JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Jian Hong,Qiang Wang,Biao Liu,Tao Li,Dingkai Hu,Furqan Muhammad
Isothermal vapor–liquid equilibrium (VLE) data for valuable and thermally sensitive lavender essential oil systems, linalool + linalyl acetate, linalool + α-terpineol, and α-terpineol + linalyl acetate, were determined at 363.15, 378.15, and 393.15 K, respectively, by utilizing headspace gas chromatography (HSGC). The Wilson, NRTL, and UNIQUAC models were used to regressively fit experimental VLE data, demonstrating satisfactory agreement between the models and data. The vapor compositions were analyzed at different temperatures using the Wilson, NRTL, and UNIQUAC models, and the maximum absolute average deviation (AAD) values were 0.72, 0.78, and 0.80%, respectively, and the highest mean relative deviation (MRD) among these three models was 1.62, 1.57, and 1.65%, respectively. Furthermore, AMS software acquired the optimum intermolecular spatial arrangement and binding energy.
研究领域:
化学工程
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分析化学
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精油
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2023
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IF 2.6
Chong Yang,Yuyao Xie,Shimin Xu,Hui Wang,Lihua Cheng,Xinping Ouyang
Liquid-liquid equilibrium (LLE) data for the ternary systems of phenol + toluene + solvent were determined at 298.2, 308.2, and 318.2 K under 101.3 kPa, in which 1,2-propanediol (1,2-PDO) or 1,3-propanediol (1,3-PDO) was screened as the extracting agent. Two important indicators (distribution coefficient and separation factor) were calculated to evaluate the extraction performance of solvent for separating phenol from coal tar containing toluene. The separation factor was all greater than one, indicating that it is feasible to select 1,2-PDO or 1,3-PDO as extractants for separating phenol from coal tar containing toluene. Meanwhile, solvation free energy and interaction energy among the components were calculated to investigate the separation mechanism of phenol from coal tar containing toluene using 1,2-PDO or 1,3-PDO at a molecular level. Furthermore, NRTL and UNIQUAC thermodynamic models were utilized to correlate experimentally determined LLE data for phenol + toluene + solvent (1,2-PDO or 1,3-PDO) ternary systems at (298.2–318.2) K under 101.3 kPa, and the root-mean-square deviation value was used to evaluate the discrepancy between correlated and experimental values, yielding corresponding binary interaction parameters. In addition, graphical user interface method for topological analysis developed by Marcilla was used to corroborate the reliability of obtained binary interaction parameters.
研究领域:
化学工程
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热力学
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分离科学
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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Renren Sun,Haixia He,Yameng Wan,Lei Yuan,Liyuan Li,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
Using the laser monitoring method, the solubility of kojic acid (KA) in the four binary solvents {[( N , N -dimethylformamide) DMF, ( N , N -dimethylacetamide) DMAC, (dimethyl sulfoxide) DMSO and ( N -methylpyrrolidone) NMP] + ethyl acetate} was measured at various temperatures. The results revealed that the experimental solubility values of KA have positive correlations with mass fraction of co-solvents and temperature in investigated four binary solvents. The solubility order of KA with mass fraction of co-solvents being w 1 = 0.2000, 0.4000 and 0.6000 is: DMSO + ethyl acetate > NMP + ethyl acetate > DMAC+ ethyl acetate > DMF + ethyl acetate, respectively. However, in DMAC ( w 1 = 0.8005) + ethyl acetate, the solubility values of KA overtook that in NMP ( w 1 = 0.8004) + ethyl acetate at the higher temperature. The miscibility behaviors of KA with tested four binary solvents was revealed by the Hansen Solubility Parameters (HSPs). According to the calculated interaction energy, KA can be more easily dissolved in the solvent which has larger interaction energy with KA. Additionally, the measurement solubility data was mathematically correlated by the NRTL, Three-Suffix Margules, UNIQUAC models and Apelblat equation. The thermodynamic parameters (Δ dis G o , Δ dis H o , Δ dis S o , ζ H , ζ TS ) of KA dissolution processes in investigated four binary solvents were evaluated utilizing the van't Hoff equation. The positive Δ dis H o and Δ dis S o , indicate that the dissolution processes of KA are endothermic and entropy-driven in all chosen binary solvents. And the main contributor of Δ dis G o is positive enthalpy.
