JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2022
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IF 3.119
Yueru Wang,Yidan Wu,Huimin Li,Yu Li,Tao Li,Baozeng Ren
In this work, the solubility of forchlorfenuron [N-(2-chloro-4-pyridinyl)-N′-phenylurea (CPPU)] in 12 selected pure solvents (n-pentanol, n-butanol, n-propanol, ethanol, methanol, ethyl acetate, n-propyl acetate, n-butyl acetate, i-propyl acetate, i-butyl acetate, i-amyl acetate, and acetone) was determined under the conditions of 0.1 MPa and 278.15–323.15 K using the laser detection method. The results indicate that the solubility of CPPU in the selected solvents is proportional to temperature. Five models (Two-Suffix Margules, NRTL, λh, Universal Quasi-Chemical, and the modified Apelblat) were selected to fit the solubility data of CPPU in pure solvents. By comparison, it is found that the modified Apelblat model has a better fitting effect. The solubility rules of CPPU in different solvents were analyzed using Hansen solubility parameters and polarity. The solvent effect of CPPU solubility in different solvents studied was discussed using the KAT-LSER model. The above studies can supply some primary data for the crystallization process of CPPU.
研究领域:
化学工程
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材料科学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
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IF 6.633
Renjie Xu,Ganbing Yao
The equilibrium solubility of thenalidine in four solvent mixtures (ethanol + water, n -propanol + water, isopropanol + water, and N,N -dimethylformamide (DMF) + water) was studied using the isothermal saturation method at temperatures ranging from 278.15 to 323.15 K under 101.2 kPa. For the mixed systems, the increase in temperature was positively correlated with an increase in solute dissolution. Besides, the water content in the solvent was also a variable that cannot be ignored in the dissolution results. The solubility data in mixed solvents were correlated and calculated by Jouyban-Acree model (J-A), van’t Hoff-Jouyban-Acree model (V-J-A) and Modified Apelblat-Jouyban-Acree model (A-J-A). The largest values of the relative average deviation ( RAD ) and the root-mean-square deviation ( RMSD ) were 4.75 × 10 −2 and 0.79 × 10 −4 , respectively. These values were obtained upon using n -propanol + water and DMF + water, respectively. The Hansen solubility parameter was effective for exploring the dissolution behavior of thenalidine in different solvents considering the interaction between solvent and solute molecules. Furthermore, the solvent effect related to thenalidine dissolution was evaluated through the KAT-LSER model, which indicated that the solute–solvent molecule interactions were critical. Finally, the derivation of the preferential solvation parameters ( δx 1,3 ) of thenalidine was achieved by the method of inverse Kirkwood–Buff integrals. For ethanol/ n -propanol/isopropanol + water, the thenalidine was preferentially dissolved in ethanol/ n -propanol/isopropanol within intervals of 1 > x 1 > 0.24, 1 > x 1 > 0.19 and 1 > x 1 > 0.13, respectively. In contrast, thenalidine dissolved preferentially in water in other intervals. However, for DMF + water, | δx 1,3 | was less than 1 × 10 −2 , thus, the preferential solvation theory was not applicable for this system.
研究领域:
药物化学
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物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Zibo Huang,Jiao Sha,Yingge Chang,Zidan Cao,Xiaoran Hu,Yu Li,Tao Li,Baozeng Ren
Ipriflavone is a drug widely used in clinical treatment and prevention of osteoporosis, and it also has a certain protective effect on the nervous system. In this work, the laser dynamic method was used to measure the solubility data of IP in three binary solvents under normal pressure (temperature range: 278.15 K to 323.15 K). The results show that as both the mass fraction of positive solvents (NMP, DMF, DMAC) in the binary mixed solvents and the temperature increase, the solubility of IP increases. In addition, the Hansen solubility parameter (HSP) was used to analyze the order of solubility. The results indicated that the selected solubility parameters (Δ δ d , Δ δ p , Δ δ h , Δ δ t and Δ δ ) could explain the solubility trend well. Furthermore, the modified Apelblat equation, λH equation, NRTL model and UNIQUAC model were used to correlate the solubility data in binary mixed solvents. By calculating the deviation between the experimental data and the fitting data, it shows that the selected models have a good correlation with the solubility data of IP. Finally, the modified van’t Hoff equation was used to calculate the apparent thermodynamic properties of IP during the dissolution process . The results show that the dissolution process is always endothermic and entropy driven.
