Journal of Chemical Thermodynamics最新文献

{"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":"2025-02-20","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}

{"title":"Thermodynamic properties and thermodynamic modelling for aqueous mixed system containing sodium tetraborate and sodium pentaborate","authors":"Ruyi Lin ,&nbsp;Shuaiqi Sun ,&nbsp;Qingfen Meng ,&nbsp;Dan Li ,&nbsp;Yong Ma ,&nbsp;Lingzong Meng ,&nbsp;Yafei Guo ,&nbsp;Tianlong Deng","doi":"10.1016/j.jct.2025.107471","DOIUrl":"10.1016/j.jct.2025.107471","url":null,"abstract":"<div><div>The solubilities and physicochemical properties in the system Na₂B₄O₅(OH)₄–NaB₅O₆(OH)₄–H₂O at 323.15 K were studied with the isothermal dissolution method. The phase diagram in the system is composed of one co-saturation point, two solubility curves and two single-salt crystallization regions for Na₂B₄O₅(OH)₄·8H₂O and NaB₅O₆(OH)₄·3H₂O. The water activities and osmotic coefficients were determined based on the sodium chloride standard reference solution with the isopiestic method. With the assumption of only two boron species B₄O₅(OH)₄²⁻ and B₅O₆(OH)₄⁻ in the solution, the single salt parameters of NaB₅O₆(OH)₄ and mixing ion interaction parameters in the system were fitted with the solubilities and water activities based on Pitzer model. The dissolution equilibrium constants of NaB₅O₆(OH)₄·3H₂O were obtained with the activity product constant method. The agreement for the calculated solubilities and water activities with the experimental results in the system shows that the Pitzer model with the above assumption can be used to describe the experimental values.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"206 ","pages":"Article 107471"},"PeriodicalIF":2.2,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488906","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}

{"title":"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":"Kejia Wang ,&nbsp;Wei Zhang ,&nbsp;Yuanmo Ren ,&nbsp;Ting Li ,&nbsp;Shiyu Lin ,&nbsp;Funeng Xu ,&nbsp;Haohuan Li ,&nbsp;Xianxiang Wang ,&nbsp;Huaqiao Tang ,&nbsp;Gang Shu ,&nbsp;Juchun Lin ,&nbsp;Xiaoyang Ai ,&nbsp;Hualin Fu","doi":"10.1016/j.jct.2025.107468","DOIUrl":"10.1016/j.jct.2025.107468","url":null,"abstract":"<div><div>Tolnaftate (TNF) is a local antifungal agent. The determination of its solubility can serve as a valuable reference for its crystallization and formulation design, an area that has not yet been comprehensively investigated. In this study, the static method was carried out to determine the solubility of TNF in 10 mono-solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-octanol, 1,2-propanediol, ethylene glycol, acetic acid) and the binary mixed solvents (acetic acid + ethylene glycol) at T = (283.15 to 328.15) K and <em>P</em> = 0.1 MPa. The experiment results showed that TNF dissolves best in acetic acid and worst in ethylene glycol among investigated mono-solvents. And the solubility in mixed solvents was observed to increase as the mole ratio of acetic acid augments. In all solvents, there is obviously increase in the solubility of TNF as temperature elevates. The Apelblat model, van't Hoff model, Jouyban model, GCM model, Sun model and Apelblat-Jouyban-Acree model were used to fit the solubility values. And the root mean square deviation (RMSD) between the calculated values and experimental values are less than 0.025 %, showing that the experimental values are accurate and the models have good fitting effects. At the same time, X-ray powder diffraction (PXRD) tests confirmed that the absence of crystal transformation during the process of TNF dissolution. In addition, according to the KAT-LSER model, the influence of solute-solvent interactions on the solubility of TNF exceeds that of solvent-solvent interactions. The thermodynamic properties including entropy (Δ<em>H</em>⁰_sol), enthalpy (Δ<em>S</em>⁰_sol), Gibbs free energy (Δ<em>G</em>⁰_sol), enthalpy contribution (%ξ_H) and entropy contribution (%ξ_S) were calculated, which proved that dissolution process of TNF is endothermic and entropy-driven, and enthalpy mainly affects Gibbs free energy.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107468"},"PeriodicalIF":2.2,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427992","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}

