JOURNAL OF MOLECULAR LIQUIDS
·
2020
·
IF 5.065
Jiao Sha,Ruke Zhang,Yuanyuan Zun,Rui Zhao,Yameng Wan,Haixia He,Renren Sun,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
The solubility values of doxifluridine in three mixed solvents of (±)-2-ethyl-1-hexanol + (methanol, ethanol and acetone) ware determined within 278.15–328.15 K under 0.1 MPa using a laser monitoring technique. It can be seen from the solubility profiles that all the solubility of doxifluridine in the mixed solvents increases with the increasing mass fraction of the co-solvent (methanol, ethanol or acetone) and the experimental temperature. The minimum and maximum mole fraction solubility of doxifluridine was found in ethanol + (±)-2-ethyl-1-hexanol (4.981 × 10 −5 at w 1 = 0.1003, T = 278.15 K) and methanol + (±)-2-ethyl-1-hexanol (1.109 × 10 −1 at w 1 = 0.9001, T = 328.15 K), respectively. Through the application of Hansen solubility parameters, the solubility order and miscibility of doxifluridine in the three mixed solvents studied in this work was revealed, and the results showed that the dissolution behavior of doxifluridine was not only determined by a single factor, but also the result of the comprehensive action of various solubility parameters. In addition, three semi-empirical models (λh, Modified Apelblat, and MA) and one activity coefficient model (UNIQUAC) were applied to fit the solubility data of doxifluridine. The minimum average values of ARD (average relative deviation) and 10 4 RMSD (root-mean square deviation) were acquired from Modified Apelblat model, verifying that Modified Apelblat model provides maximum consistency among the four models. Furthermore, Van't Hoff model was used to calculate the apparent thermodynamic parameters (Δ sol G °, Δ sol H °, Δ sol S °) of the dissolution process of doxifluridine. The results demonstrated that the dissolution process of doxifluridine in all the three mixed solvents studied was an entropy-driven endothermic process.
研究领域:
药学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Xiaoqin Shi,Shufeng Shen
Nonaqueous secondary alkanolamine-based systems, replacing conventional water with 2-alkoxyethanols as cosolvents, have recently attracted much attention for an energy-efficient CO 2 capture process. In this work, physical solubility of N 2 O and CO 2 in 2-(methylamino)ethanol (MAE), 2-methoxyethanol (2-ME) and their blends was measured and correlated at temperatures ranging from (283.2 to 333.2) K. Vapor-liquid equilibrium (VLE) data for the CO 2 + MAE + 2-ME system at 7.8, 19.4 and 39.1 mass% MAE were also measured in a stirred equilibrium cell at temperatures of (313.2–393.2) K and CO 2 partial pressures up to 270 kPa. VLE data were represented by a modified Kent-Eisenberg model with an AARD of 12.6%. The apparent equilibrium constants considering the liquid nonideality were well correlated as a function of temperature, concentration of carbamate product and CO 2 loading.
研究领域:
化学工程
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2023
·
IF 6
Yameng Wan,Haixia He,Fanfan Li,Yanxun Li,Xiaoqiang Gao
Solubility data of naphazoline nitrate in four binary solvents namely “methanol/2-methoxyethanol/ethylene glycol/N,N-dimethylformamide plus isopropanol” was determined in temperature range of (278.15 ∼ 323.15) K under 0.1 MPa. The laser monitoring method was employed during solubility determination process, and the composition of positive solvent was ranged from 0 to 1.0 with the mass fraction interval about 0.1. Solubility values showed an obvious growth trend with the increase of temperature, at the same time, it also had positive correlation with incremental mass fraction of positive solvent. The maximum as well as minimum values of naphazoline nitrate solubility data were obtained in neat N,N-dimethylformamide at 323.15 K (0.1855) and isopropanol at 278.15 K (5.766e−4). Besides, solubility modeling was realized by four activity coefficient models namely “Margules, Wilson, NRTL, UNIQUAC model”, and four selected models could provide good fitting effect among solubility data, solvent composition and experimental temperature. Corresponding root mean square deviation and average relative deviation between experimental and computed solubility data were not more than 2.759‰ and 6.727%, respectively. Moreover, Hansen solubility parameter were applied for discussing the miscibility between NPZN and selected solvents. Furthermore, thermodynamic properties, i.e. Gibbs free energy, entropy and enthalpy, for dissolution process and mixing process, were evaluated by UNIQUAC model. Results showed that dissolution processes were spontaneous and entropically driven, at the same time, most of mixing processes excluding naphazoline nitrate in isopropanol and methanol were spontaneous, exothermic and entropically driven.
