Journal of Chemical Thermodynamics最新文献

A simplified method for enhanced accuracy in calculating adsorption thermodynamic parameters 一种提高吸附热力学参数计算精度的简化方法

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-05-22 DOI: 10.1016/j.jct.2025.107517

Tijana Ivanović , Tijana Tomović , Daniela Popović , Jelena Miladinović , Mouad Arrad , Zoran Miladinović

{"title":"A simplified method for enhanced accuracy in calculating adsorption thermodynamic parameters","authors":"Tijana Ivanović , Tijana Tomović , Daniela Popović , Jelena Miladinović , Mouad Arrad , Zoran Miladinović","doi":"10.1016/j.jct.2025.107517","DOIUrl":"10.1016/j.jct.2025.107517","url":null,"abstract":"<div><div>This study investigates the thermodynamic parameters of phosphate adsorption on activated carbon using the Pitzer ion-interaction model. The adsorption data were analyzed using the Langmuir and Sips models, both providing satisfactory fits. Maximum adsorption (plateau) occurred at an equilibrium phosphate concentration of 60.8 mmol⋅ dm<sup>−3</sup> (pH = 5.1), with an adsorption capacity of 7.03 mmol⋅g<sup>−1</sup>. The Pitzer model was used to calculate the activity coefficient of phosphates, considering the influence of all ions in the solution on the adsorption plateau. The maximum degree of dissociation of H₂PO₄<sup>-</sup>(aq) ions was determined to be <em>x</em><sub>d</sub>(2) = 0.0026, taking hydrolysis into account. The activity coefficient of KH₂PO₄ in the mixed solution {K₂HPO₄ + KH₂PO₄ + H₃PO₄}(aq) was found to be <em>γ</em><sub>±</sub> = 0.7788, while in a pure KH₂PO₄ solution at the same ionic strength corresponding to the plateau, it is <em>γ</em><sub>±</sub> = 0.7790. Given the minor difference in activity coefficient, the mixed solution could be approximated as a pure KH₂PO₄(aq) for thermodynamic analysis, which greatly simplified the calculations. The Gibbs free energy was Δ<em>G</em><sub>L</sub>  = − 9.620 ± 0.004 (kJ⋅mol<sup>−1</sup>) and further refinement using phosphate activity coefficient gave Δ<em>G</em><sub>a</sub> <!--> = −10.235 ± 0.007 (kJ⋅mol<sup>−1</sup>). The absolute differences in adsorption energy were approximately 7 % (Langmuir) and 6 % (Sips), highlighting the importance of considering ionic activities.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107517"},"PeriodicalIF":2.2,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144138152","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

Quaternary and its sub-ternary systems of 4-formylbenzoic acid + p-toluic acid + p-phthalic acid + N,N-dimethylformamide: Phase diagrams and DFT studies on adduct of p-phthalic acid with N,N-dimethylformamide 4-甲酰苯甲酸+对苯甲酸+对邻苯二甲酸+ N，N-二甲基甲酰胺的四元及其亚三元体系：对邻苯二甲酸与N，N-二甲基甲酰胺加合物的相图和DFT研究

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-05-17 DOI: 10.1016/j.jct.2025.107514

