Journal of Chemical & Engineering Data最新文献

{"title":"Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF)","authors":"Nicholas C. Craven,&nbsp;Ramanish Singh,&nbsp;Co D. Quach,&nbsp;Justin B. Gilmer,&nbsp;Brad Crawford,&nbsp;Eliseo Marin-Rimoldi,&nbsp;Ryan Smith,&nbsp;Ryan DeFever,&nbsp;Maxim S. Dyukov,&nbsp;Jenny W. Fothergill,&nbsp;Chris Jones,&nbsp;Timothy C. Moore,&nbsp;Brandon L. Butler,&nbsp;Joshua A. Anderson,&nbsp;Christopher R. Iacovella,&nbsp;Eric Jankowski,&nbsp;Edward J. Maginn,&nbsp;Jeffrey J. Potoff,&nbsp;Sharon C. Glotzer,&nbsp;Peter T. Cummings*,&nbsp;Clare McCabe* and J. Ilja Siepmann*,&nbsp;","doi":"10.1021/acs.jced.5c0001010.1021/acs.jced.5c00010","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00010https://doi.org/10.1021/acs.jced.5c00010","url":null,"abstract":"<p >Molecular simulations are increasingly used to predict thermophysical properties and explore molecular-level phenomena beyond modern imaging techniques. To make these tools accessible to nonexperts, several open-source molecular dynamics (MD) and Monte Carlo (MC) codes have been developed. However, using these tools is challenging, and concerns about the validity and reproducibility of the simulation data persist. In 2017, Schappals et al. reported a benchmarking study involving several research groups independently performing MD and MC simulations using different software to predict densities of alkanes using common molecular mechanics force fields [ <cite><i>J. Chem. Theory Comput.</i></cite> <span>2017</span>, 4270−4280]. Although the predicted densities were reasonably close (mostly within 1%), the data often fell outside of the combined statistical uncertainties of the different simulations. Schappals et al. concluded that there are unavoidable errors inherent to molecular simulations once a certain degree of complexity of the system is reached. The Molecular Simulation Design Framework (MoSDeF) is a workflow package designed to achieve TRUE (<u>T</u>ransparent, <u>R</u>eproducible, <u>U</u>sable-by-others, and <u>E</u>xtensible) simulation studies by standardizing the implementation of molecular models for various simulation engines. This work demonstrates that using MoSDeF to initialize a simulation workflow results in consistent predictions of system density, even while increasing model complexity.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2178–2199 2178–2199"},"PeriodicalIF":2.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.5c00010","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261222","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}

{"title":"Physicochemical Properties and Empirical Polarity Parameters of Lithium Salt-Based Deep Eutectic Solvents","authors":"Manish Kumar,&nbsp;Rajat Chauhan and Siddharth Pandey*,&nbsp;","doi":"10.1021/acs.jced.5c0015310.1021/acs.jced.5c00153","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00153https://doi.org/10.1021/acs.jced.5c00153","url":null,"abstract":"<p >Physicochemical properties of deep eutectic solvents (DESs) constituted of lithium <i>bis</i>(trifluoromethylsulfonyl)imide (LiTf₂N) as the H-bond acceptor (HBA) and three different H-bond donors (HBDs)─urea, acetamide, and 2,2,2-trifluoroacetamide─in (1:2), (1:3), and (1:4) mole ratios are investigated. The density of these DESs decreases linearly with increasing temperature within the 288–358 K range; it is higher for LiTf₂N/2,2,2-trifluoroacetamide in comparison to LiTf₂N/urea and LiTf₂N/acetamide. Density decreases linearly with increasing HBD per mole of LiTf₂N. The dynamic viscosity is highest for LiTf₂N/urea and lowest for LiTf₂N/2,2,2-trifluoroacetamide; it follows Vogel–Fulcher–Tammann (VFT) temperature dependence. With increasing HBD concentration, the dynamic viscosity of the DES decreases monotonically. Electrical conductivity, surface tension, and refractive index of these DESs at 298 K exhibit considerable variation with constituent and composition. The empirical solvent polarity parameter, <i>E_T^N</i> for all DESs within the investigated temperature range is close to or higher than one, implying these DESs to possess considerably high dipolarity/polarizability and/or HBD acidity. Kamlet–Taft empirical parameters─dipolarity/polarizability (π*), HBD acidity (α), and HBD basicity (β)─reveal that the LiTf₂N/urea DES exhibits the highest π*, followed by LiTf₂N/2,2,2-trifluoroacetamide and LiTf₂N/acetamide; the α is considerably higher for acetamide DES in comparison. The β values of these DESs are fairly low.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2358–2370 2358–2370"},"PeriodicalIF":2.