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Investigating ethyl laurate and 2-alkanol systems: Application of significant structure theory 研究月桂酸乙酯和 2-烷醇体系:重要结构理论的应用
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-08-01 Epub Date: 2025-04-17 DOI: 10.1016/j.jct.2025.107502
Mohammad Almasi
{"title":"Investigating ethyl laurate and 2-alkanol systems: Application of significant structure theory","authors":"Mohammad Almasi","doi":"10.1016/j.jct.2025.107502","DOIUrl":"10.1016/j.jct.2025.107502","url":null,"abstract":"<div><div>The study examines the liquid density and viscosity behavior of ethyl laurate (EL) mixed with different 2-alkanols (2-propanol, 2-butanol, 2-pentanol, and 2-hexanol) over the temperature range of 293.15 to 323.15 K, with the goal of clarifying the intermolecular interactions and deviations from ideality. Our experimental observations showed that all tested mixtures displayed positive excess molar volumes and negative viscosity deviations, implying that the forces between EL and each 2-alkanol are relatively weak. The significant structure theory was then utilized to represent the pure-component viscosities, yielding a maximum viscosity discrepancy of 1.691 % for 2-pentanol. For the binary systems, we introduced a new correlation whose calculated values aligned closely with the measurements, demonstrating a maximum variation of only 2.01 % for the EL + 2-hexanol mixture, which highlights the predictive capability of the proposed model. The performance of this model was compared to earlier models such as Nissan-Grunberg, Hind, Kendall-Monroe, Arrhenius, and other models. Our results demonstrate that the new model offers improved accuracy, albeit with more complex parameters.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107502"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852085","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 correlation solubility of 7-amino-6-nitrobenzodifuroxan in fifteen pure solvents from 288.15 to 333.15 K 7-氨基-6-硝基苯并二硝基呋星在288.15 ~ 333.15 K 15种纯溶剂中的溶解度测定及相关溶解度
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-08-01 Epub Date: 2025-03-26 DOI: 10.1016/j.jct.2025.107487
Hai-Fang Wang
{"title":"Measurement and correlation solubility of 7-amino-6-nitrobenzodifuroxan in fifteen pure solvents from 288.15 to 333.15 K","authors":"Hai-Fang Wang","doi":"10.1016/j.jct.2025.107487","DOIUrl":"10.1016/j.jct.2025.107487","url":null,"abstract":"<div><div>7-Amino-6-nitrobenzodifuroxan (ANBDF) solubility was determined using a laser dynamic technique from 288.15 K to 333.15 K under 0.1 MPa in fifteen pure solvents, including methanol, ethanol, acetone, cyclohexanone, ethyl acetate, acetonitrile, dichloromethane, 1,2-dichloroethane, ethanoic acid, propanoic acid, toluene, o-xylene, N-Methylpyrrolidone (NMP), <em>N</em>,<em>N</em>-Dimethylformamide (DMF), Dimethyl sulfoxide (DMSO). ANBDF might become more soluble in fifteen pure solvents as the temperature rose. At 298.15 K, the following substances dissolve ANBDF in the following order: DMSO &gt; NMP &gt; DMF &gt; cyclohexanone &gt; acetone &gt; acetonitrile &gt; ethyl acetate &gt; ethanoic acid &gt;1,2-dichloroethane &gt; o-xylene &gt; propanoic acid &gt; methanol &gt; dichloromethane &gt; toluene &gt; ethanol. The KAT-LSER model was used to study the influence of the solvent, and it revealed that the acidity of the solvents' hydrogen bonds has a stronger impact on the solubility of ANBDF. The solubility of ANBDF was correlated using van't Hoff equation, modified Apelblat equation, Yaws equation and polynomial empirical equation. In addition, thermodynamic parameters such as the standard dissolution enthalpy, standard dissolution entropy, and standard Gibbs free energy were calculated based on the experimental solubility values. The dissolution process of ANBDF could be an enthalpy-driven, non-spontaneous and endothermic process in fifteen pure solvents. The measurement and fitting solubility of ANBDF have important guiding significance for the purification and crystallization of its preparation process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107487"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747199","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