Min Zheng , Hongkun Zhao

{"title":"Quaternary and its sub-ternary systems of 4-formylbenzoic acid + p-toluic acid + p-phthalic acid + N,N-dimethylformamide: Phase diagrams and DFT studies on adduct of p-phthalic acid with N,N-dimethylformamide","authors":"Min Zheng , Hongkun Zhao","doi":"10.1016/j.jct.2025.107514","DOIUrl":"10.1016/j.jct.2025.107514","url":null,"abstract":"<div><div>The equilibrated solubility of the three systems <em>p</em>-phthalic acid (PTA) + <em>p</em>-toluic acid (<em>p</em>-TLA) + <em>N,N</em>-dimethylformamide (DMF), PTA + 4-formylbenzoic acid (4-FBA) + DMF, and <em>p</em>-TLA + 4-FBA + DMF at 298.15 K, 323.15 K and 353.15 K, as well as the quaternary system PTA + <em>p</em>-TLA + 4-FBA + DMF at 298.15 K, was ascertained through experimentation by a Schreinemakers' wet residue method under <em>p</em> = 101.0 kPa. One quaternary isothermal phase diagram and nine ternary isothermal phase diagrams were developed based on the solubility obtained herein. Two distinct neat compounds were produced in ternary systems, comprising the PTA·2DMF adduct (mole ratio of PTA to DMF, 1:2) at 323.15 K and 298.15 K, or PTA at a temperature of 353.15 K, along with <em>p</em>-TLA in the PTA + <em>p</em>-TLA + DMF system; 4-FBA and <em>p</em>-TLA in the 4-FBA + <em>p</em>-TLA + DMF system; and the PTA·2DMF adduct at 298.15 K and 323.15 K, or PTA at 353.15 K, combined with 4-FBA in the PTA + 4-FBA + DMF system. The adduct PTA·2DMF was observed at temperatures below 323.15 K for PTA in DMF. Each diagram for ternary systems comprised two cosaturated point curves, one cosaturated point, and three crystalline regions. The ternary and quaternary phase diagrams presented in this study may serve as a foundation for the separation of PTA from <em>p</em>-TLA, 4-FBA, and PTA mixtures. The formation of the PTAˑ2DMF adduct involves favorable weak interactions, specifically hydrogen bonds and van der Waals forces, as analyzed through the Hirshfeld partitions-based independent gradient model, electron density difference maps, density differences, ELF difference maps, and 2D fingerprint plot analysis.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107514"},"PeriodicalIF":2.2,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089731","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

Equilibrium solubilities, model analysis, solvent effect, and thermodynamic properties of 5-amino-1,3,4-thiadiazole-2-thiol in thirteen organic mono-solvents 5-氨基-1,3,4-噻二唑-2-硫醇在13种有机单溶剂中的平衡溶解度、模型分析、溶剂效应和热力学性质

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-05-12 DOI: 10.1016/j.jct.2025.107513

Maoyuan Liu , Chenru Pei , Liwen Wu , Yaqi Han , Yifan Zhang , Wenguo Xing , Shuai Yu , Fumin Xue

{"title":"Equilibrium solubilities, model analysis, solvent effect, and thermodynamic properties of 5-amino-1,3,4-thiadiazole-2-thiol in thirteen organic mono-solvents","authors":"Maoyuan Liu , Chenru Pei , Liwen Wu , Yaqi Han , Yifan Zhang , Wenguo Xing , Shuai Yu , Fumin Xue","doi":"10.1016/j.jct.2025.107513","DOIUrl":"10.1016/j.jct.2025.107513","url":null,"abstract":"<div><div>The solubility of 5-Amino-1,3,4-thiadiazole-2-thiol (AMTD) in 13 kinds of mono- solvents (including methanol, ethanol, <em>n</em>-propanol, <em>i</em>-propanol, <em>n</em>-butanol, <em>i</em>-butanol, <em>s</em>-butanol, methyl acetate, ethyl acetate, propyl acetate, butyl acetate, acetone and cyclohexanone) were measured by a gravimetric method at different temperatures. The solubility of AMTD in different solvents increases with the increase of temperature. AMTD solubility sequence in the alcohol solvent is: methanol > ethanol > <em>s</em>-butanol > <em>i</em>-propanol > <em>n</em>-propanol > <em>n</em>-butanol > <em>i</em>-butanol. In the ester reagent, the solubility order is: methyl acetate > ethyl acetate > propyl acetate > butyl acetate. In keto solvents, AMTD is more soluble. The solubility data were fitted with the modified Apelblat model, Yaws model, and van't Hoff model. <em>RAD</em> and <em>RMSD</em> are all less than 0.86 × 10<sup>−2</sup> and 9.84 × 10<sup>−3</sup>, respectively. Hansen solubility parameters and KAT-LSER model were used to study the solute-solvent interaction and solvent effect. Hirshfeld surface analysis and molecular electrostatic potential surface analysis were selected to investigate the intermolecular interactions of solute and solvent. The thermodynamic data of AMTD dissolution process were calculated according to the van't Hoff model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107513"},"PeriodicalIF":2.2,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947433","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

