INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
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2025
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IF 8.5
Yang Wang,Huan Wang,Chuanyu Yan,Weitao Wang,Bingzheng Jia,Yiting Yao,Lan Chen,Qilu Hu,Zhimin Xue
To develop a green solvent for lignin dissolution, the most fundamental aspects of its mechanism must be elucidated. Understanding the thermodynamic behaviors is of significant importance for designing novel deep eutectic solvents (DESs) to dissolve lignin. Herein, the heat of dissolution of lignin in acidic, alkaline or neutral DESs was determined by high-precision solution microcalorimetry, and comprehensively investigated the effect of physicochemical properties of DESs on the heat of dissolution and solubility of lignin. The resulted observed that lignin dissolution in alkaline DESs was more vigorous exothermic than that in acidic and neutral DESs. The thermodynamic parameters for the dissolution of lignin in the DESs were calculated from the heat of dissolution and solubility. The positive free energy change indicated that the process of lignin dissolution was non-spontaneous and unfavorable thermodynamically. By analyzing the changes of enthalpy and entropy of lignin solution systematically, lignin dissolution in DESs was enthalpically favorable and controlled by the entropy term. Especially, the interaction entropy predominantly made the free energy change unfavorable for lignin dissolution. The achieved thermodynamic findings could serve as the basis to construct robust DESs for lignin biorefinery.
研究领域:
化学工程
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生物质科学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Jinbo Ouyang,Jian Chen,Haiqing Huang,Limin Zhou,Xin Huang
Solubility of 4-Methylumbelliferon in different pure solvents, including polar and apolar solvents, were firstly measured at varied temperatures under 0.1 MPa by a gravimetric method. Results showed that solubility in all solvents increase with rising of temperature, and 4-Methylumbelliferon is most soluble in acetone, followed by 1-butanol, isopropanol, 1-propanol, isobutanol , ethyl acetate , ethanol, methanol, methyl acetate , acetonitrile , butyl acetate and water. The experimental solubility data were correlated by several thermodynamic models, including modified Apelblat model, NRTL model and Wilson model. The accuracy of these models is determined by calculation of mean relative deviation ( MRD ). Moreover, dissolution thermodynamics i.e. dissolution enthalpy, dissolution Gibbs energy and dissolution entropy, were calculated by using Wilson equations.
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
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2024
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IF 2
Yanfei Sun,Yuan Gao,Ziping Yin,Zuoxin Liu,Xianxiong Chen,Yu Zhang,Jun Luo
For solid-state energetic materials, it might be able to exist in different crystal structures, which is well-known as polymorphism. Different polymorphs of the crystals exhibit different physiochemical properties, such as solubility, dissolution rate, morphology, etc. In this work, the solid–liquid phase equilibrium of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane form α (α-HMX) over various temperature ranges (298.15 to 358.15 K) was experimentally determined using the dynamic method in 12 pure solvents, including acetone, pyridine, acetic acid, 2-butanone, cyclopentanone, acetonitrile, methyl acetate, ethyl acetate, isopropyl acetate, ethyl acetoacetate, methyl propyl ketone, and dimethyl sulfoxide (DMSO), at atmospheric pressure. The experimental results indicate that the solubility of α-HMX increases with increasing temperature in all test solvents. The experimental solubility data were correlated with four thermodynamic models, which are the modified Apelblat equation, the λh equation, the Wilson model, and the NRTL model. In addition, the dissolution thermodynamic properties, such as the enthalpy, entropy, and Gibbs free energy change, were also calculated with the experimental data and NRTL model. All of these results lay the foundation for the study of preparation and phase transformation of different crystal forms of HMX and provide guidance for designing suitable crystallization methods in different solvents.