{"title":"Extractive distillation separation of isopropanol - isopropyl acetate azeotrope: Vapor-liquid equilibrium measurement and process optimization","authors":"Yixin Ma ,&nbsp;Zeyu Hu ,&nbsp;Lin Yang ,&nbsp;Lianzheng Zhang ,&nbsp;Shanshan Liu ,&nbsp;Zhishan Zhang ,&nbsp;Dongmei Xu ,&nbsp;Jun Gao ,&nbsp;Yinglong Wang","doi":"10.1016/j.jct.2025.107460","DOIUrl":"10.1016/j.jct.2025.107460","url":null,"abstract":"<div><div>In industrial production, isopropanol (IPA) and isopropyl acetate (IPAC) serve as raw materials and products for each other. Due to the inability to achieve a 100 % conversion rate of the products, they usually exist as a mixture. However, IPA and IPAC can form a binary azeotropic mixture, making it difficult to separate them through conventional separation methods. In the current work, extractive distillation is being considered for the separation of IPA and IPAC using entrainers such as 4-methyl-2-pentanone (MIBK), chlorobenzene and butyl acetate. The vapor-liquid equilibrium (VLE) data of the binary systems (IPAC + MIBK / chlorobenzene / butyl acetate) at 101.3 kPa were determined, and the results passed the thermodynamic consistency tests (van Ness and pure component). Using three commonly used activity coefficient models (NRTL, UNIQUAC and Wilson) to correlate and regress the data, the results indicate that the vapor phase and temperature deviations are respectively less than 0.0037 and 0.1847 K. Afterwards, suitable entrainer was screened using the binary interaction parameters of regression, and an extractive distillation (ED) process was designed. The products purity reached 99.6 <em>wt</em>%, and the parameters were optimized with the goal of minimizing the bottom heat duty.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107460"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445846","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}

{"title":"Corrigendum to “Experimental speed of sound in two emerging mixture working fluids of [R1234ze(Z) + R1233zd(E)] and [R1234ze(Z) + isobutane]” [J. Chem. Thermodyn. 198 (2024) 107340]","authors":"Xiayao Peng,&nbsp;Ying Tan,&nbsp;Zhen Yang,&nbsp;Yuanyuan Duan","doi":"10.1016/j.jct.2025.107454","DOIUrl":"10.1016/j.jct.2025.107454","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107454"},"PeriodicalIF":2.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379065","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}

{"title":"Modeling and experimental data of LLE, VLE, kinematic Viscosity, and density for the 2-Phenylethanol + n-Heptane mixture at low pressure","authors":"Juan D. Henao ,&nbsp;Jorge A. Velásquez ,&nbsp;Luis F. Cardona ,&nbsp;Luis A. Forero","doi":"10.1016/j.jct.2025.107459","DOIUrl":"10.1016/j.jct.2025.107459","url":null,"abstract":"<div><div>2-Phenylethanol (2-PE) is widely used in the food and pharmaceutical industries to enhance solubility and antimicrobial properties. Its application is expanding in the oil industry, where it functions as a fuel additive, improving the anti-knock properties of gasoline in spark-ignition engines and acting as a low-reactivity fuel. The appropriate description of this mixture allows the simulation and optimization of the industrial processes, which is important in the design and evaluation of the performance of the processes. This work provides experimental data and modeling of the 2-PE + n-heptane (nC7) mixture at 85 kPa. Phase equilibrium data and transport properties such as density, liquid–liquid equilibrium (LLE) temperature, vapor–liquid equilibrium (VLE), and kinematic viscosity are reported. The LLE and VLE data cover temperature ranges from 294.49 K to 306.75 K and 366.58 K to 485 K, respectively. The experimental data were modeled using the modified Peng-Robinson (PR) Equation of State (EoS) and the Huron-Vidal mixing rule with the NRTL activity coefficient model. Interaction parameters were estimated, and the results showed that the average absolute relative deviations were 1.87 % for density, 0.26 % for LLE, and 0.07 % for VLE. Also, dynamic viscosity was estimated and modeled using the Grunberg and Nissan, and Eyring-Wilson-Porter mixing rules, with average absolute relative deviations ranging from 2.25 % to 2.33 %.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107459"},"PeriodicalIF":2.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143161","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}

{"title":"Corrigendum to “Low temperature heat capacities and magnetic properties of anhydrous and hydrated forms of manganous sulfate (MnSO4)” [J. of Chem. Thermodyn. 194 (2024) 107286]","authors":"Christian G. White,&nbsp;Brian F. Woodfield","doi":"10.1016/j.jct.2025.107458","DOIUrl":"10.1016/j.jct.2025.107458","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107458"},"PeriodicalIF":2.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379066","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}

{"title":"Study of the extraction properties of choline dicyanamide ionic liquid","authors":"Michał Wlazło ,&nbsp;Agnieszka Kłosińska ,&nbsp;Andrzej Marciniak","doi":"10.1016/j.jct.2025.107456","DOIUrl":"10.1016/j.jct.2025.107456","url":null,"abstract":"<div><div>The extraction properties of choline dicyanamide, namely the selectivities and capacities for heptane/benzene, heptane/thiophene, heptane/pyridine, and heptane/1-nitropropane separation problems, were determined and compared to the literature values for other ionic liquids based on dicyanamide anion. The extraction parameters were calculated from activity coefficients at infinite dilution determined by gas–liquid chromatography at the temperatures (298.15 – 368.15) K. The density of the investigated ionic liquid was also measured at this temperature range. Additionally, to better understand the interactions between the ionic liquid and different groups of solvents, activity coefficients at infinite dilution were determined for various solutes: alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, ethers, ketones, esters, butanal, thiophene, nitrogen compounds and water in the ionic liquid choline dicyanamide at this temperature range.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107456"},"PeriodicalIF":2.2,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143163","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}