研究领域:
药物化学
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物理化学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2016
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IF 2.196
Dandan Gao,Dongdong Li,Wu Li
Solubility of RbCl(cr) and CsCl(cr) in pure water were determined at subzero temperatures. The solubility of RbCl(cr) and CsCl(cr) decreased with temperature increment. Specific heat capacity of RbCl(aq) and CsCl(aq) solutions were determined at 298.15 K and concentration to near saturation. The specific heat capacity of RbCl(aq) and CsCl(aq) solutions decreased with concentration increment and for the same molality the specific heat capacity of CsCl(aq) is smaller than that of RbCl(aq). A temperature dependent thermodynamic model based on the Pitzer-Simonson-Clegg activity coefficient equations was used to represent the activity, thermal and solid-liquid equilibria properties of RbCl + H 2 O and CsCl + H 2 O systems. The obtained models can reproduce and predict the thermodynamic properties and phase diagram of the two binary systems well for the temperature range from 200 K to 370 K. The present models have an advantage especially at subzero temperatures due to the utilization of low temperature solubility experimental data in parameterization.
研究领域:
物理化学
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热力学
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DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2020
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IF 2.888
Jiao Sha,Xiaoqing Yang,Xiaoran Hu,Zibo Huang,Zidan Cao,Yameng Wan,Renren Sun,Gaoliang Jiang,Haixia He,Yu Li,Tao Li,Baozeng Ren
The equilibrium solubility and thermodynamic properties of benflumetol in methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol, n-heptanol, n-octanol, methyl acetate, ethyl acetate, n-propyl acetate, n-butyl acetate and n-pentyl acetate were reported. Solubility determinations were performed through the laser monitoring method at T = (278.15–323.15) K and p = 101.3 kPa. It is found that the mole fraction solubility of benflumetol increases apparently with the augmented experimental temperature. In addition, the solubility of benflumetol in all ester solvents is greater than that in alcohol solvents. The maximum mole fraction solubility of benflumetol is obtained in n-pentyl acetate (4.061 × 10 −2 , T = 323.15 K), and the minimum mole fraction solubility of benflumetol is obtained in methanol (1.341 × 10 −5 , T = 278.15 K). The Hansen solubility parameter for benflumetol as well as selected solvents was summarized to analyse the probabilities of miscibility between solute and solvents. The analysis consequence shows that the miscibility of benflumetol with selected solvents is caused by a combination of factors. All recorded solubility of benflumetol were regressed by λh model, modified Apleblat model, two-Suffix Margules model, NRTL model and UNIQUAC model. By comparison, it can be found that the average ARD and 10 4 RMSD of the modified Apelblat model and NRTL model are smaller than the other three models, indicating that these two moedls are more suitable for correlating the solubility data. In addition, the apparent thermodynamic properties of benflumetol in all neat solvents were calculated and investigated by the Van't Hoff equation. The results illustrated that the dissolution process of benflumetol is an entropy-driven endothermic process.
研究领域:
药物化学
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物理化学
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DOI
高影响因子
JOURNAL OF SOLUTION CHEMISTRY
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2023
·Vol. 52
·期 9
·1033-1047
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IF 1.2
Li Ke,Li Renjiang,Duan Xiuzhi,Deng Dongshun
Emission of NH 3 or CO 2 containing tail gases will aggravate environmental problems of global climate warming, fog, and haze. Developing efficient absorbent for them is highly desirable. In present work, new type V pyrazole (Py)/glycerol (Gly) DESs with Py/Gly molar ratios of 1:1 and 1:2 were prepared. Their densities and viscosities with temperature were measured. The solubilities of NH 3 or CO 2 in two DESs were determined, with the near atmospheric solubilities of NH 3 and CO 2 up to 8.7052 mol·kg −1 and 0.0395 mol·kg −1 for Py/Gly DESs (1:1), respectively. Henry’s constant and the dissolution Gibbs free energy, enthalpy, and entropy changes of gas dissolution were obtained by correlating the experimental data. What’s more, Py/Gly DESs (1:1) presents potential ability to preferentially separate NH 3 from the tail gas containing NH 3 and CO 2 due to its ideal selectivity of NH 3 /CO 2 as high as 189.
