Journal of Chemical Thermodynamics最新文献

Thermochemical investigation of three 5-R-thio-1,3,4-thiadiazole derivatives: R = methyl, ethyl 三种 5-R 硫代-1,3,4-噻二唑衍生物的热化学研究：R = 甲基、乙基

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-11-19 DOI: 10.1016/j.jct.2024.107423

Ana L.R. Silva , Ana C.M.O. Lima , Jorge M. Gonçalves , Victor M.F. Morais , Maria D.M.C. Ribeiro da Silva

{"title":"Thermochemical investigation of three 5-R-thio-1,3,4-thiadiazole derivatives: R = methyl, ethyl","authors":"Ana L.R. Silva , Ana C.M.O. Lima , Jorge M. Gonçalves , Victor M.F. Morais , Maria D.M.C. Ribeiro da Silva","doi":"10.1016/j.jct.2024.107423","DOIUrl":"10.1016/j.jct.2024.107423","url":null,"abstract":"<div><div>An experimental and computational thermochemical study is reported focus on the relationship between the energetic properties, the structural characteristics and the inherent reactivity of three thiothiadiazoles: 2-amino-5-(methylthio-)-1,3,4-thiadiazole, 2-amino-5-(ethylthio-)-1,3,4-thiadiazole and 2-mercapto-5-methylthio-1,3,4-thiadiazole. From the DSC measurements, the enthalpies of fusion and the respective onset temperatures were determined. The standard molar energies of combustion of the (alkylthio)-1,3,4-thiadiazoles were determined by rotating bomb combustion calorimetry. The corresponding standard molar enthalpies of sublimation, at <em>T</em> = 298.15 K, were derived from high-temperature Calvet microcalorimetry measurements and the study of the dependence of the compound’s vapour pressures with the temperature, using the Knudsen-effusion technique. The combination of these experimental results enables the calculation of the standard molar enthalpies of formation in the gaseous state, at <em>T</em> = 298.15 K, which are discussed in terms of structural contributions. The latter property was also determined from high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. The computed values are in good agreement with the experimental ones. In addition, a conformational and tautomeric study was conducted using the same approach, in order to provide insight on the amino/imino and thiol/thione tautomerism of the compounds studied. The amino form predominates in amino-thiadiazoles, while the thione form prevails in mercaptothiadiazole. Moreover, the relative thermodynamic stability of each compound was also evaluated showing that in both solid and gas phases, the most stable species is the mercaptothiadiazole (in its thione form). The thermochemical results of the (alkylthio)-1,3,4-thiadiazoles show a good agreement with the NBO (natural bond orbitals) analysis results.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107423"},"PeriodicalIF":2.2,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719623","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 equilibria of ternary systems: LiCl–MClx (M = Na+, Mg2+, Sr2+)–H2O systems at 1 bar and volume properties from 1 to 1000 bar (T = 298.2 K) 三元体系的相平衡：LiCl-MClx （M = Na+、Mg2+、Sr2+）-H2O 系统在 1 巴和 1 至 1000 巴（T = 298.2 K）的体积特性下的相平衡

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-11-07 DOI: 10.1016/j.jct.2024.107413