Comments on “solubility determination, correlation, solvent effect and thermodynamic properties of tolnaftate in ten mono-solvents and binary solvent systems from 283.15 K to 328.15 K" 关于 "托萘酯在 283.15 K 至 328.15 K 的十种单溶剂和二元溶剂体系中的溶解度测定、相关性、溶剂效应和热力学性质 "的评论
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-08-01 Epub Date: 2025-03-22 DOI: 10.1016/j.jct.2025.107484
Allison Kabin, Dhishithaa Kumarandurai, Bradley Lin, William E. Acree
{"title":"Comments on “solubility determination, correlation, solvent effect and thermodynamic properties of tolnaftate in ten mono-solvents and binary solvent systems from 283.15 K to 328.15 K\"","authors":"Allison Kabin,&nbsp;Dhishithaa Kumarandurai,&nbsp;Bradley Lin,&nbsp;William E. Acree","doi":"10.1016/j.jct.2025.107484","DOIUrl":"10.1016/j.jct.2025.107484","url":null,"abstract":"<div><div>A polemic is given regarding the solution models used by Wang and coworkers to correlate the solubility behavior of tolnaftate in ten organic mono-solvents and in binary acetic acid + ethylene glycol solvent mixtures. For several of the mixtures studied authors' calculated curve-fit parameters yielded mole fraction solubilities that exceeded unity.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107484"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704238","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
Apparent molar volumes of methanol, ethanol, and 2-propanol in dense phase CO2 甲醇、乙醇和2-丙醇在致密相CO2中的表观摩尔体积
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-08-01 Epub Date: 2025-04-15 DOI: 10.1016/j.jct.2025.107499
Safeer S. Nanji, Connor E. Deering, Kevin L. Lesage, Robert A. Marriott
{"title":"Apparent molar volumes of methanol, ethanol, and 2-propanol in dense phase CO2","authors":"Safeer S. Nanji,&nbsp;Connor E. Deering,&nbsp;Kevin L. Lesage,&nbsp;Robert A. Marriott","doi":"10.1016/j.jct.2025.107499","DOIUrl":"10.1016/j.jct.2025.107499","url":null,"abstract":"<div><div>Despite the increasing importance of CO<sub>2</sub> processing and the use of aliphatic alcohols as cosolvents in supercritical fluid extraction, there is an apparent lack of densimetric or volumetric data for dilute alcohols in near-critical CO<sub>2</sub> within the literature. To this end, apparent molar volumes of binary solutions for methanol, ethanol, and 2-propanol in CO<sub>2</sub> were calculated from measured density differences (<em>δΔρ =</em> 0.01–1.60 kg m<sup>−3</sup>) determined from <em>T</em> = 298–313 K and <em>p</em> = 8–13 MPa using a flow densimeter modified for high pressure measurement. This temperature and pressure range was chosen for the proximity to the critical point of pure CO<sub>2</sub>, where volumetric changes are very sensitive and allow for better calibration of binary parameters. The apparent molar volumes of the mixtures were then used to optimize mixing coefficients with reference quality pure component Helmholtz equations-of-state and Fluctuation Solution Theory. Apparent molar volumes of these alcohol solutes resulted in poorer fits of the binary mixing coefficients for reference quality reduced Helmholtz Equations of State when compared to Fluctuation Solution Theory; however, excess functions with more parameters may be developed by future researchers. With the Fluctuation Solution Theory equations, Krichevskii parameters were determined for each alcohol in CO<sub>2</sub>. These values were similar to a previous study of H<sub>2</sub>O in CO<sub>2</sub>; however, variance was noted from literature values with different methods of extrapolation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107499"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848713","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
Determination of the thermodynamic quantities for complex formation of U(VI) with amino acids in aqueous solution 水溶液中氨基酸络合生成U(VI)的热力学量的测定
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-20 DOI: 10.1016/j.jct.2025.107469
Akira Kirishima , Masahide Takei , Akihiro Uehara , Daisuke Akiyama