研究领域:
化学工程
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环境科学
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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
Xin Yin,Jing Wang,Shufeng Shen
The water-lean absorbent of dimethyl sulfoxide (DMSO)/2-(butylamino)ethanol (BAE)/H2O has recently been proposed for energy-efficient CO2 capture. The CO2/N2O analogy method can provide important fundamental data for its kinetic study. In this work, the physical solubility of N2O and CO2 in DMSO was measured in a static equilibrium cell at temperatures of (293.15–333.15) K. Solubility of N2O in BAE and the BAE/DMSO binary blends with 22.6, 34.9, and 61.8 mass % BAE was also determined. The effect of the water content on N2O solubility in the water-lean ternary blends with 61.8 mass % BAE was also discussed. The ratios of solubility of CO2 to N2O in polar solvents (i.e., DMSO and water) were found to be very close at temperatures of 323–333 K. Experimental solubility data and the ones calculated from the recommended correlation models match well with each other, with average absolute relative deviations within 0.9%.
研究领域:
化学工程
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环境科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
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IF 2.1
Xiangyu Sun,Dongmei Zhang,Yixiao Yang,Xia Jiang,Yimin Zhu,Xiaoyun Sun,Guan Wang
The molar fraction solubility of Nifuratel in 12 monosolvents, including water, methanol, ethanol, isopropanol, acetonitrile, tetrahydrofuran, ethyl acetate, N,N-dimethylformamide, dimethyl sulfoxide, acetic acid, acetone, and dichloromethane, was measured using the gravimetric method from 293.15 to 333.15 K under 101.3 kPa. In all selected solvents, solubility increases with temperature throughout the experimental temperature range. Dimethyl sulfoxide exhibits the highest solubility, with a value 1000 times greater than that of water, which exhibits the lowest solubility. Five thermodynamic models (the modified Apelblat model, Yaws model, λh model, Wilson model, and NRTL model) were selected to correlate the solubility data. All models demonstrate excellent fitting performance, with the empirical models showing particularly superior results. The calculated Hansen Solubility Parameter results suggest that, in most solvents, dispersion forces play a dominant role in the mixing process, except for water, where hydrogen bonding is the primary factor. Additionally, the thermodynamic mixing properties were incorporated into the Wilson model. The calculated results suggest that the mixing process is spontaneous and predominantly entropy-driven.
研究领域:
药学
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物理化学
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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
Hui Guo,Xiaoqin Shi,Shufeng Shen
Non-aqueous mixtures of monoethanolamine (MEA) with glycol ethers as low viscosity absorbents have potential advantages for CO 2 capture. In this work, physical solubility of N 2 O and CO 2 in glycol ethers (2-methoxyethanol and 2-ethoxyethanol) and their blends with MEA was measured and correlated at temperatures ranging from (293.15 to 333.15) K. Physical solubility of CO 2 in the blends was also estimated by N 2 O/CO 2 analogy method. A mathematic model based on the reaction mechanism was proposed to interpret the vapour-liquid equilibrium data for the systems of CO 2 /MEA/glycol ether solution. Results show that glycol ethers have greater ability to dissolve CO 2 than glycols and water. The apparent chemical equilibrium constant was obtained and correlated as a function of temperature by non-linear regression. The proposed model could reasonably fit the experimental data with an average absolute deviation within 10%. The heat of absorption of CO 2 in MEA/glycol ether systems was also calculated.
研究领域:
化学工程
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环境科学
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物理化学
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能源技术
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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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2020
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IF 2.888
Zidan Cao,Ruke Zhang,Xiaoran Hu,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
The solubility of oxaprozin in thirteen organic solvents (methanol (MeOH), ethanol (EtOH), n-propanol (n-PrOH), n-butanol (n-BuOH), n-pentanol (n-PeOH), methyl acetate (MeAC), ethyl acetate (EtAC), n-propyl acetate (n-PrAC), n-butyl acetate (n-BuAC), n-amyl acetate (n-AmAC), N,N-dimethylacetamide (DMAC), N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO)) was determined using a laser monitoring method at atmospheric pressure in this work. The measured temperature range for all selected solvents is 278.15 K to 323.15 K except DMSO 293.15 K to 323.15 K. Through the entire studied temperature range, the results turned out that oxaprozin solubility in selected solvents has a positive correlation with temperature variation. Four mathematical models were employed to correlate the solubility data including two empirical models (modified Apelblat model, λh model) and two activity coefficient models (UNIQUAC model, NRTL model), with the modified Apelblat model giving the best regression. Solubility order of oxaprozin in thirteen solvents was analysed by using the Hansen solubility parameter (HSP) and the solvent effect (solvent interaction) was investigated through correlating oxaprozin solubility in selected solvents based on KAT-LSER model. Moreover, according to van’t Hoff equation, thermodynamic properties including apparent standard molar enthalpy change (Δ sol H ° ), apparent standard molar Gibbs energy change (Δ sol G° ) and apparent standard molar entropy change (Δ sol S ) of the dissolution process of oxaprozin were also calculated and discussed.
