Journal of Chemical Thermodynamics最新文献_第2页

Solubility and dissolution thermodynamic properties of potassium benzoate in pure solvents 苯甲酸钾在纯溶剂中的溶解度和溶解热力学性质

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-29 DOI: 10.1016/j.jct.2025.107569

Zhengda Zhou , Yuchen Yue , Siyu Wang , Tianxia Guo , Zihang Xu , Chunsong Liu , Yun Gao , Yanan Zhou

{"title":"Solubility and dissolution thermodynamic properties of potassium benzoate in pure solvents","authors":"Zhengda Zhou , Yuchen Yue , Siyu Wang , Tianxia Guo , Zihang Xu , Chunsong Liu , Yun Gao , Yanan Zhou","doi":"10.1016/j.jct.2025.107569","DOIUrl":"10.1016/j.jct.2025.107569","url":null,"abstract":"<div><div>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, <em>N</em>,<em>N</em>-dimethylformamide, and <em>N</em>,<em>N</em>-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.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107569"},"PeriodicalIF":2.2,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Measurement and molecular simulation of the solubility properties of cyclododecanone in binary solvents 环十二酮在二元溶剂中溶解度的测定和分子模拟

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-21 DOI: 10.1016/j.jct.2025.107565

Zhouxuan Zang, Jianhua Zhou, Ningke Pang, Xin Fang, Yong Xiang, Wencai Bai, Yi Yu, Li Xu, Guoji Liu

{"title":"Measurement and molecular simulation of the solubility properties of cyclododecanone in binary solvents","authors":"Zhouxuan Zang, Jianhua Zhou, Ningke Pang, Xin Fang, Yong Xiang, Wencai Bai, Yi Yu, Li Xu, Guoji Liu","doi":"10.1016/j.jct.2025.107565","DOIUrl":"10.1016/j.jct.2025.107565","url":null,"abstract":"<div><div>In our work, the solubility of cyclododecanone (CDON) in four binary solvent systems (ethanol + ethyl acetate, ethanol + acetone, ethanol + toluene and ethanol +1,2-dichloroethane) was experimentally investigated using the isothermal saturation method under 101.3 kPa over a temperature range of 278.15–313.15 K. The results demonstrate that the solubility of (CDON) increases with rising temperature. The dissolution behavior of CDON was elucidated using the Hansen solubility parameters. The experimental data were correlated and analyzed using the λh equation, modified Apelblat equation, van't Hoff equation, Yaws model, Jouyban-Acree model, Sun model. The values of RD and RMSD indicate that the selected model exhibits well fitted with the solubility data in the binary solvent systems. The thermodynamic properties (Δ<sub>sol</sub>H<sup>0</sup>, Δ<sub>sol</sub>S<sup>0</sup>, Δ<sub>sol</sub>G<sup>0</sup>, %ξ<sub>H</sub> and %ξ<sub>TS</sub>) of the system were discussed using the van't Hoff equation. The experimental results indicate that the dissolution process of CDON was entropy-driven and endothermic. The solvation free energy changes of CDON in a binary solution system were investigated through molecular dynamics methods. Furthermore, the relationship was elucidated between the mixed solvents and the solubility. In summary, this research will provide strong guidance for the improvement of CDON production processes.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107565"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Excess properties, intermolecular structure, and CO2 absorption performance of n-propanol/isopropanol and 3-diethylaminopropylamine binary mixed system 正丙醇/异丙醇与3-二乙基氨基丙胺二元混合体系的过量性能、分子间结构及CO2吸收性能

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-21 DOI: 10.1016/j.jct.2025.107567

Yuchang Wang, Jiaqi Zang, Rui Cao, Wenjie Zhai, Mengchao Feng, Rongrong Li, Kai Ma, Jianbin Zhang