Yu-Qiu Cen, Shi-Hua Sang, Guo-Liang Nie, Chun-Tao Hu, Kuang-Yi Zhu

{"title":"Phase equilibria of ternary systems: LiCl–MClx (M = Na+, Mg2+, Sr2+)–H2O systems at 1 bar and volume properties from 1 to 1000 bar (T = 298.2 K)","authors":"Yu-Qiu Cen, Shi-Hua Sang, Guo-Liang Nie, Chun-Tao Hu, Kuang-Yi Zhu","doi":"10.1016/j.jct.2024.107413","DOIUrl":"10.1016/j.jct.2024.107413","url":null,"abstract":"<div><div>There are abundant lithium resources in seawater and brines. The thermodynamic phase equilibria of salt-water systems containing lithium have significant advantages to separation lithium from brines. Consequently, measurement and prediction of phase equilibria of LiCl–MCl<sub>x</sub> (M = Na<sup>+</sup>, Mg<sup>2+</sup>, Sr<sup>2+</sup>)–H<sub>2</sub>O ternary systems are investigated at 298.2 K and 1 bar. The phase equilibria are determined using the isothermal dissolution equilibrium method and the solubilities of salts in the ternary systems are predicted using the Pitzer model. The predicted solubilities agree well with experimental data at 298.2 K and 1 bar.</div><div>Then, the changes of volume property (<span><math><mrow><mi>Δ</mi><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mtext>dis</mtext></mrow><mn>0</mn></msubsup></mrow></math></span>) and compressibility (<span><math><mrow><mi>Δ</mi><msubsup><mover><mrow><mi>κ</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mtext>dis</mtext></mrow><mn>0</mn></msubsup></mrow></math></span>) of three ternary mixed solutions at high pressure of 1–1000 bar were obtained in this work. The solubility product constants <em>K</em><sub>sp</sub> of salts at high pressure are calculated in detail. The thermodynamic prediction model of the phase equilibria is developed at high pressure of 1–1000 bar accordingly. The predicted phase equilibria at high pressure of 1–1000 bar are discussed and compared detailly.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107413"},"PeriodicalIF":2.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719622","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, correlation, and thermodynamic analysis of ε-CL-20 in four binary solvents (ethyl acetate + halogenated hydrocarbon) from 288.15 to 328.15 K ε-CL-20 在 288.15 至 328.15 K 四种二元溶剂（乙酸乙酯 + 卤代烃）中的溶解度测量、相关性和热力学分析

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-11-04 DOI: 10.1016/j.jct.2024.107414

Hongyu Wang, Guozhao Liu, Guanwen Su, Hongyuan Wei, Leping Dang

{"title":"Solubility measurement, correlation, and thermodynamic analysis of ε-CL-20 in four binary solvents (ethyl acetate + halogenated hydrocarbon) from 288.15 to 328.15 K","authors":"Hongyu Wang, Guozhao Liu, Guanwen Su, Hongyuan Wei, Leping Dang","doi":"10.1016/j.jct.2024.107414","DOIUrl":"10.1016/j.jct.2024.107414","url":null,"abstract":"<div><div>In this work, the solubility of ε-CL-20 in four binary solvents composed of ethyl acetate and halogenated hydrocarbons (bromobenzene, chlorobenzene, dibromomethane, 1,1,2,2-tetrachloroethane) was measured over the temperature range of 288.15–328.15 K at 0.101 MPa by gravimetric method. Under similar conditions, the order of solubility of ε-CL-20 is ethyl acetate + bromobenzene ≈ ethyl acetate + chlorobenzene > ethyl acetate + dibromomethane > ethyl acetate + 1,1,2,2-tetrachloroethane and the solubility decreases with the increase of halogenated hydrocarbon content. The results also reveal that the solubility is negatively correlated with temperature when the mole fraction of halogenated hydrocarbons is low, otherwise the result is opposite. The modified Apelblat model, van’t Hoff model, CNIBS/R-K model, Jouyban-Acree model and Jouyban-Acree-van’t Hoff model were used to correlate the experimental solubility data and all of the models perform well. The modified Apelblat model and Jouyban-Acree-van’t Hoff model are relatively excellent. The dissolution thermodynamic properties of ε-CL-20 in four binary solvents were calculated and analyzed. The results show that the dissolution processes of ε-CL-20 are entropy-driven non-spontaneous processes. This work is significant to the design and optimization of the crystallization of ε-CL-20.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107414"},"PeriodicalIF":2.2,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654420","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 predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol 食品包装迁移物的实验和预测水溶性和蒸汽压：4-正辛基苯酚、4-叔辛基苯酚和 4-正壬基苯酚

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-28 DOI: 10.1016/j.jct.2024.107410

Joanna Farhat , Ilham Mokbel , Georgio Bassil , Batoul F.Z. Sari-Ali , Latifa Negadi , Jacques Jose , Joseph Saab

{"title":"Experimental and predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol","authors":"Joanna Farhat , Ilham Mokbel , Georgio Bassil , Batoul F.Z. Sari-Ali , Latifa Negadi , Jacques Jose , Joseph Saab","doi":"10.1016/j.jct.2024.107410","DOIUrl":"10.1016/j.jct.2024.107410","url":null,"abstract":"<div><div>4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-<em>tert</em>-octylphenol (4-<em>tert</em>-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10<sup>−6</sup> and 10<sup>−8</sup> in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10<sup>−3</sup> Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107410"},"PeriodicalIF":2.2,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572564","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