Accurate density measurements of CO2 at the vicinity of the critical point by a single-sinker densimeter 用单沉式密度计在临界点附近精确测量CO2密度

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-05-07 DOI: 10.1016/j.jct.2025.107512

Kang Qing , Liu Xu , Erqi Wang , Zhen Yang , Zhe Wang , Xiaoxian Yang , Yuanyuan Duan

{"title":"Accurate density measurements of CO2 at the vicinity of the critical point by a single-sinker densimeter","authors":"Kang Qing , Liu Xu , Erqi Wang , Zhen Yang , Zhe Wang , Xiaoxian Yang , Yuanyuan Duan","doi":"10.1016/j.jct.2025.107512","DOIUrl":"10.1016/j.jct.2025.107512","url":null,"abstract":"<div><div>This study presents a renovated single-sinker magnetic suspension densimeter system for density measurements at temperature from 298.15 to 423.15 K and pressure up to 35 MPa. The expanded uncertainties (<em>k</em> = 2) are 25 mK for temperature, 4 kPa for pressure, and 0.05 % for density. The system was first used to measure density of nitrogen at temperature from 308.15 to 423.15 K and pressure up to 20 MPa, yielding an average absolute relative deviation of 0.05 % compared to the reference multi-parameter equation of state (EoS) of Span and Wagner. Density of carbon dioxide was then measured mainly at the vicinity of the critical point, where the reference EoS deviates from data in literature. Vapor pressure and liquid density at saturated conditions were also determined. The new experimental data were compared to data from literature, the reference EoS of Span and Wagner and the crossover EoS with strict asymptotic singular behavior and critical exponent at critical point by Yang et al. The results shows that the new data generally yield good agreement with most of literature data, while both EoS underestimate density at the vicinity of the critical point. The EoS of Yang et al., as compared to EoS of Span and Wagner, provides a more accurate description of critical-point behavior while yielding similar accuracy in density and pressure calculation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107512"},"PeriodicalIF":2.2,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929054","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

VLE of binary mixtures of tri-substituted imidazolium ionic liquids with ethanol or water: Experimental and molecular-level insights 三取代咪唑离子液体与乙醇或水二元混合物的VLE：实验和分子水平的见解

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-04-28 DOI: 10.1016/j.jct.2025.107504

Jingli Han , Yu Cui , Alexandra Elena Plesu Popescu , Jordi Bonet Ruiz , Joan Llorens Llacuna

{"title":"VLE of binary mixtures of tri-substituted imidazolium ionic liquids with ethanol or water: Experimental and molecular-level insights","authors":"Jingli Han , Yu Cui , Alexandra Elena Plesu Popescu , Jordi Bonet Ruiz , Joan Llorens Llacuna","doi":"10.1016/j.jct.2025.107504","DOIUrl":"10.1016/j.jct.2025.107504","url":null,"abstract":"<div><div>This study investigates the vapor-liquid equilibrium behavior of binary mixtures comprising tri-substituted imidazolium ionic liquids with either ethanol or water, combining experimental analysis with molecular-level insights. The ionic liquids used in this research are 1-ethyl-2,3-dimethylimidazolium bromide ([C<sub>2</sub>MMIm][Br]) and 1-ethyl-2,3-dimethylimidazolium chloride ([C<sub>2</sub>MMIm][Cl]). The investigation focuses on the effects of temperature, the type of ionic liquid, and the amount of ionic liquid added on the vapor pressure of these binary systems. The experimental data are fitted using the NRTL, Electrolyte NRTL and Wilson models to determine the binary interaction parameters. Furthermore, this study evaluates the influence of different ionic liquids on the vapor pressure of the binary systems to assess the strength of intermolecular interactions between the ionic liquids and ethanol or water. Molecular-level analyses, including surface charge density, dipole moment, and excess enthalpy, are conducted using the COSMO-RS model to explore the interactions between the ionic liquids and solvents, thereby providing theoretical insights into the phase equilibrium behavior. These investigations offer fundamental data essential for the engineering design and large-scale application of ionic liquid extractive distillation processes.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107504"},"PeriodicalIF":2.2,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898598","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