研究领域:
化学
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物理化学
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热力学
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材料科学
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计算化学
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DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2016
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IF 1.846
Hua Sun,Lu Wang,Baoshu Liu
The solubility of α-glycine in water with different additives (sodium nitrate, ammonium nitrate , ammonium sulfate , and ammonium chloride) was measured under atmospheric pressure across the temperature range of (293.15–343.15) K at intervals of 10.00 K using a dynamic laser method. Solubility was found to increase with increasing temperature and additive level. The experimental data were correlated with the modified Apelblat model, nonrandom two-liquid model (NRTL), and λh model. The R 2 of the fitting regression indicated good applicability of these models to the glycine solubility data in the studied systems ( R 2 > 0.99). Apparent standard enthalpy, entropy, and Gibbs free energy changes of the solution were calculated based on the van't Hoff equation to elucidate the dissolution mechanism. The results showed that the dissolving process of glycine was endothermic, and the main dissolution driving force contributor was enthalpy in all the additive + water systems studied. By means of enthalpy-entropy compensation analysis, a non linear Δ H sol Θ versus Δ G sol Θ enthalpy-entropy compensation plot with positive and negative slopes was obtained for the systems studied. The evaluated values of H E showed that the mixing process of α-glycine in all the systems studied was exothermic.
研究领域:
物理化学
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热力学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2022
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IF 3.119
Yanmin Shen,Ruoyu Li,Peixia Zhao,Wenju Liu,Xiaolong Yang,Zheng Zhang
In this study, the solubility data of 18β-glycyrrhetinic acid (GA) in 12 neat solvents were determined by the static equilibrium method at a temperature range of 278.15–323.15 K under a pressure of 0.1 MPa. These selected solvents were methanol, ethanol, n-propanol, isopropanol, methyl acetate, propyl acetate, butyl acetate, isobutyl acetate, acetone, 1,4-dioxane, N,N-dimethylformamide (DMF), and tetrahydrofuran (THF). The experimental results showed that the solubility of GA was positively correlated with temperature and was correlated using thermodynamic models. Activity coefficient models such as the NRTL model, Wilson model, Margules model, and van Laar model were applied to fit the experimental solubility of GA. A good relevance can be obtained for data fitting using these models, and the best fitting effect was achieved with the Wilson equation from ARD and R2. The Hansen solubility parameter was applied to explain the GA solubility phenomenon in pure solvents. These study results contribute to crystallization operation of GA for purification and separation.
研究领域:
药学化学
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物理化学
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化工工程
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Mai Han,Song Lin,Mingyi Xu,Yueyang Jiang,Qingqing Yin,Yufan Pang,Yujian Song,Qingsong Li
In order to extract and refine tetrahydrofurfuryl alcohol (THFA) from water, this work obtained the liquid–liquid equilibrium (LLE) data of THFA in the aqueous solution using 4-Methyl-2-pentanone (MIBK) and 4-Methyl-2-pentanol (MIBC) at 303.2 K, 313.2 K, and 323.2 K under 101.3 kPa. The distribution coefficient ( D ) and selectivity coefficient ( S ) were used to evaluate the effect of extracting THFA from an aqueous solution, and it is found that both two solvents are excellent for the extraction of THFA. The Othmer-Tobias and Hand equations were used to verify the reliability of the LLE data with the linear coefficient was greater than 0.99%. The NRTL and UNIQUAC models successfully correlated the experimental data with the RMSD% values less than 0.57% and 0.56%, respectively. The GUI-MATLAB tool was used to verify the excellent reliability of the regression parameters.
