JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2019
·
IF 2.298
Zhiying Wu,Weiling Li,Ping Yu,Xiaoyu Fan,Hua Sun,Hua Zhao,Yue Zhang
The solubility of marbofloxacin in 12 pure solvents (methanol, ethanol, isopropanol, n-propanol, n-butanol, tert-amyl alcohol, acetonitrile, ethyl acetate, acetone, toluene, tetrahydrofuran, and 1,4-dioxane) at T = 283.15 to 328.15 K and P = 101.3 kPa was measured by a dynamic laser monitoring method. Results of these experiments demonstrate that the solubility of marbofloxacin in those 12 pure solvents increased with the increase of temperature. The experimental results showed that the solubility of marbofloxacin in the pure solvents decreased in the order of tetrahydrofuran > acetone > ethyl acetate > methanol ≈ acetonitrile (before 305.30 K) or > methanol ≈ acetonitrile > ethyl acetate (behind 305.30 K) > 1,4-dioxane > n-butanol > n-propanol > ethanol > tert-amyl alcohol > isopropanol > toluene. The Apelblat model, λh model, and nonrandom two-liquid (NRTL) model were used to correlate with the experimental solubility data. Compared with the λh model and NRTL model, the Apelblat model has a better correlation with the experimental values. The experimental solubility data and the correlation model in this study can be helpful for the related scientific research and scale-up production.
研究领域:
药学
·
化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2018
·
IF 2.631
Bao Tao,Xiuqing Li,Mengqi Yan,Weiping Luo
In this study, the solubility of dibenzothiophene (DBT) in N,N-dimethylformamide, 2-(2-butoxyethoxy)ethanol, n -propanol, n -octane, diethylene glycol, decahydronaphthalene, sulfolane, dimethyl sulfoxide and acetone, were measured by using the method of dynamic laser at atmospheric pressure. The experimental temperature ranged from 282.75 K to 341.15 K. The results show that within the temperature range studied, the solubility of DBT increased with increasing temperature. The experimental data were correlated by the Apelblat model, λh model and the modified non-random two liquid (NRTL) activity coefficient model, and the calculated solubility agree satisfactorily with the measured results. The result of Akaike Information Criterion ( AIC ) analysis showed that the Apelblat model was the best model to correlate the solubility of DBT in diethylene glycol, n -octane, sulfolane and decahydronaphthalene, the λh model was the best model to correlate the solubility of DBT in 2-(2-butoxyethoxy)ethanol and the modified NRTL model was the best model to correlate the solubility of DBT in N,N-dimethylformamide, acetone, dimethyl sulfoxide and n -propanol. Furthermore, the thermodynamic functions including dissolution enthalpy, entropy and Gibbs energy were obtained from the solubility data by using the van’t Hoff equation.
研究领域:
化学工程
·
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
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
·
药物科学
✓ 已验证
DOI
高影响因子
Russian Journal of Physical Chemistry A
·
2025
·Vol. 99
·期 7
·1487-1493
·
IF 0.8
Lv Hao,Wen-hao Mai,Ya-yuan Zheng,Huai-ming Du,Bo Xing
Ammonium dihydrogen phosphate (MAP) is a highly efficient compound fertilizer and industrial raw material, yet commercial industrial-grade MAP often contains a substantial amount of impurities and presents issues with particle size distribution and shape. These factors make it unsuitable for use as battery-grade MAP, necessitating the study of MAP’s crystallization in H 2 O–Ethylene Glycol (EG) binary systems to identify potential solutions. This paper explores the thermodynamic process of MAP crystallization in these systems. It reports the results of a comprehensive study on the effects of H 2 O–EG binary system proportions on MAP’s thermodynamics. This research employs a range of established models, including the Apelblat model, Van’t Hoff model, and Redlich–Kister model, to correlate the experimental data and determine the thermodynamic parameters associated with MAP’s crystallization process. Furthermore, the Mersmann equation and Barata equation are utilized to calculate the solid-liquid surface tension (γ) and the crystal surface entropy factor ( f ) of MAP in the systems. The thermodynamic experimental results of this paper provide a preliminary research foundation for the crystallization kinetics of MAP. The findings indicate that the dissolution of MAP is an endothermic and non-spontaneous process, primarily driven by enthalpy changes. The Apelblat model appears to offer a superior description of MAP’s solubility. The findings of this study are of significant importance to designers engaged in the industrial crystallization process of MAP. They provide valuable information for the optimization and improvement of the production process of MAP, thereby enhancing its quality and efficiency.
研究领域:
化学工程
·
材料科学
·
热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
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
·
材料科学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2022
·
IF 3.119
Yanjuan Peng,Ziteng Wang,Wenhao Jiao,Xinxin Cheng,Jingjing Yang,Yonghong Hu,Li Mi
This article deals with the saturated solubility and solvation behavior of 2-bromo-9-fluorenone in 10 industrial common solvents and three binary mixed solvents by means of experimental and mathematical correlations. Solubility experiments were investigated using the static equilibrium method combined with high-performance liquid chromatography (HPLC) from 278.15 to 323.15 K at atmospheric pressure. The results showed that the maximum and minimum solubility of 2-bromo-9-fluorenone was 0.0526 (mole fraction) in 1,4-dioxane at 323.15 K and 0.0002 (mole fraction) in methanol at 278.15 K, respectively, and the solubility increased with the increase in temperature in all solvents. Furthermore, the solubility data of 2-bromo-9-fluorenone was analyzed using the Apelblat model, the Buchowski–Ksiazaczak λh model in pure solvents, CNIBS/R-K model, and the Jouyban–Acree model in binary solvent mixtures. By error comparison, the Apelblat model and the CNIBS/R-K model can better predict the solubility of 2-bromo-9-fluorenone. In addition, the solvation behavior was illustrated by the KAT-LSER model in pure solvents, and the result shows that the cohesive energy density in the solution is the main factor affecting 2-bromo-9-fluorenone. Therefore, the solubility data is very important for optimizing the extraction process and recrystallizing 2-bromo-9-fluorenone to obtain a higher yield in industry production.