Molecular interaction and esterase activity of bovine serum albumin with Pazopanib using multi-spectroscopic techniques and molecular docking 利用多光谱技术和分子对接研究牛血清白蛋白与帕唑帕尼的分子相互作用和酯酶活性

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-04-25 DOI: 10.1016/j.jct.2025.107503

Ankita Jalan, Madhumita Patar, N. Shaemningwar Moyon

{"title":"Molecular interaction and esterase activity of bovine serum albumin with Pazopanib using multi-spectroscopic techniques and molecular docking","authors":"Ankita Jalan, Madhumita Patar, N. Shaemningwar Moyon","doi":"10.1016/j.jct.2025.107503","DOIUrl":"10.1016/j.jct.2025.107503","url":null,"abstract":"<div><div>This work delves into the binding dynamics of a promising anti-cancer drug Pazopanib (PZB) with bovine serum albumin (BSA), a mammalian plasma protein carrier with incredible ligand-binding properties. PZB is a tyrosine kinase inhibitor (TKI) used as a monotherapy against advanced renal cell carcinoma, soft tissue sarcoma, and liver fibrosis. Drug-albumin interactions vary with concentration, affecting drug efficacy and toxicity. Herein, we have investigated the binding mechanism of PZB with BSA at higher drug concentrations (5 × 10<sup>−6</sup> mol/kg - 4 × 10<sup>−5</sup> mol/kg) than albumin (3 × 10<sup>−6</sup> mol/kg) using techniques like absorption, steady-state fluorescence, FRET, FT-IR, synchronous fluorescence, CD, and molecular docking. The intrinsic BSA fluorescence quenches with gradual increase in concentration of PZB via static quenching. The binding constant was found to be moderate (6.497 × 10<sup>4</sup> mol <sup>−1</sup>.kg) and it has only one binding site. The Förster distance (<em>r</em>) indicated probable transfer of energy between the donor BSA and acceptor PZB. The major interacting forces are hydrophobic forces and hydrogen bonding. Conformational change in the protein framework was revealed from synchronous fluorescence, FT-IR, and CD studies. Competitive binding experiments as well as docking studies suggest that PZB binds to site I (subdomain IIA) of BSA. The increase in kinetic parameters reveals that the catalytic efficiency of BSA is enhanced on PZB interaction.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"208 ","pages":"Article 107503"},"PeriodicalIF":2.2,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888210","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

Volumetric properties modeling of unsaturated solutions in the Li–Na–K–Cl–H2O system from 288.15 to 323.15 K and at 101.3 kPa using the Pitzer equations 288.15 ~ 323.15 K和101.3 kPa下Li-Na-K-Cl-H2O体系中不饱和溶液的体积性质用Pitzer方程建模

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-04-23 DOI: 10.1016/j.jct.2025.107501

Aldo N. Fuentes , José D. Arriagada , Yecid P. Jiménez , Jesús M. Casas , Francisca J. Justel