{"title":"Excess properties, intermolecular structure, and CO2 absorption performance of n-propanol/isopropanol and 3-diethylaminopropylamine binary mixed system","authors":"Yuchang Wang, Jiaqi Zang, Rui Cao, Wenjie Zhai, Mengchao Feng, Rongrong Li, Kai Ma, Jianbin Zhang","doi":"10.1016/j.jct.2025.107567","DOIUrl":"10.1016/j.jct.2025.107567","url":null,"abstract":"<div><div>In this work, the density (<em>ρ</em>) and viscosity (<em>η</em>) values were measured experimentally for the n-propanol (NPA) /isopropanol (IPA) (1) + 3-diethylaminopropylamine (DEAPA) Abd et al. (2020) (2) binary mixed system at <em>T</em> = 298.15–318.15 K and <em>P</em> = 100.5 kPa. To further study the physical and chemical properties of the binary mixed system, their excess molar volume (<em>V</em><sub><em>m</em></sub><sup><em>E</em></sup>), viscosity deviation (<em>Δη</em>), and excess Gibbs free energy (<em>ΔG</em><sup><em>⁎E</em></sup>) were calculated, through which there is an interaction between 3-diethylaminopropylamine and n-propanol/isopropanol molecules. To validate the reliability of the basic data, several semi-empirical models were used to predict the experimental densities and viscosities, among which the Jouyban - Acree model (<em>J</em>-A) and the nonlinear least squares method for fitting the density data of the binary mixed system to the composition and temperature, the McAllister four-body viscosity model was used to fit the viscosity data to the composition of binary mixed systems, and the calculated results of <em>ΔG</em><sup><em>⁎E</em></sup>, <em>Δη</em> and <em>V</em><sub><em>m</em></sub><sup><em>E</em></sup> were fitted using the Redlich-Kister (R - K) equations. In addition, the presence of intermolecular hydrogen bond (IHB) structure of the form as -OH···NH<sub>2</sub>- in the system was demonstrated by spectroscopic characterizations including Raman, ultraviolet (UV) and nuclear magnetic resonance hydrogen spectroscopy (<sup>1</sup>H NMR), and the existence of IHBs among the binary mixed system was further verified based on computational chemical theory. Finally, the CO<sub>2</sub> uptake studies were conducted to compare with the monoamine and alcohol-amine mixed solutions to provide a new way for CO<sub>2</sub> capture.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107567"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Solubility behavior for aqueous polyethylene glycol monododecyl ether systems up to 30 MPa: measurement and correlation 高达30兆帕的水聚乙二醇单十二烷基醚系统的溶解度行为：测量和相关

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-20 DOI: 10.1016/j.jct.2025.107566

Alessandro A.L. Araújo , Hugo A. Dantas Medeiros , Dival de Brito Guerra-Neto , Anderson A. Jesus , Eduardo L. Barros Neto , Osvaldo Chiavone-Filho

{"title":"Solubility behavior for aqueous polyethylene glycol monododecyl ether systems up to 30 MPa: measurement and correlation","authors":"Alessandro A.L. Araújo , Hugo A. Dantas Medeiros , Dival de Brito Guerra-Neto , Anderson A. Jesus , Eduardo L. Barros Neto , Osvaldo Chiavone-Filho","doi":"10.1016/j.jct.2025.107566","DOIUrl":"10.1016/j.jct.2025.107566","url":null,"abstract":"<div><div>Nonionic surfactant aqueous solutions exhibit phase separation into two distinct liquid micellar phases: a dilute phase with a low surfactant concentration and a surfactant-rich phase, known as coacervate. The application of these surfactants in solute extraction processes from aqueous media has been increasing, highlighting the importance of understanding their solubility behavior. This work reports cloud point data of a systematic series of binary aqueous mixtures of polyethylene glycol monododecyl ethers, ranging the degree of ethoxylation (6, 7, 8, 9, and 10). The cloud points were detected in a high-pressure apparatus by monitoring the turbidity appearance and disappearance of the mixtures as the temperature changed at a constant rate of 0.1 K/min, under constant pressures up to 30 MPa (4 isobarics). The miscibility behavior of the studied systems was positively affected by both the degree of ethoxylation and the applied pressure. The Flory-Huggins (FH) equation was applied to correlate the solubility curves, allowing the generation of pseudo-experimental tie lines across the observed temperature range. These tie lines were further correlated using the nonrandom two-liquid (NRTL) model with a linear temperature dependence for the interaction parameters. The Flory-Huggins and NRTL models showed agreement within the bounds of experimental uncertainty, with root-mean-square deviations (RMSD) of 0.5 K for temperature and 0.1 % for composition, respectively. Feasible process applications of these models, including enhanced oil recovery through chemical flooding, are indicated.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107566"},"PeriodicalIF":2.2,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144889393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solubility study and molecular simulation of (S)- and (R,S)-dropropizine in seven single solvents (S)-和（R，S）-丙哌嗪在七种单一溶剂中的溶解度研究及分子模拟