{"title":"Determination of the thermodynamic quantities for complex formation of U(VI) with amino acids in aqueous solution","authors":"Akira Kirishima ,&nbsp;Masahide Takei ,&nbsp;Akihiro Uehara ,&nbsp;Daisuke Akiyama","doi":"10.1016/j.jct.2025.107469","DOIUrl":"10.1016/j.jct.2025.107469","url":null,"abstract":"<div><div>The thermodynamic quantities (Δ<em>G</em>, Δ<em>H</em>, and Δ<em>S</em>) for the formation of U(VI) complexes with three amino acids, L-serine, L-phenylalanine, and L-cysteine were determined, where the stability constants were obtained by potentiometric titration and the reaction enthalpies were directly measured by calorimetric titration. Prior to the U(VI) complexation study, the Δ<em>G</em>, Δ<em>H</em>, and Δ<em>S</em> of the protonation of the three amino acids were determined using the same techniques. The obtained thermodynamic quantities are compared to discuss the complex formation's driving forces and mechanism. The obtained thermodynamic data indicates that U(VI)-L-serine and U(VI)-L-phenylalanine complexes are entropy-driven reactions, whereas a significant enthalpy benefit drives L-cysteine complexation. From the comparison between the obtained thermodynamic data in this study and the spectroscopic and theoretical analyses in previous research, it was suggested that the complex formation of the amino acid with U(VI) proceed without significant involvement of the amino group while the thiol group in L-cysteine significantly contributes to the complexation with U(VI).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107469"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of sulfentrazone (Form I) in single and binary solvents 磺胺曲酮(形式I)在单、二元溶剂中的溶解度测定、模型评价、分子模拟和热力学分析
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-28 DOI: 10.1016/j.jct.2025.107475
Haifang Mao , Jiangmei Chen , Qiyu Wang , Mengjie Luo , Zhiqing Li , Changtao Zhou , Bing Wei , Jibo Liu , Miaomiao Jin
{"title":"Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of sulfentrazone (Form I) in single and binary solvents","authors":"Haifang Mao ,&nbsp;Jiangmei Chen ,&nbsp;Qiyu Wang ,&nbsp;Mengjie Luo ,&nbsp;Zhiqing Li ,&nbsp;Changtao Zhou ,&nbsp;Bing Wei ,&nbsp;Jibo Liu ,&nbsp;Miaomiao Jin","doi":"10.1016/j.jct.2025.107475","DOIUrl":"10.1016/j.jct.2025.107475","url":null,"abstract":"<div><div>The molar fraction solubility of sulfentrazone (Form I) in ethanol, n-propanol, i-propanol, n-butanol, and binary solvents (ethanol + water) was measured by a laser dynamic method at temperatures from 278.15 <em>K</em> to 313.15 <em>K</em> under 101.6 <em>kPa</em> (standard uncertainty is <span><math><mi>u</mi><mfenced><mi>p</mi></mfenced></math></span> = 1.2 <em>kPa</em>). The solid-liquid phase equilibrium data were verified using five thermodynamic models: van't Hoff equation, modified Apelblat equation, <em>λh</em> equation, Wilson model, and modified Jouyban-Acree model. The modified Apelblat equation showed the best fitting results for the solubility correlation of sulfentrazone (Form I). In addition, the molecular interaction was analyzed using the Hirshfeld surface analysis, molecular electrostatic potential surface analysis, and Hansen solubility parameters to understand the dissolution mechanism of sulfentrazone (Form I). Molecular dynamics simulation was used to analyze the radial distribution function to explore intermolecular interactions of sulfentrazone (Form I) in ethanol + water binary solvents. Finally, the thermodynamic properties of sulfentrazone (Form I) in the studied solvents were also discussed using the van't Hoff equation, and the results implied that the dissolution of sulfentrazone (Form I) was an endothermic and entropy-driven process. The solubility data and the relevant thermodynamic analysis of sulfentrazone (Form I) provide fundamental guidance for the crystallization and purification of sulfentrazone (Form I).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107475"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548559","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
Phase transition thermodynamics of organic semiconductors N,N,N′,N′-tetraphenyl-p-phenylenediamine, N,N′-diphenyl-N,N′-di-p-tolylbenzene-1,4-diamine, and 4,4′-bis(m-tolylphenylamino)biphenyl 有机半导体N,N,N ',N ' -四苯基-对苯基二胺,N,N ' -二苯基-N,N ' -二对苯基-1,4-二胺和4,4 ' -双(间多苯基苯胺)联苯的相变热力学