研究领域:
药学
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物理化学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
·
IF 6.633
Pengshuai Zhang,Haiyan Luo,Lan Cui,Jixiu Deng,Shiyu Xie,Danfeng Liu,Shuqi Wang,Xiaoying Si,Zichao Wang,Yameng Wan,En Zhang,Xing Li,Lu Zhang
Solid-liquid equilibrium solubility of artemisinin (ART) Form I in twelve mono-solvents namely N, N-dimethylformamide (DMF), oxolane (THF), n -propanol (NPA), 4-methylpentan-2-one (MIBK), ethyl formate (EF), butyl acetate (BAC), 2-ethoxyethanol (EGEE), 1,4-Dioxane, 2-methoxyethanol (EGME), 2-propoxyethanol (EGPE), propyl acetate (NPAC) and 2-butoxyethanol (EGBE) from 283.15 K to 323.15 K were determined by a laser dynamic method under 0.1 MPa. The minimum solubility of ART (Form I) was found in NPA at 283.15 K (0.004541), the maximum mole fraction solubility of ART (Form I) was observed as 0.2523 in DMF at 323.15 K. At the temperature of 298.15 K, the experimental mole fraction solubility order of ART Form I in the tested solvents was DMF (0.1559) > 1,4-Dioxane (0.09117) > THF (0.08301) > MIBK (0.05054) > EF (0.04902) > NPAC (0.03860) > BAC (0.03658) > EGME (0.02031) > EGEE (0.01859) > EGPE (0.01817) > EGBE (0.01689) > NPA (0.007185). The solubility behavior was computationally correlated by Margules model, Wilson model, NRTL model, NRTL-SAC model, Buchowski-Ksiazczak λh model and UNIQUAC model, the total RMSD was no>0.025 in the selected models. With the help of Hansen solubility parameters (HSPs) analysis, molecular similarities of ART (Form I) in twelve mono-solvents were investigated. Besides, Hirschfeld surface analysis (HSs) was considered to evaluate the intermolecular interaction of artemisinin. Moreover, thermodynamic properties including Δ mix H , Δ mix G , Δ mix S , lnγ 1 , l n γ 1 ∞ of ART (Form I) in the selected solvents were estimated. All the negative Δ mix G and positive Δ mix S values indicated that the mixing process were spontaneous and entropy-increasing.
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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2022
·
IF 3.269
Huimin Li,Yueru Wang,Yidan Wu,Yu Li,Tao Li,Baozeng Ren
The solubility of 2-naphthoxyacetic acid in methanol, ethanol, n -propanol, i-propanol, i-butanol, n -pentanol, methyl acetate, ethyl acetate, n -propyl acetate, i-propyl acetate, acetonitrile, and acetone was determined with the gravimetric method under the barometric pressure in the temperature range of 278.15 K to 323.15 K. The experimental results indicate that the solubility of 2-naphthoxyacetic acid in the twelve solvents was positively related to temperature over the whole range of temperature studied. Six mathematical models were used to fit the experimental results, including modified Apelblat equation, UNIQUAC model, λh equation, NRTL model, Two-Suffix Margules model and Jouyban model. The best correlation results were shown using the modified Apelblat model. The Hansen Solubility Parameter (HSP) was used to discuss the order of solubility of 2- naphthoxyacetic acid in the studied solvents. In addition, the thermodynamic properties during the dissolution of 2-naphthoxyacetic acid were analyzed and discussed according to the Van't Hoff equation.
研究领域:
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
危险品化学品经营许可证（带存储）