研究领域:
药学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Dandan Huang,H.C. Stephen Chan,Yunshan Wu,Liang Li,Li Zhang,Yang Lv,Xuemei Yang,Zhengzheng Zhou
Carbamazepine ( CBZ ), a Biopharmaceutics Classification System (BCS) class II drug, is widely-used as a first line antiepileptic drug . Numbers of cocrystals have reported to regulate its poor solubility. However, the solubility behaviors are rarely discussed on theoretical calculations and phase solubility diagrams . In this study, two new drug-drug cocrystals (DDC) of CBZ with emodin ( EMO , 1: 1) and paeonol ( PAE , 1: 1) as conformers , which offer the advantages of synergetic therapy and patient compliance are reported for the first time. The solubilities in water and in pH = 1.2, 6.8 buffer solutions, demonstrating that the rank order is as follows: CBZ-PAE > CBZ > CBZ-EMO . CBZ-PAE presents the biggest solubility at 0.563 ± 0.003 mmoL/L of in water among all the investigated samples. The solubilities of all the starting materials and cocrystals in six pure organic solvents such as methanol, ethanol, 2-propanol, acetone, acetonitrile , ethyl acetate were investigated to discuss the phase solubility diagrams. The results indicate that experimental solubilities are consistent with the theoretical solubilities on consideration of solubility product ( K sp ) and solution binding constant ( K 11 ) together. The enthalpy differences between cocrystal and its coformer are calculated through the Perdew-Burke-Ernzerhof (PBE) functional with the projector augmented wave (PAW) pseudopotentials . CBZ-EMO presents the lowest enthalpy (−0.38 kcal/mol) with a highly unfavorable solvation energy (2.42 kcal/mol), resulting in unfavorable in an aqueous environment. Overall, the phase solubility diagrams and theoretical calculations support the solubility regulations on DDCs of CBZ .
研究领域:
药学
·
生物医学工程
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2020
·
IF 5.065
Yanmin Shen,Wenju Liu,Chen Sun,TianTian Yao,Zehua Bao
The solid-liquid phase equilibrium solubility of Doxofylline was measured and discussed in ten pure organic solvents and co-solvent mixtures of acetonitrile + ethanol (+or water) at temperature range from 278.15 to 323.15 K. Results indicated that experimental mole fraction ( x ) of Doxofylline in ten neat solvents followed this order: acetonitrile > tetrahydrofuran > benzene > acetone > ethyl acetate > methanol > 1-propanol ≈ 2-propanol > ethanol ≈ water, and solubility increased with temperature increasing. Moreover, experimental solubility of Doxofylline firstly increased and then declined with the mass fraction increasing of acetonitrile in acetonitrile + ethanol (+or water) mixture solvents at each temperature. Hansen solubility parameter and solvent effect were used for explaining and discussing solubility rule of Doxofylline in selected solvents. Model correlation indicated the NRTL model was the most suitable than other models to predict solubility of Doxofylline in pure solvents and Sun model was better than other models in mixture solvents with accompanied by temperature and composition . Furthermore, thermodynamic properties of standard molar enthalpy, molar Gibbs free energy and molar entropy in solution was calculated and discussed.
研究领域:
药学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Tiantian Ping,Qinghai Long,Shufeng Shen
Solubility of N2O and CO2 in pure 2-butoxyethanol (2-BE) was determined in a stirred equilibrium cell at temperatures ranging from 283.2 to 333.2 K and correlated as an exponential function of temperature. Ratios of solubility of CO2 to N2O in several reported solvents were found to be strongly dependent on the order of solvent dielectric constants. Solubility of N2O in 2-(butylamino)ethanol (BAE) and the binary blends of 2-BE and BAE was measured over the temperature range from 283.2 to 333.2 K and with BAE concentration from 6.5 to 65.4 mass%. N2O solubility data were well represented by correlation models with AARDs within 0.8%. Physical solubility of CO2 in a nonaqueous 2-BE/BAE system can be estimated using the N2O analogy method.