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-20 DOI: 10.1016/j.jct.2025.107470
Airat A. Notfullin, Dmitrii N. Bolmatenkov, Andrey A. Sokolov, Ilya S. Balakhontsev, Alexander D. Kachmarzhik, Boris N. Solomonov, Mikhail I. Yagofarov
{"title":"Phase transition thermodynamics of organic semiconductors N,N,N′,N′-tetraphenyl-p-phenylenediamine, N,N′-diphenyl-N,N′-di-p-tolylbenzene-1,4-diamine, and 4,4′-bis(m-tolylphenylamino)biphenyl","authors":"Airat A. Notfullin,&nbsp;Dmitrii N. Bolmatenkov,&nbsp;Andrey A. Sokolov,&nbsp;Ilya S. Balakhontsev,&nbsp;Alexander D. Kachmarzhik,&nbsp;Boris N. Solomonov,&nbsp;Mikhail I. Yagofarov","doi":"10.1016/j.jct.2025.107470","DOIUrl":"10.1016/j.jct.2025.107470","url":null,"abstract":"<div><div>In this paper, we report a comprehensive analysis of the thermodynamic properties of organic semiconductors, namely, <em>N,N,N′,N′</em>-tetraphenyl-<em>p</em>-phenylenediamine (DDP), <em>N,N′</em>-diphenyl-<em>N,N′</em>-di-<em>p</em>-tolylbenzene-1,4-diamine (<em>p-</em>TTP), and 4,4′-bis(<em>m</em>-tolylphenylamino) biphenyl (TPD). Vapor pressures above crystalline and liquid (including supercooled liquid) phases over a wide temperature range were measured using thermogravimetry-fast scanning calorimetry method (TG- FSC). Based on the vapor pressures, the vaporization and sublimation enthalpies of the studied compounds were derived. Heat capacities of condensed phases, melting points and fusion enthalpies of DDP, <em>p-</em>TTP, and TPD were measured by differential scanning calorimetry. Using the measured heat capacities of the liquid and crystalline phases and the computed heat capacities of the ideal gas phase, the experimental data obtained in the present work were adjusted to 298.15 K and compared with the available literature values. For additional verification of the obtained results, the solution calorimetry method was applied, providing an independent way to determine fusion enthalpies at 298.15 K. The obtained data can be used for optimization of the vacuum deposition processes and determination of thermodynamic properties of glasses.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107470"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480425","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
Research on solubility, solvent effect and thermodynamics analysis of Lisinopril dissolution and molecular dynamics simulation 赖诺普利溶解度、溶剂效应、溶解热力学分析及分子动力学模拟研究
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-27 DOI: 10.1016/j.jct.2025.107474
Yang Yu, Yue Wang, Cunbin Du
{"title":"Research on solubility, solvent effect and thermodynamics analysis of Lisinopril dissolution and molecular dynamics simulation","authors":"Yang Yu,&nbsp;Yue Wang,&nbsp;Cunbin Du","doi":"10.1016/j.jct.2025.107474","DOIUrl":"10.1016/j.jct.2025.107474","url":null,"abstract":"<div><div>The knowledge of solubility is indispensable in the pharmaceuticals development, crystal forms design, manufacturing and application. The high-quality solubility facilitates the selection of appropriate solvents for the formulation and purification of pharmaceutical products. In this study, the phase equilibrium of Lisinopril was established in ethanol, 1-propanol, 2-propanol, 1-butanol, acetone, acetonitrile, ethyl acetate, dimethyl sulfoxide (DMSO), <em>N,N</em>-dimethylformamide (DMF), <em>N</em>-methylpyrrolidone (NMP), as well as mixtures of DMSO + ethanol and DMSO +2-propanol. The solubility, solvent effect discussion, molecular dynamics (MD) simulations, molecular interaction analysis, model correlation and thermodynamics evaluation were all conducted. The outcomes of Lisinopril solubility in molarity show a direct correlation with temperature, and the rank was as listed: DMSO (1.013 × 10<sup>−3</sup>, 318.15 K) &gt; ethanol (3.887 × 10<sup>−4</sup>, 318.15 K) &gt; 1-propanol (3.277 × 10<sup>−4</sup>, 318.15 K) &gt; NMP (2.292 × 10<sup>−4</sup>, 318.15 K) &gt; 1-butanol (1.642 × 10<sup>−4</sup>, 318.15 K) &gt; DMF (1.217 × 10<sup>−4</sup>, 318.15 K) &gt; 2-propanol (8.504 × 10<sup>−5</sup>, 318.15 K) &gt; acetone (5.212 × 