New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability 普瑞巴林与 H+、Na+、Mg2+、Ca2+、Cu2+、Zn2+ 相互作用的热力学新见解：平衡常数、焓变和螯合能力

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-26 DOI: 10.1016/j.jct.2024.107411

Kavosh Majlesi , Concetta De Stefano , Francesco Crea , Clemente Bretti

{"title":"New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability","authors":"Kavosh Majlesi , Concetta De Stefano , Francesco Crea , Clemente Bretti","doi":"10.1016/j.jct.2024.107411","DOIUrl":"10.1016/j.jct.2024.107411","url":null,"abstract":"<div><div>The thermodynamics of the interaction between (S)-(+)-3-aminomethyl-5-methylhexanoic acid (pregabalin) and protons was studied potentiometrically at different temperatures (288.15 ≤ <em>T</em>/K ≤ 310.15), ionic strengths (0.16 ≤ <em>I</em>/mol kg<sup>−1</sup>(H<sub>2</sub>O) ≤ 0.97, NaCl), (0.11 ≤ <em>I</em>/mol kg<sup>−1</sup>(H<sub>2</sub>O) ≤ 1.11, (C<sub>2</sub>H<sub>5</sub>)<sub>4</sub>NI), (0.10 ≤ <em>I</em>/mol kg<sup>−1</sup>(H<sub>2</sub>O) ≤ 1.03, NaClO<sub>4</sub>, only at <em>T</em> = 298.15 K). The protonation constants at infinite dilution and the corresponding enthalpy change values were determined, as well as their parameters for the dependence on the temperature and ionic strength. The results showed that the protonation reactions are exothermic, and that the entropic contribution is the driving force of the processes.Formation constants of pregabalin (L) with Zn<sup>2+</sup>, Cu<sup>2+</sup>, Ca<sup>2+</sup>, and Mg<sup>2+</sup> were determined in NaCl(aq) at different ionic strength values, at 298.15 K. Different speciation models were proposed for the various metal/Pregabalin systems: ZnHL<sup>2+</sup>, ZnLOH<sup>0</sup><sub>(aq)</sub>, CuL<sup>+</sup>, CuL<sub>2</sub><sup>0</sup><sub>(aq)</sub>, CaL<sup>+</sup>, CaHL<sup>2+</sup>, and MgL<sup>+</sup>, depending on the different acid–base properties of the metals and the possible formation of sparingly soluble species. The modelling of the thermodynamic formation parameters respect to the temperature and ionic strength variation was carried out by using both the Specific Ion Interaction Theory (SIT) and an extended Debye-Hückel type equation.Being Pregabalin an emerging contaminant, it was interesting to investigate its distribution in presence of the investigated metal cations in aqueous solution simulating both biological fluid (urine) and natural water (seawater).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107411"},"PeriodicalIF":2.2,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554665","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

Oiling out and solubility measurement, molecular simulation and thermodynamic properties of d-tagatose in four aqueous binary solvent systems at 283.15 to 323.15 K 283.15 至 323.15 K 温度下 d-塔格糖在四种水性二元溶剂体系中的出油和溶解度测量、分子模拟和热力学性质

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-24 DOI: 10.1016/j.jct.2024.107407

Yuan Zou , Jiaqi Luo , Xinyue Zhai , Yingchen Wang , Qiutong Zhang , Wenhao Yan , Chuncheng Shi , Qifan Su , Qiushuo Yu