研究领域:
化学工程
·
环境科学
✓ 已验证
产品关联
DOI
高影响因子
FUEL PROCESSING TECHNOLOGY
·
2021
·
IF 7.033
Bo Yan,Guangpeng Zhang,Peng Gao,He Li,Shuhang Ren,Weize Wu
Direct coal liquefaction (DCL) at mild conditions (about 693 K and less than 10 MPa) is an important and efficient way for the conversion of coal to high value-added chemicals and fuel oil. In the process of DCL, the pre‑hydrogenation of a recycle solvent is an important step and the recycle solvent is always heated from low temperatures to high temperatures. So, it important to study the dissolution behavior and the migration of hydrogen in the recycle solvent for DCL processes, especially for mild DCL processes. First, physical solubility of hydrogen in a model recycle solvent of naphthalene and 1,2,3,4-tetrahydronaphthalene was measured, and the Henry's constants at different temperatures were obtained. Then, the chemical solubility of hydrogen (chemical bonded hydrogen via hydrogenation of naphthalene to 1,2,3,4-tetrahydronaphthalene) in the recycle solvent was measured simultaneously. The equilibrium constants of the hydrogenation reaction at different temperatures were obtained. Finally, through the physical solubility of hydrogen and chemical solubility of hydrogen, the dissolution and migration of hydrogen in the recycle solvent were analyzed. When the temperature is increased, the physical solubility of hydrogen increases, the chemical solubility of hydrogen decreases, the total solubility of hydrogen decreases due to the dominant contribution of chemical solubility of hydrogen, and interestingly a small part of hydrogen released from 1,2,3,4-tetrahydronaphthalene is transferred to physical solubility. When the pressure is increased, the chemical solubility of hydrogen, the physical solubility of hydrogen and the total solubility of hydrogen all increase
研究领域:
化学工程
·
能源科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2022
·
IF 6.633
Ziteng Wang,Yanjuan Peng,Xinxin Cheng,Jingjing Yang,Bin Zhou,Li Mi,Yonghong Hu
In this work, the dissolution behavior of a novel pharmacological factor, 3-methylflavone-8-carboxylic acid (MFCA) in different solvents was studied. Firstly, the solubility of MFCA in ten mono-solvents (acetonitrile, tetrahydrofuran, acetone, N,N-dimethylformamide, methyl acetate, ethyl acetate, butyl acetate, methanol, ethanol and isobutanol) and three binary solvents (N,N-dimethylformamide + acetonitrile, tetrahydrofuran + acetonitrile, methyl acetate + acetonitrile) at different temperatures (273.15–323.15 K) was determined by static equilibrium-high performance liquid chromatography. The experimental results showed that the solubility of MFCA increased with increasing temperature in tested solvents, and the solubility of MFCA in N,N-dimethylformamide was maximal. The Hansen solubility parameter was used to research the dissolution behavior of MFCA. Meanwhile, the solvent effect was discussed by KAT-LSER model in ten mono-solvents, and it was found that the hydrogen bond basicity and nonspecific dipolarity/polarizability were favorable to the dissolution of MFCA. In addition, modified Apelblat model, λh model, CNIBS/R-K model and Jouyban-Acree model were used to analyze the correlation and evaluate the applicability for the experimental solubility data of MFCA. The calculated data showed that modified Apelblat model and CNIBS/R-K model are the best models for mono and binary solvents, respectively. Finally, the dissolution thermodynamic properties of MFCA were studied by van't Hoff analysis, indicating that the dissolution of MFCA was an endothermic and entropic driven process. To sum up, these experimental results could provide pretty reference for purification and crystallization optimization of MFCA, and realize the industrial large-scale production of various drugs such as diuretic.
研究领域:
药理学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Fengxin Guo,Qiong Liu,Jiao Sha,Zidan Cao,Yuanhui Chong,Yu Li,Tao Li,Baozeng Ren
The solubility of amitriptyline hydrochloride (AMT) (Form I) in fourteen mono-solvents, including {methanol, 2-methoxyethanol, ethanol, 2-ethoxyethanol, n-propanol, 2-propoxyethanol, n-butanol, 2-butoxyethanol, n-octanol, n-hexanol, n-heptanol, n-pentanol, N-Methyl pyrrolidone (NMP), N,N-Dimethylformamide (DMF)} was determined under 0.1 MPa from 278.15 K to 323.15 K by laser detection method. The experimental results showed that as the temperature increasing, the solubility of AMT (Form I) gradually increased. The order of solubility of AMT (Form I) in fourteen mono-solvents at 298.15 K was: methanol (0.1753) > 2-methoxyethanol (0.1488) > 2-ethoxyethanol (0.1082) > 2-propoxyethanol (0.08140) > ethanol (0.07940) > 2-butoxyethanol (0.06600) > n-propanol (0.05720) > NMP (0.04480) > DMF (0.04230) > n-butanol (0.04050) > n-pentanol (0.03210) > n-hexanol (0.02700) > n-heptanol (0.02250) > n-octanol (0.004700). In addition, the Hansen solubility parameter (HSP) was applied to further discuss the miscibility of AMT (Form I) in the studied solvents. Molecular dynamics simulation explored the intermolecular interaction between solute and solvents. And the solvent effect of AMT (Form I) in the tested pure solvents was explained by the KAT-LSER model. The basic data of experimental solubility of AMT (Form I) were correlated with five thermodynamic models, including NRTL, λh, modified Apelblat, NRTL-SAC and two-Suffix Margules. Furthermore, the van't Hoff equation was applied to calculate the dissolution thermodynamic properties of AMT (Form I) in all tested solvents, including Δ dis H o , Δ dis S o and Δ dis G o .