研究领域:
化学工程
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热力学
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分离科学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2019
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IF 2.29
Kai Liu,Zhaojie Wang,Yi Zhang,Dongmei Xu,Jun Gao,Zhun Ma,Yinglong Wang
Dimethyl carbonate and ethanol can form an azeotrope with the minimum boiling point. To separate the azeotrope (dimethyl carbonate + ethanol) by extractive distillation , p -xylene, butyl propionate , and isobutyl acetate were chosen as entrainers , and the isobaric vapour-liquid equilibrium (VLE) data for the binary systems of (dimethyl carbonate + p -xylene), (dimethyl carbonate + butyl propionate), (dimethyl carbonate + isobutyl acetate) and (ethanol + isobutyl acetate) were measured at 101.3 kPa using a modified Rose type recirculating still. The thermodynamic consistency of the VLE experimental data for the four binary mixtures was tested by the Herington and van Ness methods. Furthermore, the measured VLE data were correlated by the NRTL, UNIQUAC and Wilson thermodynamic models and the binary interaction parameters of the three models were regressed. Based above, an extractive distillation process with the entrainer of p -xylene was proposed and simulated to separate the azeotrope (dimethyl carbonate + ethanol).
研究领域:
化学工程
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热力学
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分离过程
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高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2020
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IF 2.369
Mengmeng Liu,Shui Wang,Chao Qu,Zhichao Zhang,Yixin Qu
In this work, the solubility of bezafibrate in 16 pure solvents including 9 alcohols (methanol, ethanol, n-propanol, iso-propanol, n-butanol, iso-butanol, sec-butanol, 1-pentanol, and iso-pentanol), 4 alkyl acetate (ethyl acetate, n-propyl acetate, n-butyl acetate, and methyl propionate), 2 ketones (methyl ethyl ketone and cyclohexanone) and one nitrile (acetonitrile) and in binary mixed solvents (methanol + acetonitrile) at temperature of 283.15–323.15 K was determined. The solubility of bezafibrate in pure solvents was simulated using modified Apelblat, Van’t Hoff, Wilson, and NRTL model. That in binary mixed solvents was simulated using the modified Apelblat and Apelblat–Jouyban–Acree model. The thermodynamic mixing properties (ΔmixG, ΔmixH, ΔmixS, γ1∞, and H1E,∞) of the bezafibrate-pure solvent systems were evaluated based on the solubility data and Wilson model.
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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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
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IF 2.6
Xiaotong Yang,Jidong Wang,Miao Ma,Dongxu Wang,Jinliang Wu,Zhong Zhao
In this paper, the solubility of terbinafine hydrochloride in 13 mono-solvents was measured in the temperature range from 283.15 K to 323.15 K at ambient pressure with the assistance of a laser-based dynamic solubility-monitoring device. It was concluded that the solubility of terbinafine hydrochloride in these mono-solvents increases with rising temperature. At 323.15 K, the molar solubility shows the following order: cyclohexanol (7.739 × 10–2) > n-propyl alcohol (7.351 × 10–2) > n-amyl alcohol (6.967 × 10–2) > iso-butanol (6.932 × 10–2) > n-butanol (6.850 × 10–2) ≈ ethanol (6.778 × 10–2) > isoamyl alcohol (4.926 × 10–2) >1-hexanol (4.689 × 10–2) > dimethyl sulfoxide (4.010 × 10–2) > sec-butanol (2.878 × 10–2) > isopropyl alcohol (2.452 × 10–2) > isooctyl alcohol (2.211 × 10–2) > acetonitrile (0.532 × 10–2). Subsequently, the relationship between the solubility of terbinafine hydrochloride and temperature was correlated by six models (Apelblat, van’t Hoff, λh, Wilson, NRTL, and Jouyban models), and the mixing thermodynamic properties of the solutions were evaluated with the solubility and the parameters simulated by the Wilson model. In addition, the solvent effect on the solubility of terbinafine hydrochloride was discussed based on the Kamlet–Abboud–Taft linear solvation energy relationships.