{"title":"Oiling out and solubility measurement, molecular simulation and thermodynamic properties of d-tagatose in four aqueous binary solvent systems at 283.15 to 323.15 K","authors":"Yuan Zou , Jiaqi Luo , Xinyue Zhai , Yingchen Wang , Qiutong Zhang , Wenhao Yan , Chuncheng Shi , Qifan Su , Qiushuo Yu","doi":"10.1016/j.jct.2024.107407","DOIUrl":"10.1016/j.jct.2024.107407","url":null,"abstract":"<div><div>Solubility of D-Tagatose in four aqueous binary solvent systems from 278.15 K to 323.15 K was determined using the anti-solvent assisted gravimetric method. The solubility increases with temperature in all four binary solvents, with water, a good solvent, exhibiting a similar trend. In addition, the dissolution process generally follows the ’like dissolves like’ rule. The study indicates that the oiling out occurs when water exhibits a high molar fraction in water + 1-propanol, and water + isopropanol. Furthermore, we study the charge of the molecule using the molecular electrostatic potential surface (MEPS), aiming to analyze the molecular interactions. Then, to explain the dissolution behaviors of D-tagatose, the radial distribution function (RDF) by molecular dynamics simulations (MD) revealed a strong correlation between solute–solvent interactions and solubility, with significant solvent–solvent interactions. The solubility data was correlated using the modified Apelblat equation, Van’t Hoff equation, λh equation, and Jouyban-Acree model, with demonstrating the high consistency in the data. Finally, the thermodynamic properties revealed that the dissolution process of D-Tagatose is endothermic, and entropy-driven based on all positive values for <span><math><mrow><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>H</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><mspace></mspace><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>S</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>G</mi></mrow><mi>o</mi></msup></mrow></math></span>.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107407"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654419","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 excess molar enthalpy dynamics in mixtures containing ethanol, methanol, and alkoxyethanols as biofuels for enhanced combustion performance 含有乙醇、甲醇和烷氧基乙醇的混合物中过量摩尔焓动态的热力学分析，作为生物燃料提高燃烧性能

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-24 DOI: 10.1016/j.jct.2024.107406

Houda Lifi , Rachid Aitbelale , Mohamed Lifi , Natalia Muñoz-Rujas , Fatima Ezzahrae M’hamdi. Alaoui , Fernando Aguilar

{"title":"Thermodynamic analysis of excess molar enthalpy dynamics in mixtures containing ethanol, methanol, and alkoxyethanols as biofuels for enhanced combustion performance","authors":"Houda Lifi , Rachid Aitbelale , Mohamed Lifi , Natalia Muñoz-Rujas , Fatima Ezzahrae M’hamdi. Alaoui , Fernando Aguilar","doi":"10.1016/j.jct.2024.107406","DOIUrl":"10.1016/j.jct.2024.107406","url":null,"abstract":"<div><div>The pressing need to find alternative fuels for environmental reasons has spurred the development of biofuels derived from biomass. These renewable energy sources reduce reliance on petroleum and lower greenhouse gas emissions. Ethanol and methanol are key biofuels that act as oxygenated additives, improving combustion efficiency and reducing air pollution. Ethanol, with its high oxygen content, boosts engine performance and cuts emissions, while methanol offers a cost-effective and versatile option. Research on alkoxyethanols-gasoline blends has shown substantial decreases in toxic pollutants, highlighting the importance of thermodynamic insights for advancing cleaner energy solutions. This study presents experimental data on excess molar enthalpies of fluid mixtures, encompassing ethanol and methanol combined with various alkoxyethanols, measured at two temperatures: 298.15 K and 313.15 K. Excess molar enthalpies were determined using a quasi-isothermal flow calorimeter at <em>p</em> = 0.1 MPa. Furthermore, the measured data were analyzed using a Redlich-Kister equation for fitting and correlated using Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) models. The molecular interactions and thermodynamic behavior of the various studied binary mixtures at different temperatures are thoroughly examined and discussed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107406"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554664","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

Surface tension measurement and modeling for ternary aqueous solutions of N, N-diethylethanolamine + 2-amino-2-methyl-1-propanol/piperazine + water at T = (293.15 to 318.15) K N, N-二乙基乙醇胺 + 2-氨基-2-甲基-1-丙醇/哌嗪 + 水的三元水溶液在 T = (293.15 至 318.15) K 时的表面张力测量与建模

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-24 DOI: 10.1016/j.jct.2024.107405