研究领域:
药学
·
物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2019
·
IF 2.298
Yong-Sheng Xu,Xin Liu,Kang-Kang Pei,Rui-Xiong Zhao,Guo-Liang Zhang,Qing Xia,Feng-Bao Zhang
The solubilities of naphthalene in decalin, octane, dodecane, dichloromethane, trichloromethane, carbon tetrachloride, 1,2-dichloroethane, o-dichlorobenzene, 1-octanol, 2-octanone, 4-methyl-2-pentanone, and benzene were measured by a dynamic method over the temperature range of 279 to 330 K at atmospheric pressure. By comparison, the experimental results indicated that the molality solubility in dichloromethane reached maximum at certain temperature. Then, the Apelblat equation, the λh equation, the Wilson equation, and the nonrandom two liquid (NRTL) equation were used to correlate the experimental data. The NRTL equation was regarded as the effective model for all the solvents. Finally, the mixing properties were also calculated based on the NRTL equation. All these data were particularly instructive for the process of recycling naphthalene.
研究领域:
物理化学
·
化工过程
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2020
·
IF 2.369
Rongrong Li,Wei Wang,Xianlang Chen,Hong Chen,Huanhuan Bao,Yuwei Zhu,Jia Zhao,Deman Han
This study reports the equilibrium solubility for monobenzone in methanol, ethanol, n-propanol, isopropanol, n-butanol, acetonitrile, ethyl acetate, acetone, 1,4-dioxane, cyclohexane, N,N-dimethylformamide (DMF), N-methyl-2-pyrrolidinone (NMP), n-hexane, n-octanol, and water that was determined by means of the isothermal method between 283.15 and 313.15 K under p = 101.1 kPa. The maximum value of monobenzone solubility was 0.6316 in mole fraction at 313.15 K dissolved in ethyl acetate, but the least data was achieved in water. The solubility of monobenzone increased with the rising temperature and the order followed in the 15 pure solvents was ethyl acetate (0.6316, 313.15 K) > 1,4-dioxane (0.4350, 313.15 K) > methanol (0.1356, 313.15 K) > acetonitrile (0.1247, 313.15 K) > (ethanol, isopropanol) > n-propanol (0.09942, 313.15 K) > n-butanol (0.08346, 313.15 K) > n-octanol (0.03546, 313.15 K) > cyclohexane (8.020×10–3, 313.15 K) > n-hexane (3.133 × 10–3, 313.15 K) > NMP (2.372 × 10–4, 313.15 K) > DMF (1.145 × 10–4, 313.15 K) > acetone (4.032 × 10–5, 313.15 K) > water (3.019 × 10–5, 313.15 K). There was no existence of processes such as solvation or polymorphic transformation during the entire experiment. Several models covering the modified Apelblat, λh, Wilson, and non-random two-liquid models were applied to correlate and calculate monobenzone solubility data in fifteen monosolvents. Results showed that the modified Apelblat equation provided the best results with the experimental ones. The largest relative average deviation and root-mean-square deviation were no more than 4.74 × 10–2 and 1.81 × 10–3, respectively.
研究领域:
药学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Yueru Wang,Hansong Wang,Jiaxuan Chen,Bolun Mei,Yu Li,Tao Li,Baozeng Ren
In this research, the solubility of forchlorfenuron in 4 binary solvent systems {(methanol, ethanol, n-propanol and acetone) + water} was determined at certain experimental conditions (pressure of 101.3 kPa, temperature of 278.15 K-323.15 K) using laser dynamic monitoring method. Five thermodynamic models were applied to correlate and analyze the experimentally measured data. The modified Apelblat model has the lowest value of ARD (100 ARD = 2.046 %) indicates that it fits best. The apparent thermodynamic properties during the dissolution process of forchlorfenuron in the four mixed solvent systems were explored using Van't Hoff equation. The effect of solvent properties on the dissolution was explored by calculating Hansen solubility parameters. For further understanding the solubility behavior on the molecular scale, molecular electrostatic potential analysis and Hirshfeld surface analysis were conducted to visualize the molecular surface charge distribution and predict the contact behavior between forchlorfenuron and solvent. Finally, the influence of intermolecular interactions between solute and solvent on solubility behavior was explored using radial distribution function analysis based on molecular dynamics simulations. And the results show the stronger intermolecular force corresponds to the larger solubility.
研究领域:
化学工程
·
物理化学
·
分子生物学
✓ 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）