JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Guangyu Xu,Fanyuan Zhang,Zhenghui Li
Cinosulfuron was dissolved in a series of cosolvent mixtures, which involved five pure solvents as raw materials and formed four sets of mixed solvents according to their pairs by mixing methanol, ethanol, n-propanol, and N,N-dimethyl formamide (DMF) in water. Taking 278.15 K as the starting temperature and referring to the principle of the isothermal static state, the temperature is gradually increased at 5 K intervals until it reaches 323.15 K. Under normal pressure (101.1 kPa), when the mole fraction of the solute did not change, the value obtained by HPLC was the equilibrium solubility of cinosulfuron. From the point of view of temperature, the influence on the solute cannot be ignored. The amount of cinosulfuron dissolved from a low value to a high value with the temperature from low to high. In addition, the difference was that the water content of the mixed solvent was repulsive to the dissolution of the solute. When the water content was from low to high, the mole fraction of cinosulfuron was from high to low. In any temperature environment, the same proportion of water was added to the four organic solvents. Compared with other solvents, the mixture of DMF and water had an absolute dissolution advantage. Besides, the Jouyban–Acree model, van’t Hoff–Jouyban–Acree model, and Apelblat–Jouyban–Acree model were used to correlate the solubility of cinosulfuron. The largest relative average deviation and root-mean-square deviation were 1.01 × 10–2 and 1.78 × 10–4 based on the correlation results, respectively. The acquisition of solubility helps in obtaining solubility parameters, which is a measure of intermolecular forces. Solubility is required in the fields of recrystallization and fractional crystallization in the chemical industry, as well as the synthesis and separation of compounds.
研究领域:
化学工程
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物理化学
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药学
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材料科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2020
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IF 2.369
Guang Yang,Jianqiang Zhang,Suhua Yu,Chunjuan Huang,Xin Song,Renjie Xu
Water as an auxiliary solvent is added to various alcohol solvents (methanol, ethanol, ethylene glycol (EG)) and N,N-dimethylformamide (DMF) to form a variety of liquid mixtures, which are divided into different types according to different proportions. Starting from pure water, 0.1 mass fraction of organic solvents is added at a time, until the ratio of organic solvent is 1. The above-mentioned liquid mixtures are used as solvents to dissolve rimsulfuron at 278.15–323.15 K under 101.1 kPa by means of the isothermal static technique. Considering that there are many factors that change the experimental results, this experiment mainly selected temperature and water content, two factors, as the main independent variables. From the point of view of temperature, it changes from a low value to a high value, so it is obvious that the solute mole fraction also follows its footsteps. Unlike the temperature, as the organic solvent is continuously diluted by water, the solute solubility changes in the opposite direction to the water content. By controlling the variable method to ensure that the above two variables remain unchanged, DMF has the best dispersion ability for all of the selected solvents to dissolve rimsulfuron. The dissolution strength of the selected solvents at 323.15 K obeyed the following ascending sequence: EG (3.192 × 10–5) < ethanol (8.497 × 10–5) < methanol (9.849 × 10–5) < DMF (2.622 × 10–4). We employed Jouyban–Acree, van’t Hoff–Jouyban–Acree, and a combination of the Apelblat–Jouyban–Acree model to calculate solubility values of rimsulfuron. Results of relative average deviation (RAD) and root-mean-square deviation (RMSD) from the van’t Hoff–Jouyban–Acree model were 2.11% and 1.50 × 10–6, respectively. For drugs with poor water solubility and dissolution rate, measuring their solubility and understanding their dissolution properties can effectively help solve the problem of nonwetting and nondiffusion.