研究领域:
化学
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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2023
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IF 6
Jinqiu Fu,Fan Wang,Yuzhong Shi,Chiyi Wang,Jingjing Zhao,Yihang Hou,Wei Zhuang,Hanjie Ying,Pengpeng Yang,Keke Zhang
Glutathione (GSH) is a bioactive oligopeptide which was widely used in sports, pharmaceutical and food industry. This paper compared the properties of two crystalline forms of GSH (Form α and Form β) in thermodynamics and explored the transformation of corresponding polymorph. The solubility data of GSH were determined by using the dynamic method in binary mixed solvents (methanol + water, ethanol + water, isopropanol + water, ethylene glycol + water) at temperatures ranging from 278.15 to 313.15 K. The solubilities of the two forms both increased with the increasing of mole fraction of water and temperature. The modified Apelblat equation, the CNIBS/R-K model and the Jouyban-Acree model were used to correlate the experimental solubility. The mixing thermodynamic properties of GSH in the binary mixed solvents were calculated by Van’t Hoff equation. Form β was supposed to be the stable crystalline form based on the thermodynamics analysis, which corresponded to the solvent-mediated transformation from Form α to Form β.
研究领域:
药学
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化学
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生物化学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2018
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IF 4.513
Pengshuai Zhang,Rui Zhao,Chi Zhang,Yameng Wan,Tao Li,Baozeng Ren
The solubility of cyromazine in three binary solvent mixtures (acetic acid + water, propanoic acid + water, ethylene glycol + water) were measured by a gravimetric method from 278.15 K to 333.15 K under atmospheric pressure. The experimental results reveal that the mole fraction solubility of cyromazine increased with the increase of temperature in the three solvents. The Apelblat equation, the λh equation, the general single model ( GSM ) equation and the modified Jouyban-Acree model equation were all applied to correlate the experimental solubility of cyromazine well. Moreover, the dissolution thermodynamic properties: Δ sol H 0 (the apparent standard enthalpy change), Δ sol S 0 (the apparent standard entropy change), Δ sol G 0 (the apparent standard Gibbs energy change), ζ H (relative contribution of enthalpy) and ζ TS (relative contribution of entropy) of the dissolution of cyromazine in the selected solvents were calculated. The positive values of Δ sol H 0 , Δ sol G 0 , ζ H ≥ 0.5984 and ζ TS ≤ 0.4016 indicated that the dissolution of cyromazine in the three binary solvents was enthalpy-driving and endothermic process. The experimental solubility of cyromazine in this work can provide good guidance and fundamental data for the crystallization, purification and application of cyromazine.
研究领域:
化学工程
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药物化学
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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 THERMODYNAMICS
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2025
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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
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产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2021
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IF 3.178
Huimin Niu,Zidan Cao,Xiaoqing Yang,Jiao Sha,Yu Li,Tao Li,Baozeng Ren
The solubility of riluzole in ethanol, n-propanol, n-butanol, n-pentanol, acetone, n-propyl acetate, n-amyl acetate, isopropyl acetate, N, N-dimethylacetamide (DMAC), 2-methoxyethanol, 2-propoxyethanol and acetonitrile was determined by laser detection under the external conditions of 278.15–323.15 K and 0.1 MPa. The experimental results imply that the solubility of riluzole in selected solvents is positively correlated with the temperature. The measured data was correlated with five thermodynamic models, including modified Apelblat model, λ h model, NRTL model, UNIQUAC model, and Two-Suffix Margules model. And the best correlation was found in the modified Apelblat model. The solubility sequence of riluzole in selected solvents was analyzed by Hansen solubility parameter (HSP) which was calculated by using group contribution method. Meanwhile, the influence of solute–solvent interaction on the solubility of riluzole was investigated by using molecular dynamics simulation and solvent effect model (KAT-LSER model). Also, the dissolution thermodynamic properties of the dissolution process were computed and discussed via Van't hoff model. The results show that the solvent has a notable effect on the dissolution behavior of riluzole and this is an entropy-driven and endothermic process.