{"title":"Volumetric properties modeling of unsaturated solutions in the Li–Na–K–Cl–H2O system from 288.15 to 323.15 K and at 101.3 kPa using the Pitzer equations","authors":"Aldo N. Fuentes , José D. Arriagada , Yecid P. Jiménez , Jesús M. Casas , Francisca J. Justel","doi":"10.1016/j.jct.2025.107501","DOIUrl":"10.1016/j.jct.2025.107501","url":null,"abstract":"<div><div>This work presents a modeling approach to describe the volumetric properties of unsaturated solutions in the quaternary Li–Na–K–Cl–H<sub>2</sub>O system from 288.15 to 323.15 K and at 101.3 kPa using the Pitzer equations. This system is a key component of the electrolytic environment found in brines extracted from the Salar de Atacama in Chile, which are used to produce lithium compounds.</div><div>The densities measured in this study, validated against data from the literature, showed trends consistent with changes in concentration and temperature, where KCl(aq) exerts the greatest influence on solution density.</div><div>New volumetric parameters for the LiCl – H<sub>2</sub>O system at 323.15 K were obtained, and volumetric interaction coefficients in ternary mixtures were determined as a function of temperature, thereby expanding the existing database. The resulting standard deviations were low (below 1 %), demonstrating the model robustness in predicting volumetric properties for complex multi–component systems.</div><div>The volumes of mixing analysis revealed significant structural changes in these solutions: NaCl(aq) and LiCl(aq) act as structure breakers of water, while KCl(aq) exhibits dual behavior depending on the solution composition and total ionic strength. This information is valuable for understanding the structural nature of concentrated solutions and their impact on industrial processes to produce lithium compounds from brines.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107501"},"PeriodicalIF":2.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876518","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

Freezing point depression in the binary NaVO3–H2O and NH4VO3–H2O Systems at p=0.1MPa p=0.1MPa时NaVO3-H2O和NH4VO3-H2O二元体系凝固点下降

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-04-22 DOI: 10.1016/j.jct.2025.107491

Mikael A.E. Manninen, Tuomas J. Vielma, Ulla M. Lassi

{"title":"Freezing point depression in the binary NaVO3–H2O and NH4VO3–H2O Systems at p=0.1MPa","authors":"Mikael A.E. Manninen, Tuomas J. Vielma, Ulla M. Lassi","doi":"10.1016/j.jct.2025.107491","DOIUrl":"10.1016/j.jct.2025.107491","url":null,"abstract":"<div><div>The freezing point depressions in the <figure><img></figure> and <figure><img></figure> systems have been determined at <span><math><mrow><mi>p</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>1</mn><mspace></mspace><mstyle><mi>M</mi><mi>P</mi><mi>a</mi></mstyle></mrow></math></span> from molalities of ca. <span><math><mrow><mn>0</mn><mo>.</mo><mn>005</mn><mspace></mspace><msup><mrow><mstyle><mi>m</mi><mi>o</mi><mi>l</mi><mspace></mspace><mi>k</mi><mi>g</mi></mstyle></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> up to near saturation. The present data significantly expand the almost non-existent database of excess thermodynamic properties of binary <figure><img></figure> systems. The data could be explained within their experimental uncertainties by a thermodynamic model considering the association of the dihydrogenvanadate ion ( <figure><img></figure> ) to <figure><img></figure> and representing the excess Gibbs free energy (<span><math><msup><mrow><mi>G</mi></mrow><mrow><mi>Ex</mi></mrow></msup></math></span>) by the Pitzer equations with two adjustable parameters. The magnitudes of the determined parameters for the second virial coefficient of <figure><img></figure> - <figure><img></figure> interaction were typical for 4-1 electrolytes. The same model could describe also the data for the <figure><img></figure> system as even the saturated solution is sufficiently dilute that the contribution of short range interactions to <span><math><msup><mrow><mi>G</mi></mrow><mrow><mi>Ex</mi></mrow></msup></math></span> is small.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"207 ","pages":"Article 107491"},"PeriodicalIF":2.2,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876517","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 studies of binary liquid mixtures of 2-(2-butoxyethoxy) ethanol with diisopropylamine, di-n-butylamine and tri-n-butylamine at 298.15, 303.15 and 308.15 K 298.15、303.15和308.15 K下2-（2-丁氧乙氧基）乙醇与二异丙胺、二正丁胺和三正丁胺二元液体混合物的热力学研究

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2025-04-21 DOI: 10.1016/j.jct.2025.107488

Likhish Dhingra, Gyan Prakash Dubey

引用次数: 0

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 : 2025-04-17 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":"2025-04-17","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