研究领域:
药学
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化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2020
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IF 2.369
Renjie Xu,Chunjuan Huang,Haixia Zhang
Diflufenican equilibrium solubilities when dissolved in a series of cosolvent mixtures of (ethanol + water), (ethylene glycol, EG + water), (propylene glycol, PG + water), and (N,N-dimethyl formamide, DMF + water) were determined and analyzed by the isothermal saturation method from 278.15 to 323.15 K at an ambient pressure of 101.2 kPa. Four pure organic solvents including ethanol, EG, PG, and DMF showed great dissolving capacity in various aqueous cosolvency systems and their solubility (in mole fraction) order was as follows: DMF (2.983 × 10–3, 323.15 K) > PG (2.454 × 10–4, 323.15 K) > ethanol (1.129 × 10–4, 323.15 K) > EG (7.490 × 10–5, 323.15 K) > water (1.042 × 10–6, 323.15 K). Among many factors, temperature and solvent water content were the two variables that had the greatest impact on diflufenican solubility. Taking temperature as an example, the monotonicity of the drug mole fraction curve was in step with the changing trend of the temperature. On the contrary, the monotonicity of the dissolved amount was in an antagonistic relationship with the trend of the water content of the solvent. It was found that the maximum solubility (2.983 × 10–3, 323.15 K) was observed in the DMF + water system. X-ray powder diffraction (XPRD) was used to characterize the diflufenican crystal samples to eliminate the possibility of chemical reaction and formation of solvates when diflufenican is mixed with various solvents. Thermodynamic mathematical models (Jouyban–Acree model, Van’t Hoff–Jouyban–Acree model, and the modified Apelblat–Jouyban–Acree model) were used to analyze and correlate the equilibrium diflufenican solubilities in the four cosolvent mixtures. The largest RAD and RMSD obtained from the three cosolvency models were 2.83 × 10–2 and 1.15 × 10–5 based on the correlation results, respectively. All models provided a good description of the solubility behaviors of diflufenican and the Jouyban–Acree model gave the best fitting results. The entire data obtained in this work are helpful for purification and recrystallization processes.
研究领域:
药学
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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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2022
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IF 3.119
Renjie Xu,Ganbing Yao
The equilibrium solubility of 8-isoquinolinamine in methanol, ethanol, n-propanol, isopropanol, N,N-dimethylformamide (DMF), acetonitrile, acetone, propylene glycol (PG), ethylene glycol (EG), and water, and aqueous mixtures of methanol/ethanol/n-propanol/isopropanol plus water was experimentally measured by the isothermal saturation method at 278.15–323.15 K under 101.2 kPa. The mole fractions of 8-isoquinolinamine in monosolvents were obtained to be maximum in neat DMF. For the four binary mixed solvent systems, the amount of 8-isoquinolinamine dissolved in n-propanol + water is more than that in the other three systems. The mole fractions of 8-isoquinolinamine in pure solvents were correlated using the Apelblat model, van’t Hoff model, and Wilson model, and the calculated value of the Apelblat model was the closest to the experimental value. The Jouyban–Acree model, modified Apelblat–Jouyban–Acree model, and van’t Hoff–Jouyban–Acree model were applied to calculate the solubility of 8-isoquinolinamine in the four solvent mixtures. The feedback obtained by comparing the experimental data with the calculated data is that the calculated data from the Jouyban–Acree model was relatively close to the experimental results. Solvent effects as a powerful tool can be used to estimate interactions at the molecular level, and the results showed that solvent–solvent intermolecular interactions contribute to dissolution. van’t Hoff plots are adopted as a method to show the relationship between ln(x) and 1/T.