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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材料科学
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Renren Sun,Yueru Wang,Haixia He,Yameng Wan,Liyuan Li,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren
Solubility of melatonin in twelve mono-solvents including seven alcohols {methanol (MT), ethanol (ET), n -propanol ( n -PrA), n -butanol ( n -BT), i -butanol ( i -BT), n -pentanol ( n -PT) and n-hexanol ( n -HeA)} and five esters {methyl acetate (MeAC), ethyl acetate (EtAC), n -propyl acetate ( n -PrAC), n -butyl acetate ( n -BtAC) and n -pentyl acetate ( n -PtAC)} was determined by laser monitoring approach from 278.15 K to 323.15 K under 0.1 MPa. The experimental results indicate that the mole solubility of melatonin shows a positive relation with temperature variation. The solubility of melatonin in the twelve pure solvents at 298.15 K has order: MT (0.03570) > ET (0.02536) > n -PrA (0.01965) > n -BT (0.01524) > n -PT (0.01450) > i -BT (0.01267) > n -HeA (0.01136) > MeAC (0.008498) > EtAC (0.006587) > n -PrAC (0.004280) > n -BtAC (0.003410) > n -PtAC (0.02990). Moreover, the miscibility behavior of melatonin was further analyzed by the Hansen solubility parameter (HSP). The solvent effect of melatonin in tested pure solvents was investigated by using the KAT-LSER model. The four thermodynamic models including two-Suffix Margules, NRTL, NRTL-SAC and UNIQUAC models were applied to correlate the experimental solubility data of melatonin. Furthermore, the dissolution thermodynamic properties including the apparent standard dissolution enthalpy (Δ dis H o ), the apparent standard dissolution entropy (Δ dis S o ) and the apparent standard Gibbs energy change (Δ dis G o ) of melatonin in investigated solvents were calculated by van't Hoff equation.
研究领域:
药学
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物理化学
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热力学
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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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2021
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IF 6.165
Xiaofang Niu,Han Liu,Su Xue,Jinli Zhang,Wei Li
The solubility data of flonicamid (FA) in twelve mono-solvents (methanol (MA), ethanol (EA), n-propanol (NPA), isopropanol (IPA), n-butanol (NBA), isobutanol (IBA), ethyl acetate (EAC), butyl acetate (BAC), acetone (AT), acetonitrile (AN), tetrahydrofuran (THF), 1,4-dioxane (DX)) and a binary solvent of EA + EAC were experimentally measured by using a gravimetric method under atmospheric pressure. The tested temperature range for the studied solvents was from 283.15 K to 323.15 K except of 288.15–323.15 K for DX. Powder X-ray diffraction (PXRD) was applied to evaluate the crystal form of FA, and no solvate or new form formation were observed during the whole experiment. The experimental results show that the rising temperature leads to the increase of the FA solubility in all the studied mono and mixed solvents at the tested ranges. For mono-solvents, the solubility of FA at 293.15 K increases in the order: IBA (0.002641) < IPA (0.004243) < NPA (0.004361) < NBA (0.004750) < BAC (0.006844) < EA (0.006864) < EAC (0.01342) < MA (0.01394) < DX (0.01747) < AN (0.02455) < THF (0.03433) < AT (0.04645). For EA + EAC mixed solvents, the solubility of FA increases and then decreases with the rising mole fraction of EAC. That means addition of EAC to EA can alter the FA solubility. Density functional theory (DFT) calculations were performed to analyze the interactive energy between FA and the solvent molecules. Furthermore, the Apelblat equation, van’t Hoff equation, λh equation are applied to correlate the experimental solubility data of FA in mono and mixed solvent systems, while NRTL model and Wilson model are selected for mono-solvents, CNIBS/R-K model and Jouyban-Acree model for mixed solvents. Correlated results demonstrate that the Apelblat model provides the best regression. In addition, the dissolution thermodynamic properties of FA in chosen solvents are analyzed by the van’t Hoff equation. It suggests that the dissolution processes of FA are non-spontaneous, endothermic and entropy increase in these studied systems.
研究领域:
化学
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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
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