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Journal of Chemical Thermodynamics Pub Date : 2025-08-12 DOI: 10.1016/j.jct.2025.107564

Zhiruo Li , Yue Xu , Yini Wang , Yinxin Yang , Ruoxi Huang , Linxu Dong , Haikuan Yuan , Lijuan Zhang , Xijian Liu , Yifeng Zhang , Jie Lu

{"title":"Solubility study and molecular simulation of (S)- and (R,S)-dropropizine in seven single solvents","authors":"Zhiruo Li , Yue Xu , Yini Wang , Yinxin Yang , Ruoxi Huang , Linxu Dong , Haikuan Yuan , Lijuan Zhang , Xijian Liu , Yifeng Zhang , Jie Lu","doi":"10.1016/j.jct.2025.107564","DOIUrl":"10.1016/j.jct.2025.107564","url":null,"abstract":"<div><div>The solubility of (<em>S</em>)- and (<em>R</em>,<em>S</em>)-dropropizine in seven single solvents at 283.15–323.15 K was investigated by the static method, and the relevance of the experimental solubility data was evaluated through three thermodynamic models (<em>λh</em>, Apelblat and Yaws formulas). All thermodynamic models had a good fit and <em>ARD</em>% values were all less than 3 %. The solubility of (<em>S</em>)- and (<em>R</em>,<em>S</em>)-dropropizine in the chosen solvents increased as the temperature rose. Then the solvent effect on solubility was elucidated by the KAT-LSER model. Furthermore, the solvation free energy of solutes in the selected solvents was simulated to investigate the solute-solvent interactions. In addition, the crystal structure of (<em>S</em>)- and (<em>R</em>,<em>S</em>)-dropropizine was predicted using the PXRD patterns. The unit cells of (<em>S</em>)- and (<em>R</em>,<em>S</em>)-dropropizine belonged to the monoclinic and triclinic systems, respectively. The analysis of intermolecular interactions was conducted using Hirshfeld surface analysis. Ultimately, the solubility isotherm ternary phase diagram in ethanol further identified that (<em>R</em>,<em>S</em>)-dropropizine was a racemic compound. This finding of this study will offer theoretical support to the pharmaceutical industry for better understanding the crystallization resolution of this chiral system.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107564"},"PeriodicalIF":2.2,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic analysis of nitric oxide absorption in deep eutectic solvents comprising 1,1,3,3-tetramethylguanidine 含1,1,3,3-四甲基胍的深共晶溶剂中一氧化氮吸收的热力学分析

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Journal of Chemical Thermodynamics Pub Date : 2025-08-09 DOI: 10.1016/j.jct.2025.107563