研究领域:
化学
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药物科学
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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
Yanyan Zhou,Jiaxin Wu,Ali Farajtabar,Jian Wang,Hongkun Zhao
Investigation upon the solubility of monobenzone in aqueous co-solvent mixtures of isopropanol, n -propanol, ethylene glycol (EG) and ethanol was performed via a saturation shake-flask technique at temperatures from 283.15 K to 328.15 K under pressure of p = 101.2 kPa. Experimental solubility magnitude presented positive dependence upon the mass fraction of each co-solvent and temperature. The greatest solubility value on the mole fraction scale was observed in the neat co-solvents. The equilibrated solids with corresponding co-solvent mixtures were characterized through an X -ray power diffraction (XRD) technique, demonstrating the absence of polymorphic transformation or solvate formation. The Jouyban-Acree model was adopted to mathematically describe the monobenzone solubility data. The maximum magnitudes of RAD and RMSD were 3.17 × 10 −2 and 7.64 × 10 −4 , respectively. The local mole fractions of isopropanol ( n -propanol, EG or ethanol) and water adjacent monobenzone were quantitatively studied by the Inverse Kirkwood–Buff integrals method. The parameters of preferential solvation for the isopropanol ( n -propanol, EG or ethanol) were positive in the isopropanol ( n -propanol, EG or ethanol) mixtures in intermediate and alcohol-rich compositions, indicating that monobenzone was preferentially solvated by the isopropanol ( n -propanol, EG or ethanol). Monobenzone mainly acted as a Lewis acid which interacted with proton-acceptor functional group of the alcohols. Furthermore, the analysis of linear solvation energy relationships was made with a suitable combination of the solvent polarity descriptors to reveal the nature of intermolecular interactions bringing about the solubility variation in the co-solvent mixtures.
研究领域:
化学工程
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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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2023
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IF 2.6
Renjie Xu,Jianhong Gu
The experimental solubility of 2-bromo-5-hydroxypyrazine dissolved in 10 mono-solvents (methanol, ethanol, isopropanol, N,N-dimethylformamide (DMF), n-propanol, acetonitrile, acetone, ethylene glycol (EG), propylene glycol (PG), water) and cosolvent mixtures of methanol + water, ethanol + water, isopropanol + water, and DMF + water was determined by the isothermal saturation method between 278.15 and 323.15 K at 101.2 kPa. The largest solubility was observed in DMF + 2-bromo-5-hydroxypyrazine for mono-solvent systems and in DMF + water for mixed solvent systems. The Jouyban–Acree model (J–A), van’t Hoff–Jouyban–Acree model (V–J–A), and Apelblat–Jouyban–Acree model (A–J–A) were utilized to correlate the 2-bromo-5-hydroxypyrazine solubility in mixtures, and the Apelblat model, van’t Hoff model, λh model, and Jouyban model were used to correlate the 2-bromo-5-hydroxypyrazine solubility in 10 mono-solvents. The preferential solvation of 2-bromo-5-hydroxypyrazine in mixed solvents was researched by calculation of δx1,3. This study presents insights into modulating the 2-bromo-5-hydroxypyrazine crystallization process and in understanding equilibrium behaviors in different solvents.
研究领域:
化学工程
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药物化学
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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 THERMODYNAMICS
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2022
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IF 3.269
Jian Yang,Jiangtao Wu
This work contributes to the experimental measurements and modelling of the surface tension for the medium- to long-chained hydrocarbon mixtures involved in the Fischer-Tropsch process under the high-temperature conditions. For this purpose, the experimental surface tension measurements for the four investigated binary mixtures of n -Hexadecane with n -Dodecane, 2,2,4,4,6,8,8-Heptamethylnonane, n -Octacosane and Squalane were performed by pendant drop method at temperatures up to 573.15 K covering the mass fractions of w n -Hexadecane = (0.25, 0.50 and 0.75). The combined expanded uncertainties of temperature, mole fraction and surface tension with a level of confidence of 0.95 ( k = 2) are estimated to be 20 mK, within 0.6% and less than 2.2% over the entire temperature, respectively. On the basis of the surface tension correlations