JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2016
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IF 1.835
Jianfeng Hao,Wenge Yang,Hongjie Li,Shimin Fan,Wangdan Zhao,Yonghong Hu
We focus on the solubility of 4-methylsulfonylacetophenone. A gravimetric method was taken to measure the solubility of 4-methylsulfonylacetophenone in n-hexane, ethyl acetate, methanol, ethanol, n-propyl alcohol, n-butyl alcohol, ethylene glycol, cyclohexane, isobutyl alcohol, and (ethyl acetate + n-hexane) binary solvent mixtures from 278.15 K to 328.15 K under atmospheric pressure. Its corresponding (solid + liquid) equilibrium results will provide essential support for further theoretical studies. The solubility of 4-methylsulfonylacetophenone in nine pure solvents were correlated with λh and Apelblat models, while 4-methylsulfonylacetophenone in (ethyl acetate + n-hexane) binary solvent mixtures were correlated with the Apelblat and CNIBS/R–K models. The Apelblat model was proven to be the best-fit model for correlating the solubility of both pure solvents and binary solvents mixtures from the analysis of the STATISTIC.
研究领域:
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 AND ENGINEERING DATA
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2025
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IF 2.1
Yajun Li,Aoxiang Xu,Jili Zheng,Xianhe Deng,Can Hu,Jun Zhu,Kui Wu
Diludine and its derivatives are important precursors widely employed in the design and synthesis of dihydropyridine calcium channel blocker (CCB) drugs. The solid–liquid-phase equilibrium data and dissolution properties of diludine can provide fundamental thermodynamic data for the synthesis, separation, and further study of CCBs in the industry as well as the academic arena. The solubility of diludine in 16 pure solvents, including eight alcohols, three ketones, three esters, toluene, and acetonitrile from 272.15 to 323.65 K under atmospheric pressure, was measured using the gravimetric method. The solid–liquid equilibrium curve of diludine indicated an increasing trend with an increase in the temperature. The solvent polarity is a critical factor influencing the solubility behavior, but it is not the only one. Four thermodynamic models (i.e., the modified Apelblat model, λh model, NRTL model, and Wilson model) were used to correlate the solubility data. The Wilson model showed the most satisfactory agreement. Furthermore, the dissolution thermodynamic properties (ΔdisS, ΔdisH, and ΔdisG) of diludine in selected solvents were estimated on the basis of thermodynamic relations and the regressed Wilson model.
研究领域:
药物化学
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化学热力学
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药物合成
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物理化学
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分离科学
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产品关联
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
Xiaoli Wu,Shui Wang,Xinyi Lü,Yixin Qu
In this paper, the solubility of methanesulfonamide (MSAM) in selected 13 pure solvents including 9 alcohols (methanol, ethanol, n-propanol, iso-propanol, n-butanol, sec-butanol, iso-butanol, n-pentanol, and iso-pentanol) and 4 esters (ethyl acetate, propyl acetate, iso-propyl acetate, and methyl propionate) at atmospheric pressure and temperatures from 283.15 to 323.15 K was determined. The solubility as a function of temperature was regressed using modified Apelblat, Van’t Hoff, λh, Wilson, and nonrandom two-liquid (NRTL) models. Based on the experimental and the simulation results, the thermodynamic mixing properties of the solutions, mixing Gibbs energy, enthalpy, and entropy were evaluated.
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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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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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
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IF 2.694
Zhi Wang,Liang Yao,Ting Wang,Zilong Cui,Jingling Ye,Yonghong Hu
In this study, the data on solid–liquid equilibrium of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline were studied by the gravimetric method. The solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline was measured in 10 pure solvents (ethyl acetate, tetrahydrofuran, acetonitrile, dichloromethane, acetone, methanol, acetylacetone, n-propanol, n-butanol, and water) and three binary solvent mixtures (water + tetrahydrofuran, acetone + n-butanol, and ethyl acetate + n-propanol) in the temperature range of 278.15 to 323.15 K under atmospheric pressure. The experimental results show that the solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline in the abovementioned solvents increases with the increase of temperature. Among the 10 pure solvents, ethyl acetate has the highest solubility. The improved Apelblat model, Buchowski–Ksiazaczak λh model, Redlich–Kister (CNIBS/R-K) model, and Jouyban–Acree model are used for nonlinear fitting of experimental data, and the KAT-LSER model is also used to study the relationship between the solubility of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline in pure solvents and the interaction between solvent and solute molecules. The physical and chemical information of 4-[2-(N-methylcarbamyl)-4-pyridyloxy]aniline provided in this report may help its extraction/separation, recrystallization, purification, and formulation development.
研究领域:
物理化学
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热力学
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药学
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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 AND ENGINEERING DATA
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2019
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IF 2.298
Zhichao Zhang,Yixin Qu,Manman Li,Shui Wang,Jidong Wang
In this work, the solubility of dimethyl terephthalate (DMT) in alcohols (methanol, ethanol, n-propanol, i-propanol, n-butanol, and i-butanol), esters (ethyl acetate, i-propyl acetate, n-propyl acetate, n-butyl acetate, n-amyl acetate, and methyl propionate), ketones (acetone, methyl ethyl ketone, and cyclohexanone), acetonitrile, and chloroform was experimentally determined. The solubility of DMT in these solvents follows the order: chloroform > esters and ketones > acetonitrile > alcohols and increases with increasing temperature. The solubility of DMT as a function of temperature has been regressed in terms of three semiempirical models (modified Apelblat, λh, and three-parameter Van’t Hoff) and two activity coefficient models (Wilson and nonrandom two-liquid), which gave a maximum relative average deviation of 2.32% and a maximum root-mean-square deviation of 31.63 × 10–5. Better fittings were obtained with the activity coefficient models. In addition, the mixing properties (Gibbs energy, enthalpy, entropy, as well as activity coefficients and reduced excess enthalpy at infinitesimal concentration) were evaluated using the Wilson model.
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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DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2016
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IF 1.846
Yemin Yu,Tao Li,Yonghong Hu,Wenge Yang,Yuhao zhang,Renlun Deng,Min Jiang
Research on relevant solid–liquid equilibrium of drug Norfloxacin (NFLX) in different solvents is necessary for an elementary study of industrial implantation. In this work, the solid–liquid equilibrium of NFLX in ethanol, 1-butanol, isopropanol, acetone, acetonitrile , ethyl acetate , N-hexane, N,N-dimethylformamide single pure solvent and in (N,N-dimethylformamide + ethyl acetate) binary solvent mixtures were probed under atmosphere pressure at desired temperatures from 278.15 K to 328.15 K. The Gibbs energy , enthalpy, and entropy of solution were obtained from these solubility data. The modified Apelblat model, the Buchowski–Ksiazaczak λh model, Redich-Kister (CNIBS/R-K) model, Jouyban-Acree model, ideal model and the Van't Hoff analysis were applied to depict and forecast the diversification tendency of solubility. The satisfactory simulation results were obtained. Moreover, the thermodynamic functions for NFLX dissolution from calculation, using the van't Hoff and Gibbs equations, imply that in each studied solvent and in binary solvent mixtures, the process of NFLX dissolution is endothermic. Based on the above analysis, N,N-dimethylformamide is checked as the best solvent and ethyl acetate can be used as an effective anti-solvent in the crystallization process of NFLX.
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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溶解度研究
✓ 已验证
产品关联
DOI
高影响因子
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