Wentao Zheng , Jialing Chen , Yujiao Jia , Nengqi Sun , Xiankun Wu

{"title":"Thermodynamic analysis of nitric oxide absorption in deep eutectic solvents comprising 1,1,3,3-tetramethylguanidine","authors":"Wentao Zheng , Jialing Chen , Yujiao Jia , Nengqi Sun , Xiankun Wu","doi":"10.1016/j.jct.2025.107563","DOIUrl":"10.1016/j.jct.2025.107563","url":null,"abstract":"<div><div>Four deep eutectic solvents (DESs) based on 1,1,3,3-tetramethylguanidine (TMG) and N-heterocycles (succinimide, 2-pyrrolidinone, 2-oxazolidone, <em>N</em>-methylurea) were prepared and assessed for NO capture. At 313.2 K and 1 bar, the viscosities of TMG/succinimide (TMG-Succ) and TMG/2-pyrrolidinone (TMG-Pyrr) were measured as 49.23 mPa·s and 2.85 mPa·s, respectively, while their corresponding nitric oxide (NO) uptake capacities reached 1.62 Mol·kg<sup>−1</sup> and 1.10 Mol·kg<sup>−1</sup> under identical conditions. Spectroscopic analysis confirmed chemisorption in TMG-Succ <em>versus</em> physical dissolution in TMG-Pyrr. Thermodynamic fits yielded the absorption enthalpy ΔH = −16.94 kJ·Mol<sup>−1</sup> for TMG-Succ and − 70.1 kJ·Mol<sup>−1</sup> for TMG-Pyrr DES. In addition, the absorption capacities of both DESs remained almost unchanged during the 10 cycles of absorption-desorption experiments, highlighting their low-viscosity, high-capacity, and energy-efficient reversible NO capture performance</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107563"},"PeriodicalIF":2.2,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144830074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solubility measurement and thermodynamic modeling of 2,3,4-trimethoxybenzoic acid in 12 solvents across a temperature range of 278.15 K–318.15 K 2,3,4-三甲氧基苯甲酸在278.15 K - 318.15 K 12种溶剂中的溶解度测量和热力学建模

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Journal of Chemical Thermodynamics Pub Date : 2025-08-07 DOI: 10.1016/j.jct.2025.107562

Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu

{"title":"Solubility measurement and thermodynamic modeling of 2,3,4-trimethoxybenzoic acid in 12 solvents across a temperature range of 278.15 K–318.15 K","authors":"Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu","doi":"10.1016/j.jct.2025.107562","DOIUrl":"10.1016/j.jct.2025.107562","url":null,"abstract":"<div><div>The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (<em>α</em>) and temperature (1/<em>T</em>) dominate TMBA's solubility, while hydrogen bond acceptance (<em>β</em>) exhibits inhibition. In addition, the calculated thermodynamic parameters include Δ<sub>sol</sub><em>G</em>° (3.0994–17.8991 kJ mol<sup>−1</sup>), Δ<sub>sol</sub><em>H</em>° (15.6814–28.5220 kJ mol<sup>−1</sup>), and Δ<sub>sol</sub><em>S</em>° (35.6965–101.0757 J mol<sup>−1</sup> K<sup>−1</sup>), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107562"},"PeriodicalIF":2.2,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental and computational (DFT) study of a binary system of triethanolamine and ethanol at temperatures from 293.15 to 323.15 K under 101.3 kPa 温度293.15 ~ 323.15 K， 101.3 kPa下三乙醇胺和乙醇二元体系的实验和计算研究

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-06 DOI: 10.1016/j.jct.2025.107560