研究领域:
化学工程
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2019
·
IF 4.561
Yanmin Shen,Wenju Liu,Zehua Bao
The solubility values of Doxycycline Hyclate (DH) in water + methanol (or +ethanol and n-propanol) mixture solvents were measured and correlated from 276.95 K to 323.75 K. Experiment results indicated that solubility data in four pure solvents followed this order: methanol> ethanol≈water>n-propanol, and solubility data increased with increasing temperature in all selected solvents. In mixture solvents, the solubility data of Doxycycline Hyclate reached a minimum at x c = 0.75 in water( x c ) + methanol(1- x c ), a maximum at x c = 0.75 in water(x c ) + ethanol(1- x c ) and a maximum at x c = 0.8 in water( x c ) + n-propanol(1- x c ). Moreover, Experimental solubility data was well-correlated with the modified Apelblat model, the Apelblat-Jouyban Acree model and Van't Hoff-Jouyban Acree model, respectively. Correlation coefficient values and relative average deviation values showed these models were very consistent with the experimental values. Furthermore, thermodynamic properties of Doxycycline Hyclate in dissolution process were calculated and discussed from the experimental solubility and parameters of modified Apelblat model.
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
·
2021
·
IF 2.694
Huan Ye,Ying Yu,Sile Shi,Chi Cai,Haoran Liu,Weiping Luo
In this study, the solid–liquid equilibrium (SLE) data of 3-methyl-2-nitrobenzoic acid (3-M-2-NBA), 3-methyl-4-nitrobenzoic acid (3-M-4-NBA), and 5-methyl-2-nitrobenzoic acid (5-M-2-NBA) in n-butanol, iso-butanol, tert-butanol, and sec-butanol were determined using the method of dynamic laser at atmospheric pressure. The experimental SLE data indicate that within the temperature range studied (290.15–348.95 K), the solubilities of 3-M-2-NBA, 3-M-4-NBA, and 5-M-2-NBA in the above four solvents are proportional to the temperature. The molar fraction of solubility of the same solute in different solvents from low to high is as follows: iso-butanol < n-butanol< sec-butanol < tert-butanol. The molar fraction of solubility of the three solutes in the same solvent from low to high is as follows: 3-M-4-NBA < 3-M-2-NBA<5-M-2-NBA. The experimental data were correlated using the Apelblat model, λh model, and NRTL activity coefficient model, and the calculated solubilities agree satisfactorily with the measured results. The best model for every system was selected using the result of Akaike information criterion analysis.
研究领域:
物理化学
·
化工热力学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2016
·
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
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2020
·
IF 2.369
Yanmin Shen,Wenju Liu,Paifeng Shi,Zehua Bao
In this work, solubility of exo-3,6-epoxy-1,2,3,6-tetrahydrophthalic anhydride (ETA) was measured and discussed in acetone + ethanol, methyl acetate + ethanol, 1,4-dioxane + ethanol, and ethyl acetate + ethanol mixture solvents in a temperature range from 278.15 to 323.15 K by a gravimetric method under 0.1 MPa. Experimental results indicated that solubility increased with temperature increasing and declined with the mass fraction increasing of ethanol in four kinds of mixture solvents. The solvent effect and Hansen solubility parameter were adopted to discuss the solubility behavior of ETA in selected solvents. Modeling correlation solubility data about ETA indicated that the Jouyban–Acree–Apelblat model (J–A–A) was more suitable than the Jouyban–Acree–Van’t Hoff model (J–A–V) and Ma and Sun model in mixture solvents. Processing of the dilution crystallization in acetone + ethanol system was chosen to separate and purify ETA on the basis of the solubility and solvent characteristics.
研究领域:
化学工程
·
物理化学
✓ 已验证
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2025
·
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
·
化学热力学
·
药物合成
·
物理化学
·
分离科学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2023
·
IF 2.6
Han Yue,Yuxiang Liu,Yidong Gu,Xiwei Hu,Jiaming Zhu,Qunsheng Li
The solubility of trans-3-hydroxycinnamic acid in pure solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, methyl acetate, ethyl acetate, and n-propyl acetate) and (ethanol + ethyl acetate) cosolvent mixtures was measured by the gravimetric method from 293.15 to 333.15 K in normal pressure. The experimental results show that the solubility of 3-HCA(E) in alcohol solvents is greater than in ester solvents, which conforms to “like dissolves like”. On this basis, the experimental result was correlated with semiempirical models (the modified Apelblat, van’t Hoff, λh, Jouyban–Acree–van’t Hoff equation, and combined model) and activity coefficient models (Wilson, NRTL, and UNIQUAC equation). The modified Apelblat model has the best correlation of the experimental data, with an ARD of less than 0.5% for pure solvents and cosolvent mixtures. The solvent effect was calculated by the KAT-LSER equation, showing that the hydrogen bond alkalinity of solvents–solutes (β) and the solvent self-association (δH) significantly influence the solubility of 3-HCA(E), accounting for 32.46 and 55.02%, respectively. Finally, the thermodynamic parameters (ΔHmix, ΔSmix, ΔGmix,%ξH, and %ξTS) were calculated. Negative values of both ΔHmix and ΔGmix indicate that the mixing process of 3-HCA(E) is exothermic and spontaneous. The Gibbs energy of the mixing process is jointly contributed by enthalpy and entropy.
研究领域:
物理化学
·
热力学
·
溶解度研究
·
药学
✓ 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）