10<sup>−5</sup>, 318.15 K) &gt; acetonitrile (3.201 × 10<sup>−5</sup>, 318.15 K) &gt; ethyl acetate (1.851 × 10<sup>−5</sup>, 318.15 K). The solubility of Lisinopril in DMSO +2-propanol increased with the increasing content of DMSO, however, co-solvency phenomenon exhibited at <em>w</em> = 0.80 in mixture of DMSO + ethanol, and the maximum solubility is 1.271 × 10<sup>−3</sup> (3.21-fold increase). The molecular interaction was discussed by preferential solvation in depth. Solvent effect was evaluated by KAT-LSER model which concluded that solute-solvent interactions significantly affect solubility more than solvent-solvent interactions. The contributions of solute-solvent interactions and solvent-solvent interactions 71.01 % and 28.99 %. Furthermore, MD simulation at the molecular level showed that hydrogen bonds can form more readily between molecules and play a crucial role in enhancing dissolution of Lisinopril. Additionally, the Apelblat, Wilson, Jouyban-Acree and Apelblat-Jouyban-Acree models were applied to correlate the Lisinopril solubility data. The greatest values of relative average deviation (<em>RAD</em>) and root-mean-square deviation (<em>RMSD</em>) values were 1.75 % and 1.68 × 10<sup>−5</sup>, respectively. Finally, the values of thermodynamic properties were all positive which indicated that the dissolution of Lisinopril was an endothermic and entropy increment process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107474"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592414","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
Density, isothermal compressibility, isobaric thermal expansion, and related excess properties of mixtures of 2-(2-ethoxyethoxy)ethanol + 2-propanol at temperatures from 293.15 K to 353.15 K and pressures up to 70 MPa: Measurements, correlation, and PC-SAFT modeling 密度,等温压缩性,等压热膨胀,和相关的过量性质的混合物2-(2-乙氧基乙氧基)乙醇+ 2-丙醇在293.15 K至353.15 K的温度和压力高达70兆帕:测量,相关性,和PC-SAFT建模
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-28 DOI: 10.1016/j.jct.2025.107476
Mohamed Lifi , Jean-Patrick Bazile , Jean-Luc Daridon , Eduardo A. Montero , Fernando Aguilar , Natalia Muñoz-Rujas
{"title":"Density, isothermal compressibility, isobaric thermal expansion, and related excess properties of mixtures of 2-(2-ethoxyethoxy)ethanol + 2-propanol at temperatures from 293.15 K to 353.15 K and pressures up to 70 MPa: Measurements, correlation, and PC-SAFT modeling","authors":"Mohamed Lifi ,&nbsp;Jean-Patrick Bazile ,&nbsp;Jean-Luc Daridon ,&nbsp;Eduardo A. Montero ,&nbsp;Fernando Aguilar ,&nbsp;Natalia Muñoz-Rujas","doi":"10.1016/j.jct.2025.107476","DOIUrl":"10.1016/j.jct.2025.107476","url":null,"abstract":"<div><div>High-temperature and high-pressure density data for the binary mixtures <em>x</em> 2-(2-ethoxyethoxy)ethanol + (1-<em>x</em>) 2-propanol are presented in this work, covering temperatures from 293.15 to 353.15 K and at pressures from 0.1 to 70 MPa. The experimental density data were generated using a vibrating tube densimeter with an uncertainty of 0.5 kg/m<sup>3</sup>. Experimental density data was fitted by using the Tait-like equation, yielding low standard deviations. Derivative properties such as excess molar volumes, isothermal compressibilities, excess isothermal compressibilities, and isobaric thermal expansions were calculated from the obtained density data. Additionally, the experimental measurements were modeled using PC-SAFT equation of state. The intermolecular interactions, as reflected in the derivative properties for each binary mixture, are thoroughly discussed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107476"},"PeriodicalIF":2.2,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548558","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
Solid-liquid equilibrium of abscisic acid in twelve pure solvents: Experiments, modeling, and molecular simulation 十二种纯溶剂中脱落酸的固液平衡:实验、建模和分子模拟
IF 2.2 3区 工程技术
Journal of Chemical Thermodynamics Pub Date : 2025-07-01 Epub Date: 2025-02-21 DOI: 10.1016/j.jct.2025.107472
Ting Qin , Jiawei Zhao , Xiongtao Ji , Jinyue Yang , Na Wang , Baohong Hou , Ting Wang , Hongxun Hao
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