Evis Muzhaqi, Aycan Altun Kavaklı, Osman Nuri Şara, M. Ferdi Fellah

{"title":"Experimental and computational (DFT) study of a binary system of triethanolamine and ethanol at temperatures from 293.15 to 323.15 K under 101.3 kPa","authors":"Evis Muzhaqi, Aycan Altun Kavaklı, Osman Nuri Şara, M. Ferdi Fellah","doi":"10.1016/j.jct.2025.107560","DOIUrl":"10.1016/j.jct.2025.107560","url":null,"abstract":"<div><div>In this study, the density and viscosity of binary mixtures of triethanolamine (TEA) and ethanol were measured over the entire composition range at temperatures of 293.15 and 323.15 K under a pressure of 101.3 kPa. Correlations were obtained expressing density and viscosity values as a function of temperature. Excess molar volume (V<sup>E</sup>) and viscosity deviation (Δη) were calculated from the measured values. These properties were further fitted to the Redlich–Kister polynomial equation. Thermodynamic parameters such as partial molar volumes, apparent molar volumes, coefficients of thermal expansion, and excess Gibbs free energy of activation for viscous flow were also determined. Moreover, activation enthalpy and entropy values for viscous flow were evaluated. The experimental results and the Density Functional Theory (DFT) calculations were used to discuss the molecular interactions for binary mixtures of TEA and ethanol. Negative values of V<sup>E</sup> and Δη were observed across all studied temperatures and compositions, indicating strong specific interactions between TEA and ethanol molecules. There is a distinct difference in the temperature dependence of V<sup>E</sup> and Δη. As the temperature increases, the V<sup>E</sup> values become increasingly negative, while the Δη values decrease. Both experimental results and Density Functional Theory (DFT) calculations confirm the presence of intermolecular hydrogen bonding in the binary mixtures. Furthermore, FTIR spectroscopy suggests the possible presence of intermolecular interactions between the components.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107560"},"PeriodicalIF":2.2,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144809684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental study of pρTx characteristics of R290/R744/R1234ze(E) ternary mixed refrigerants R290/R744/R1234ze(E)三元混合制冷剂pρTx特性的实验研究

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-08-05 DOI: 10.1016/j.jct.2025.107552

Yingxi Qi, Tuo Zheng, Wenlin Xu, Xi Chen, Hua Zhang

引用次数: 0

Solubility determination, model evaluation and thermodynamic analysis of 2,2′,4,4′,6,6′-hexanitrobibenzyl in eleven pure solvents 2,2 ',4,4 ',6,6 ' -六硝基联苯在11种纯溶剂中的溶解度测定、模型评价和热力学分析

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-07-31 DOI: 10.1016/j.jct.2025.107551

Bo Wang , Bo Li , Jun Chen , Hong-xia Pan , Chong Li , Li-zhen Chen , Jian-long Wang

{"title":"Solubility determination, model evaluation and thermodynamic analysis of 2,2′,4,4′,6,6′-hexanitrobibenzyl in eleven pure solvents","authors":"Bo Wang , Bo Li , Jun Chen , Hong-xia Pan , Chong Li , Li-zhen Chen , Jian-long Wang","doi":"10.1016/j.jct.2025.107551","DOIUrl":"10.1016/j.jct.2025.107551","url":null,"abstract":"<div><div>The solubility of 2,2′,4,4′,6,6′-hexanitrobibenzyl in eleven pure solvents (acetone, cyclohexanone, 2-butanone, methyl acetate, ethyl acetate, benzene, chlorobenzene, pyridine, acetonitrile, 1,2-dichloroethane and 1,4-dioxane) was measured by laser dynamic method at the temperature range from 293.15 K to 333.15 K under the pressure of 101.3 kPa. The study found that the solubility of 2,2′,4,4′,6,6′-hexanitrobibenzyl is positively correlated with increasing temperature. The experimental data were correlated using four thermodynamic models: the modified Apelblat model, van't Hoff model, NRTL model, and Wilson model. The modified Apelblat model demonstrated superior correlation performance. Hirshfeld surface and molecular electrostatic potential surface analysis were also conducted to investigate the solvent-solute interaction sites and the effects of interactions on the solubility of 2,2′,4,4′,6,6′-hexanitrobibenzyl in eleven selected pure solvents. Additionally, the thermodynamic properties of the dissolution process were calculated using the van't Hoff model, and the results indicated that the dissolution of 2,2′,4,4′,6,6′-hexanitrobibenzyl in eleven selected pure solvents is an endothermic and entropy-increasing process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107551"},"PeriodicalIF":2.2,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144767225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0