{"title":"Thymoquinone mediated inhibition of α-Synuclein fibrillation: Insights from biophysical and thermodynamic studies","authors":"Anitadevi K. Prajapati,&nbsp;Riya Haldar,&nbsp;Sinjan Choudhary","doi":"10.1016/j.jct.2025.107457","DOIUrl":"10.1016/j.jct.2025.107457","url":null,"abstract":"<div><div>The fibrillation of presynaptic α-Synuclein (α-Syn) protein and its subsequent accumulation in the nerve cells is a major causative factor responsible for neurodegenerative Parkinson’s disease (PD). Understanding the biophysical and thermodynamic aspects of the mechanism of inhibition of α-Syn fibrillation by inhibitor molecules is pivotal for designing the therapeutic interventions targeted at PD. The current study explores the biophysical and thermodynamic aspects of the binding, inhibition, modulation and disintegration of α-Syn fibrils by thymoquinone (THQ). The fluorescence spectroscopy shows that THQ interacts with α-Syn with affinity of (2.1 ± 0.2) × 10⁴ mol⁻¹⋅kg. Molecular docking and isothermal titration calorimetry studies reveal that thymoquinone (THQ) primarily binds to α-Syn through hydrophobic interactions, with docking pinpointing the NAC region as the key binding site. This region, crucial for aggregation, aligns with ITC findings that highlight the dominance of hydrophobic forces in THQ’s interaction. Kinetic studies using ThT fluorescence and light scattering studies demonstrate that THQ inhibits α-Syn fibrillation, further confirmed by TEM morphological analysis. Seeding experiments reveal that THQ forms seeding-incompetent oligomers incapable of inducing fibrillation in monomeric α-Syn. Additionally, THQ not only halts fibrillation after it begins but also disintegrates preformed amyloid fibrils. These findings will offer insightful understandings into the therapeutic effects of THQ on α-Syn fibrillation and contribute towards the ongoing efforts for therapeutic interventions targeted at PD.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107457"},"PeriodicalIF":2.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143162","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}

{"title":"Solubility determination and correlation, solvent effect and thermodynamics of itraconazole in sixteen mono solvents and ternary mixtures of N-methyl-2-pyrrolidone, diethylene glycol monoethyl ether, and ethanol","authors":"Eun-Sol Ha ,&nbsp;Heejun Park ,&nbsp;Seon-Kwang Lee ,&nbsp;Hui-Taek Kang ,&nbsp;Ji-Su Jeong ,&nbsp;In-hwan Baek ,&nbsp;Min-Soo Kim","doi":"10.1016/j.jct.2025.107455","DOIUrl":"10.1016/j.jct.2025.107455","url":null,"abstract":"<div><div>In this study, the experimental mole fraction solubility of itraconazole in 16 mono solvents (acetone, acetonitrile, 1-butanol, chloroform, DEGME, dichloromethane, DMA, DMF, DMSO, ethanol, methanol, NMP. 1-propanol, 2-propanol, tetrahydrofuran, and water) and ternary solvent system (NMP + DEGME + ethanol) was determined using the well-known shake-flask technique. The rank order of solubility of itraconazole in sixteen mono solvents at 298.15 K is as follows: chloroform (5.04 × 10⁻²) &gt; dichloromethane (3.27 × 10⁻²) &gt; NMP (2.20 × 10⁻²) &gt; DMA (1.18 × 10⁻²) &gt; DMF (1.07 × 10⁻²) &gt; tetrahydrofuran (2.12 × 10⁻³) &gt; DMSO (1.75 × 10⁻³) &gt; DEGME (7.30 × 10⁻⁴) &gt; acetone (6.37 × 10⁻⁴) &gt; acetonitrile (7.95 × 10⁻⁵) &gt; methanol (3.79 × 10⁻⁵) &gt; 1-butanol (2.30 × 10⁻⁵) &gt; 2- propanol (2.14 × 10⁻⁵) &gt; 1-propanol (2.05 × 10⁻⁵) &gt; ethanol (1.91 × 10⁻⁵) &gt; water (2.43 × 10⁻⁷). According to the regression results of the KAT-LSER model, the solubility of itraconazole was principally affected by dipolarity/polarizability and solvent–solvent interaction. The mole fraction solubility of itraconazole increased with the increasing temperature and mass fraction of NMP in the ternary mixtures (NMP + DEGME + ethanol). In addition, the solubility parameters were applied to comprehensively understand and describe the solubility of itraconazole in a ternary solvent system. Four thermodynamic models, including van’t Hoff model, modified Apelblat model, Jouyban–Acree model, and Jouyban–Acree–van’t Hoff model, were used to fit the solubility data of itraconazole. The thermodynamic properties of itraconazole during the dissolution processes were estimated using the Gibbs equation and modified van’t Hoff analysis. The solid–liquid equilibrium solubility in sixteen different mono solvents and ternary solvent systems, solvent effect on the solubility, four correlation models, and thermodynamic properties could be helpful for pre-formulation study, extraction, purification, crystallization, and development of liquid formulation, including topical solution.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107455"},"PeriodicalIF":2.2,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182575","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}