研究领域:
药物化学
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物理化学
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热力学
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溶剂化科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2023
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IF 2.6
Miao Ma,Jidong Wang,Xiaotong Yang,Yixin Qu
In this paper, the solubility of clotrimazole, an antifungal drug, in 10 alcohols (n-propanol, iso-propanol, n-butanol, iso-butanol, sec-butanol, n-pentanol, iso-pentanol, n-hexanol, n-heptanol, and n-octanol) and 6 esters (methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate, isopropyl acetate, and methyl propionate) was experimentally determined using a laser dynamic solubility-monitoring device in a temperature range of 283.15 to 323.15 K at atmospheric pressure. The functions of solubility versus temperature were regressed using three semi-empirical models (modified Apelblat, three-parameter van’t Hoff, and λh) and two activity coefficient models (Wilson and NRTL). The results show that all the five models can be used to correlate the solubility of clotrimazole with temperature in these solvents satisfactorily. Furthermore, the thermodynamic mixing properties (ΔmixG, ΔmixH, ΔmixS, ln(γ1∞), and H1E, ∞) were evaluated using the measured solubility values and Wilson model parameters.
研究领域:
药物化学
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物理化学
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热力学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2019
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IF 2.29
Fangfang Dai,Min Zhao,Minjie Jia
The liquid-liquid equilibrium data for the water + propargyl alcohol (PA) + solvents ternary system were measured at 308.2 K under 101.3 kPa, where solvents refer to ethyl acetate, methyl tert-butyl ether, methyl isobutyl carbinol and chloroform. The tie lines were displayed in ternary phase diagrams. The distribution coefficient and separation factor were calculated according to the measured tie-line data and employed to evaluate the capacity of solvents to extract PA from aqueous solution. The calculation results demonstrated that the selectivity was large enough for the extraction application. Meanwhile, the reliability of the experimental data was confirmed using the Othmer-Tobias and Hand equations. The UNIFAC model was applied for a comparison and predicting the LLE behaviors. The results indicated that the calculated data by UNIFAC model cannot agree well with the experimental ones. The NRTL and UNIQUAC models were used to correlate the experimental data and the binary interaction parameters were regressed. The root mean square deviations of the NRTL and UNIQUAC models were less than 0.6%, indicating that the LLE experimental data can be successfully correlated by the models.
研究领域:
化学工程
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热力学
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物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Chong Yang,Shimin Xu,Yuyao Xie,Pai Lu,Hui Wang,Lihua Cheng
In this study, a comprehensive investigation was conducted to gather fundamental data for the solvent extraction and separation of n-octane and butyl acetate. Various extractants, including furfural, dimethyl sulfoxide, N,N-dimethylformamide, N-formylmorpholine, ethylene glycol, and N-methylpyrrolidone, were employed to examine the extraction and separation of their mixtures. Measurements were conducted at constant pressure and temperature of 101.3 kPa and 298.2 K, respectively. The distribution constant, separation factor, and performance index were calculated from the obtained liquid–liquid equilibrium data, offering a quantitative assessment of the effectiveness of the extractants in extracting and separating n-octane and butyl acetate. The consistency of the LLE data was validated by using the Hand and Othmer–Tobias equations. Furthermore, the experimental data were successfully correlated using the NRTL and UNIQUAC thermodynamic models. The root-mean-square deviation was used to assess the difference between the calculated results and the experimental data. In addition, the obtained binary interaction parameters were validated using GMcal_TieLinesLL software developed by Marcilla and his collaborators. Our results demonstrate the accuracy and reliability of the experimental data and correlative models, offering valuable insights that will facilitate the future development of solvent extraction separation processes involving n-octane and butyl acetate.
研究领域:
化学工程
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热力学
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溶剂萃取
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过程开发
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DOI
高影响因子
危险品化学品经营许可证（带存储）