of pure substances in our previous study, the experimental surface tension data of the four investigated binary mixtures were correlated with the three-parameter Jouyban − Acree model and two-parameter Fu-Li-Wang (FLW) model. However, the experimental results show increasing negative deviations from Jouyban − Acree model with maximum values up to −2.66% and increasing positive deviations from FLW model with maximum values up to 9.93% in the high temperature zone. Therefore, we proposed a new model for correlating the surface tension of multicomponent mixtures with excellent reproducibility. The relative deviations of the experimental data from the present model are distributed evenly on both sides of the zero line and the relative absolute deviations are within 0.6%.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2024
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IF 3.7
Zhenguang Liu,Zexiang Ding,Yifeng Cao,Baojian Liu,Qiwei Yang,Zhiguo Zhang,Qilong Ren,Zongbi Bao
The equilibrium solubility of Rebaudioside A (Reb A) Form II in binary mixtures of methanol/ethanol and ethyl acetate was quantitatively determined within the temperature range of 283.15 to 328.15 K at ambient pressure. The experimental findings indicate a positive correlation between the solubility of Reb A (Form II) and both the temperature and the methanol/ethanol content in the solvent system. To describe the solubility data, six distinct models were employed: the modified Apelblat equation, the λh model, the CNIBS/R-K model, the van't Hoff-Jouyban-Acree (VJA) model, the Apelblat-Jouyban-Acree (AJA) model, and the Non-Random Two-Liquid (NRTL) model. The CNIBS/R-K model exhibited the most precise fit for solubility in methanol+ethyl acetate mixtures, reflected by an Average Relative Deviation (ARD) of 0.0011 and a Root Mean Square Deviation (RMSD) of 0.0000012. Conversely, for ethanol+ethyl acetate mixtures, the modified Apelblat equation provided a superior correlation (ARD=0.0014, RMSD=0.0000004). Furthermore, thermodynamic parameters associated with the dissolution of Reb A (Form II), including enthalpy, entropy, and the Gibbs energy change, were inferred from the data. The findings underscore that the dissolution process is predominantly endothermic across the solvent systems examined. Notably, the entropy changes appear to have a significant influence on the Gibbs free energy associated with the dissolution of Reb A (Form II), suggesting that entropic factors may play a pivotal role in the studied systems.
研究领域:
化学工程
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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 AND ENGINEERING DATA
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2022
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IF 3.119
Fang Zhang,Fuwei Pan,Hairong Wang
The study mainly reported the equilibrated solubilities of nisoldipine in aqueous solutions of n-propanol/acetonitrile + water and non-aqueous solutions of ethyl acetate + ethanol/isopropanol by dint of experimentation and model correlations. Solubility was experimented via the shake-flask method under 101.2 kPa from 278.15 to 318.15 K. The maximum of nisoldipine solubility (in mole fraction unit) was found in neat n-propanol/acetonitrile/ethyl acetate at 318.15 K, and the minimum was found in neat water/isopropanol/ethanol. The total and three-dimensional Hansen solubility parameters were employed herein to explain the solubility behavior of nisoldipine. Modeling solubility through mixture response surface, Jouyban–Acree, and Jouyban–Acree–van’t Hoff models resulted in relative average deviations of <10.3%. Quantitative research upon preferential solvation was carried out by applying the approach of inverse Kirkwood–Buff integrals for the four solution systems considered in the present study and two aqueous solutions of ethanol/isopropanol reported in the literature. The local fractions of n-propanol/acetonitrile/ethanol/isopropanol for the four aqueous solutions as well as ethyl acetate for non-aqueous solution of ethyl acetate + isopropanol were greater than that of bulk ones in n-propanol/acetonitrile/ethanol/isopropanol/ethyl acetate-rich and middle composition proportions, demonstrating that the solvation of nisoldipine was preferred by cosolvents (n-propanol/acetonitrile/ethanol/isopropanol/ethyl acetate). It is able to speculate that nisoldipine displays Lewis acid behavior in these regions with the cosolvent molecules in aqueous solution systems and with the ethyl acetate molecules or isopropanol in the ethyl acetate + isopropanol solution system.
