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
AAPS PHARMSCITECH
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2018
·Vol. 19
·期 5
·2288-2300
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IF 2.666
Hu Beibei,Sun Wei,Yang Baixue,Li Heran,Zhou Liuchenzi,Li Sanming
Solvents, accounting the majority of the organogel system, have a tremendous impact on the characteristics of gels. To date, there is a large variety of organogel systems; relatively few have been investigated in the field of structure-solvent correlation. Here, a series of solvent parameters were applied to explore the role of solvent effect on network forming and gel property, intending to build the connection between the precise solvent parameter and gel property. Among the solvent parameters, Kamlet–Taft Parameters and Hansen solubility parameters can distinguish specific types of intermolecular interactions, which could correlate solvent parameter with the gel property. From an analysis of the morphologies obtained from POM and SEM, the gelator structure has an impact on its self-assembly. For possible conformations, the gelators were investigated through XRD. The investigation of solvent-property relationship will provide a theoretical basis for controllable drug delivery implants.
研究领域:
材料科学
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药物递送
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化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2022
·
IF 6.633
Guangxin Tian,Ying Luo,Boxuan Lou,Jingjiao Sui,Xiaolan Qin,Yuhui Shen,Xueyan Zhu,Jie Lu
Resmetirom (MGL-3196) can form masses of solvates with a variety of solvents. In this study, a series of solvates, including those reported in patents and newly discovered solvates, were prepared by experimental screening. Hansen solubility parameters (HSPs) were used to investigate the formation rules of MGL-3196 solvates, and the results showed that the formation of MGL-3196 solvates was most related to the parameter Δ δ t . When the Δ δ t value between MGL-3196 and solvent was less than 14.23 MP0.5 a, MGL-3196 tended to form solvate with an accuracy of 84.09%. The precise crystal structures of six solvates and one solvent-free form (form A) were acquired by single crystal X-ray diffraction (SCXRD). After analyzing the structures of obtained solvates in-depth from the aspects of conformation, dimeric synthon, molecular packing, porosity and isostructuralism, the six solvates were classified into alcohol solvates (group 2), ester solvates (group 3) and other types of solvates (group 1). Generally, these three groups of solvates had completely different crystal structures. The solvates in group 1 and group 3 were channelized and isostructural in which solvents could be substituted without great influence on the structure, while in the alcohol solvates (group 2) solvents were fixed by strong hydrogen bonds to be a part of the crystal structure. Moreover, when solvates were desolvated, two metastable solvent-free forms (i.e., B and C) were crystallized and then transformed to form A through a structural rearrangement. The possible mechanisms for the phase transformation during different desolvation processes were finally proposed. All results shall provide an understanding and inspiration on the screening and production of polymorphic and pseudopolymorphic forms of MGL-3196 for the pharmaceutical industry.
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
CHEMICAL ENGINEERING SCIENCE
·
2024
·
IF 4.1
Hui Wang,Hongtu Zhao,Wenbo Wu,Shifan Xu,Na Wang,Ting Wang,Xin Huang,Lina Zhou,Ying Bao,Hongxun Hao
The solubility performance of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane has been investigated by the combination of experimental measurement, solvent parameter analysis, and molecular simulation methods. The solubility in 10 pure solvents at 293.15 K to 343.15 K was determined. It was found that the solubility in nine solvents increased with temperature, except for isoamyl propionate. However, it has the largest solubility in isoamyl propionate (4.36 × 10 −2 ∼ 5.39 × 10 −2 ). Additionally, a correlation analysis was performed using four equations, which showed that the NRTL equation provided the best fit (overall average relative deviation = 3.74 %, overall coefficient of determination = 0.991). Moreover, the solvent effect was analyzed by Hansen solubility parameters, predicting good solubility in solvents with R a(V) ≤ 12.47 MPa 0.5 or Δ δ t ≤ 7.77 MPa 0.5 , indicating weak polarity of solvent and weak solvent–solvent intermolecular hydrogen bonds enhance dissolution. Furthermore, molecular electrostatic potential surface and radial distribution function analyses provided that weak hydrogen bonding C-H···O promotes dissolution.
研究领域:
化学
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材料科学
✓ 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
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2025
·
IF 2.2
Zhengda Zhou,Yuchen Yue,Siyu Wang,Tianxia Guo,Zihang Xu,Chunsong Liu,Yun Gao,Yanan Zhou
In this study, the static method was employed to investigate the solubility of potassium benzoate in ten pure solvents, including methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, formamide, N , N -dimethylformamide, and N , N -dimethylacetamide, within the temperature range from 282.95 to 317.95 K at atmospheric pressure. The influence of temperature and solvent type on the solubility of potassium benzoate was analyzed. The experimental results revealed that the solubility of potassium benzoate increased with the rising of temperature in all the solvents studied. In addition, the experimental solubility data of potassium benzoate was fitted using the modified Apelblat equation and the λh equation. The calculated data showed that the modified Apelblat equation gave the better results compared to the λh equation. Furthermore, the Hansen solubility parameters and dipole moments were used to elucidate the solubilization behavior of potassium benzoate in various solvents. Finally, the dissolution thermodynamic properties of potassium benzoate including the Gibbs free energy, enthalpy and entropy were calculated based on the experimental solubility data and the van't Hoff equation.
研究领域:
物理化学
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化学热力学
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溶液化学
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药物化学
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材料科学
✓ 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）