parameters of those models were regressed, which are helpful for simulating the separation process with the intermediate and heavy boiling entrainers by extractive distillation.
研究领域:
化学工程
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热力学
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分离过程
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Xuemei Zhang,Feiyan Yang,Chungui Jian,Hongwei Wang,Wangxin Kong,Guangjin Shangguan,Meifang Xia
Liquid-liquid equilibrium (LLE) data for the ternary system of (2-methyl-2-butanol + water + n -octanol) were determined at 303.15 K, 313.15 K, and 323.15 K under atmospheric pressure. The Hand equation, the Othmer-Tobias equation, and the mass balance between the feed and the conjugated phases were used to test the reliability of the experimental LLE data. The results show that the correlation coefficients ( R 2 ) of the equations are close to 1, and the relative error of mass balance is less than 0.5%. The selectivity ( S ) was used to evaluate the capacity of n -octanol to extract 2-methyl-2-butanol from the water, which is much greater than 1. Furthermore, S decreases with the mass fraction of 2-methyl-2-butanol in the aqueous phase and increases with equilibrium temperature. The NRTL and UNIQUAC models were applied to correlate the experimental LLE data, and the binary interaction parameters were obtained. The root-mean square deviations (RMSDs) for the two models obtained are less than 1.1%.
研究领域:
化学工程
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物理化学
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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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2020
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IF 2.369
Miyangzi Suo,Bokun Chen,Yu Qian,Siyu Yang
The synergistic effect for a solvent mixture of diisopropyl ether and n-Pentanol to extract hydroquinone from aqueous solution was investigated. Liquid–liquid equilibrium data of the quaternary (n-Pentanol + diisopropyl ether + water + hydroquinone) system were measured at T = 298.15 K and P = 101.3 kPa, using various compositions of solvent mixture. It can be seen from the slope of the tie lines that with the increase of distribution coefficients of hydroquinone, the size of the immiscible solution region decreased slightly. The extraction efficiency was evaluated by calculating the separation factor and distribution coefficient. Using the universal quasichemical (UNIQUAC) and nonrandom two-liquid (NRTL) models to correlate with experimental data, the corresponding binary interaction parameters were obtained. The RMSD values of UNIQUAC and NRTL models showed that the calculated results were in good agreement with the liquid–liquid equilibrium data.
研究领域:
化学工程
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物理化学
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Haixia He,Yameng Wan,Jiao Sha,Renren Sun,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
This research was focusing on determining the solid-liquid equilibrium solubility of exo-3,6-epoxy-1,2,3,6-tetrahydrophthalic acid anhydride (exo-5,6-dehydronorcantharidin) in thirteen mono-solvents by using laser monitoring approach at diverse temperature and pressure “ p = 0.1 MPa”. The results showed that the solubility data of exo-5,6-dehydronorcantharidin in all solvents was positively correlated with experimental temperature. Besides, the mole-fraction solubility values of exo-5,6-dehydronorcantharidin in all considered solvents at “ T = 298.15 K” were found maximum in N -methyl-2-pyrrolidinone (0.184) followed by N , N -Dimethylformamide (0.150), acetone (0.0629), acetonitrile (0.0508), methyl acetate (0.0420), 1,4-dioxane (0.0342), ethyl acetate (0.0275), n -propyl acetate (0.0210), isopropyl acetate (0.0191), butyl acetate (0.0172), isobutyl acetate (0.0165), amyl acetate (0.0137) and isoamyl acetate (0.0129). The polarity and Hansen solubility parameter of studied solvents were employed to reveal the affinity and solubility order of exo-5,6-dehydronorcantharidin, and the results indicated that the miscibility between solute and solvent relied on comprehensive effects of multiple factors. Moreover, the obtained solubility data was correlated with Wilson, NRTL, UNIQUAC and NRTL-SAC model. The correlation results showed that the UNIQUAC model can provide the best fitting effect with lower values of average relative deviation (ARD) and root-mean square deviation (RMSD). Finally, thermodynamic mixing and dissolution properties of exo-5,6-dehydronorcantharidin in thirteen neat solvents were calculated based on UNIQUAC model as well as experimental values.
研究领域:
化学工程
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物理化学
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热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2024
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IF 5.3
Yujie Zhen,Qingqing Yin,Fangyu Zhang,Anle Zhang,Wenxue Lu,Tao Li,Yiwu Lu,Yingmin Yu
To explore the effective treatment of acrylic acid wastewater, liquid–liquid equilibrium (LLE) data for water + acrylic acid + {n-propyl acetate, n-butyl acetate, n-heptanol, and methyl isopropyl ketone} at 303.2 K and 101.3 kPa were measured respectively. The distribution coefficients ( D ) and separation factors ( S ) were used to assess the extraction effectiveness of the four solvents, and the results of the comparative data showed that the D values of the four solvents for acrylic acid ranged from 1.6 to 4.4, and the S values were in the order of n-butyl acetate > n-propyl acetate > MIPK > n-heptanol. The experimental data were fitted by NRTL and UNIQUAC models to obtain the binary interaction parameters, and the obtained above parameters were proved reliable by the mixing surface analysis method of Gibbs energy topology. The root mean square deviation ( RMSD ) of both models did not exceed 0.0051 and 0.0077, respectively. In addition, σ-profiles analyzed the differences in extraction effects in terms of interactions and interaction energies, and the analyses showed that the theoretical calculations are in agreement with the experimental results.
研究领域:
化学工程
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物理化学
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环境科学
✓ 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
Liping Wang,Saisai Zhou,Midong Shi,Bing Jia,Hai Liu,Qingsong Li
Our research extends the knowledge into the liquid–liquid extraction regarding ternary mixtures of water + cyclopentanone + extractants (methylcyclohexane and propyl acetate) at 308.2, 318.2, and 328.2 K and 101.3 kPa. The extracting capabilities of the selected extractants were explored when it came to the distribution coefficient and selectivity on the basis of the liquid–liquid equilibrium values, while the consistency of the dependability of the tie-line values was corroborated utilizing both the Bachman and Hand empirical equations. In addition, the binary interaction energy parameters of the compounds were achieved by two classic activity coefficient models (i.e., NRTL and UNIQUAC); satisfactory results were yielded with all the fitting root-mean square deviations (rmsd %) ≤ 0.71.
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
危险品化学品经营许可证（带存储）