研究领域:
药学
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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 THERMODYNAMICS
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2019
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IF 2.29
Yuxin Bao,Ali Farajtabar,Min Zheng,Hongkun Zhao
Solubilities of 5-nitrofurazone (form γ ) in aqueous co-solvents mixtures of isopropanol, N -methyl pyrrolidone (NMP), ethanol and dimethyl sulfoxide (DMSO) were experimentally investigated via the saturation shake-flask technique at temperatures from 278.15 K to 323.15 K under ambient pressure of p = 101.2 kPa. The solubility of 5-nitrofurazone increased to a maximum value with 100% mass fractions of NMP and DMSO in aqueous solutions of NMP and DMSO, while with 80% mass fractions of isopropanol and ethanol in aqueous solutions of isopropanol and ethanol. The solids equilibrated with liquor were characterized by X-ray power diffraction, indicating that no solvate formation or polymorphic transformation occurred. The Jouyban-Acree model was accepted to correlate the obtained solubility. The acquired highest relative average deviation and root-mean-square deviation values were, respectively, 5.62 × 10 −2 and 11.18 × 10 −4 . Quantitative values for local mole fractions of NMP (ethanol, DMSO, DMF or isopropanol) and water nearby 5-nitrofurazone were obtained by the method of Inverse Kirkwood–Buff integrals. The parameters of preferential solvation were positive for isopropanol/ethanol in the isopropanol/ethanol mixtures in intermediate compositions, and for NMP/DMF/DMSO in the NMP/DMF/DMSO mixtures in intermediate and NMP/DMF/DMSO-rich compositions, which indicated that 5-nitrofurazone was preferentially solvated by the co-solvents. Linear solvation energy relationships were used to model the solvent effect through the analysis of correlations between solubility data and solvent polarity quantified by suitable descriptors.
研究领域:
药学
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化学
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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
Yao Tong,Hongsheng Li,Shangru Zhai,Kai Wang,Qingda An
The equilibrium solubility of saccharin in binary solvent mixtures of methanol + acetonitrile, ethanol + acetonitrile, and isopropanol + acetonitrile was determined by using a gravimetric method within the temperature range from 293.15 K to 323.15 K at atmospheric pressure. Intriguingly, the solubility exhibits a maximum value at around 0.5 mol fraction of alcohols in all the solvent systems regardless of temperature. The cooperation effect between the solute-solvent interaction and solvent-solvent interaction was revealed by the molecular simulation study to give the explanation for the dissolving ability of saccharin in solvent mixtures. Moreover, the experimental solubility data was correlated by the Jouyban-Acree model, van’t Hoff-Jouyban-Acree model and Apelblat-Jouyban-Acree model, and the Jouyban-Acree model provides the best fitting performance. Furthermore, the dissolution thermodynamic properties of apparent standard dissolution enthalpy, Gibbs free energy and entropy were computed, and the results indicate that the dissolution process of saccharin is non-spontaneous, endothermic and entropy-driven.
研究领域:
物理化学
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计算化学
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2019
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IF 2.298
Yuli Shi,Haojian Zhang,Xiaomin Hong,Xiaodong Wang
Four solvents (ethanol, isopropanol, ethylene glycol (EG), and N,N-dimethylformamide (DMF)) that can be mixed with water in any ratio were selected to determine the dissolution performance of 7-amino-4-methylcoumarin by the classical shake-flask method. The measured temperature range began at 278.15 K and ended at 303.15 K, and the pressure environment was controlled at standard atmospheric pressure (101.1 kPa). Results reveal that with the addition of organic solvents, the solubilization effect of 7-amino-4-methylcoumarin was very significant and the larger the amount of addition, the more obvious was the effect of solubilization. Not only that, the temperature change had a non-negligible effect on the dispersion of 7-amino-4-methylcoumarin; the temperature increased monotonically, and the better was the dissolution. When the external conditions were kept constant, the addition of DMF made the solubilization effect of 7-amino-4-methylcoumarin most obvious among all organic solvents used. This study involved three models, including the Jouyban–Acree model and its two variants (van’t Hoff–Jouyban–Acree model and Apelblat–Jouyban–Acree model), which were used to correlate the solubility data of 7-amino-4-methylcoumarin in aqueous cosolvent mixtures. The relative average deviation (RAD) and root-mean-square deviation (RMSD) reaches to 3.47 × 10–2 and 1.79 × 10–3 rooting in the van’t Hoff–Jouyban–Acree model. The relevant parameters obtained through model calculation and experimental means are essential for product synthesis, separation, and purification processes.
研究领域:
药物化学
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物理化学
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制药工程
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）