Xueli Zhou, Qingyuan Song, Yuhuan Chen, Fang Yang

{"title":"Surface tension measurement and modeling for ternary aqueous solutions of N, N-diethylethanolamine + 2-amino-2-methyl-1-propanol/piperazine + water at T = (293.15 to 318.15) K","authors":"Xueli Zhou, Qingyuan Song, Yuhuan Chen, Fang Yang","doi":"10.1016/j.jct.2024.107405","DOIUrl":"10.1016/j.jct.2024.107405","url":null,"abstract":"<div><div>The surface tensions of ternary aqueous mixtures composed of N, N-diethylethanolamine (DEEA) (1), 2-amino-2-methyl-1-propanol (AMP) or piperazine (PZ) (2) and H<sub>2</sub>O (3) was measured at temperatures ranging from (293.15 to 318.15) K and 101 kPa. The systems with mass fractions of <em>w</em><sub>1</sub> = (0.20, 0.25, 0.30 and 0.35) DEEA, and <em>w</em><sub>2</sub> = (0.02 to 0.10) AMP/PZ were investigated. According to the experimental data, the surface tension deviation (Δ<em>γ</em>) was obtained and the values were negative under the studied condition. Δ<em>γ</em> values were fitted using a polynomial based on the Scatchard model with the average absolute deviation (<em>AAD</em>) ＜ 0.099 mN∙m<sup>−1</sup> and the average relative deviations (<em>ARD</em>) ＜ 0.31 %. Moreover, the surface tension values were fitted using Fu-Li-Wang (FLW) and the extended Wilson models. The results revealed that both models can well correlate the surface tension as a function of temperature and composition. FLW model exhibited better fitting results with smaller <em>AAD</em> of less than 0.24 mN∙m<sup>−1</sup> and <em>ARD</em> less than 0.68 %, respectively. Additionally, surface enthalpy (<em>H<sup>γ</sup></em>) and surface entropy (<em>S<sup>γ</sup></em>) were estimated based on the temperature dependence of surface tension.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107405"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572562","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

Vaporization enthalpies of self-associated aromatic compounds at 298.15 K: A review of existing data and the features of heat capacity correction. Part III. Polyphenols, polyanilines and aminophenols 298.15 K 时自结合芳香族化合物的汽化焓：现有数据回顾与热容量修正的特点。第三部分.多酚、多苯胺和氨基酚

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-22 DOI: 10.1016/j.jct.2024.107408

Dmitrii N. Bolmatenkov, Mikhail I. Yagofarov, Andrey A. Sokolov, Airat A. Notfullin, Boris N. Solomonov

引用次数: 0

Solubility of letrozole in eight pure and five mixed solvents: Measurement, thermodynamic and molecular simulation analysis 来曲唑在八种纯溶剂和五种混合溶剂中的溶解度：测量、热力学和分子模拟分析

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-22 DOI: 10.1016/j.jct.2024.107409

Yaxin Yi , Yue Xu , Min Wei, Zhiruo Li, Yini Wang, Xijian Liu, Lijuan Zhang, Haikuan Yuan, Jie Lu

{"title":"Solubility of letrozole in eight pure and five mixed solvents: Measurement, thermodynamic and molecular simulation analysis","authors":"Yaxin Yi , Yue Xu , Min Wei, Zhiruo Li, Yini Wang, Xijian Liu, Lijuan Zhang, Haikuan Yuan, Jie Lu","doi":"10.1016/j.jct.2024.107409","DOIUrl":"10.1016/j.jct.2024.107409","url":null,"abstract":"<div><div>In this work, the solubility of letrozole within eight single and five binary solvents was first systematically investigated at 283.15 K to 323.15 K via the gravimetric method. Subsequently, four thermodynamics formulas including modified Apelblat, <em>λh</em>, GSM and Jouyban-Acree were utilized to link the experimental outcomes of letrozole, all models achieved the good fitting performance and the <em>ARD</em>% was less than 2 %. The dissolvability of letrozole in chosen solvents exhibited a positive correlation with temperature, and co-solvency was observed in such mixed solvent systems as ethyl acetate + 1-propanol, and acetonitrile + 1-propanol. Furthermore, the sites of hydrogen bonding donor and acceptor of letrozole and solvents were analyzed through the molecular electrostatic potential surfaces (MEPs). Then solvent effect, solvation free energy and radial distribution function (RDF) analysis gained via molecular simulation were utilized to illuminate experimental phenomena, the outcomes manifested the polarity, cohesive energy density and other properties of solvents along with both solvent–solvent and solute–solvent interactions contributed differently to the dissolution processes. In the end, the apparent thermodynamic identities concerning letrozole within chosen solvent systems were computed under the van’t Hoff and Gibbs formulas, and outcomes showed that dissolution concerning letrozole was a procedure of endothermic and entropy mainly driven.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107409"},"PeriodicalIF":2.2,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533617","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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