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261143","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 of Indole-3-butyric Acid in 19 Monosolvents: Characterization, Determination, Molecular Simulations, and Model Correlation","authors":"Long Zhao,&nbsp;Xin Xing,&nbsp;Junjie Li,&nbsp;Min Ding,&nbsp;Yusheng Xiao,&nbsp;Peng Wang*,&nbsp;Linping Sun*,&nbsp;Yafeng Li* and Bingbing Li*,&nbsp;","doi":"10.1021/acs.jced.5c0011510.1021/acs.jced.5c00115","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00115https://doi.org/10.1021/acs.jced.5c00115","url":null,"abstract":"<p >Indole-3-butyric acid is a plant growth regulator, and the study of the solubility behavior of indole-3-butyric acid in monosolvents is necessary for its crystallization and isolation process. The solubility data of indole-3-butyric acid in 19 monosolvents (methanol, ethanol, <i>n</i>-propanol, <i>n</i>-butanol, <i>n</i>-pentanol, isopropanol, isobutanol, isopentanol, <i>sec</i>-butanol, methyl acetate, ethyl acetate, butyl acetate, isobutyl acetate, isopropyl acetate, <span>dl</span>-ethyl lactate, dimethyl carbonate, acetone, acetonitrile, and 2-butanone) were determined by the static gravimetric method, and the solubility ranged from 283.15 to 323.15 K. Its solubility in all the solvents studied increased with an increase in temperature. In addition, Hansen solubility parameters were employed to assess the solvency of the solvents, while molecular electrostatic potentials, interaction region indicator, and interaction energies were utilized to determine the internal interactions in indole-3-butyric acid solutions. The solvation behavior is primarily influenced by the solvent polarity (<i>E</i>_T(30)) and hydrogen bonding. Furthermore, the modified Apelblat model, Margules model, NRTL model, and UNIQUAC model were employed to correlate the solubility. Furthermore, the thermodynamic properties of the mixing of indole-3-butyric acid in these solvents were calculated by using the NRTL model.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2558–2573 2558–2573"},"PeriodicalIF":2.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261145","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 of Oxfendazole in 8 Pure Solvents and 2 Binary Solvents from 278.15 to 323.15 K","authors":"Changyuan Cheng,&nbsp;Chen jin,&nbsp;Boran Yang,&nbsp;Xueguo Liu,&nbsp;Zhaoyan Li,&nbsp;Tao Li*,&nbsp;Yu Li,&nbsp;Lingbo Qu and Baozeng Ren*,&nbsp;","doi":"10.1021/acs.jced.5c0008010.1021/acs.jced.5c00080","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00080https://doi.org/10.1021/acs.jced.5c00080","url":null,"abstract":"<p >Oxfendazole is a broad-spectrum anthelmintic that belongs to the class of benzimidazole derivatives. This study determined the solubility of oxfendazole in eight pure solvents (methanol, 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, diglyme, DMSO, DMF, and DMAC) and two binary mixed solvents (DMSO + ethanol and DMSO + acetone) over the temperature range of 278.15 to 323.15 K (with 5 K intervals). The results indicate that the solubility of oxfendazole in the selected solvents is positively correlated with the system temperature, and in the binary solvent systems, the solubility decreases with increasing mass fraction of the antisolvent. Furthermore, the measured solubility data were correlated using the modified Apelblat equation, λh model, Jouyban-Acree model, NRTL model, and UNIQUAC model, resulting in a good correlation between the predicted values and experimental values, with the modified Apelblat equation demonstrating the best correlated performance.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2523–2534 2523–2534"},"PeriodicalIF":2.0,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144260905","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":"Comprehensive Thermodynamic Model of Boron-Containing Brine Systems: Phase Diagram Experiments and Modeling for Quaternary K2B4O7–K2SO4–KCl–H2O System","authors":"Yifan Li,&nbsp;Sifan Wang,&nbsp;Jiangbo Chen and Huan Zhou*,&nbsp;","doi":"10.1021/acs.jced.5c0012010.1021/acs.jced.5c00120","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00120https://doi.org/10.1021/acs.jced.5c00120","url":null,"abstract":"<p >Boron-containing brines are widely distributed in nature, and within the pH range of salt lakes, B₄O₇^2– is one of the primary boron forms. To express the brine properties and phase equilibrium behavior of boron-containing brine systems, experiments and thermodynamic research based on the eNRTL framework were carried out. Tetraborate aqueous systems are focused in this study: (1) the phase diagram data of K₂B₄O₇–K₂SO₄–H₂O and K₂B₄O₇–K₂SO₄–KCl–H₂O systems at 298.15 and 323.15 K were experimentally determined; (2) the heat capacity of the B₄O₇^2– ion was determined via simultaneously fitting the thermodynamic property and solubility data of Li₂B₄O₇, Na₂B₄O₇ and K₂B₄O₇ aqueous systems; (3) the liquid parameters (interaction parameters between water–ionic pair and ionic pair–ionic pair) and solid parameters (<i></i><math><msub><mrow><mi>Δ</mi></mrow><mrow><mi>f</mi></mrow></msub><msubsup><mrow><mi>G</mi></mrow><mrow><mi>k</mi></mrow><mrow><mo>°</mo></mrow></msubsup></math>, <i></i><math><msub><mrow><mi>Δ</mi></mrow><mrow><mi>f</mi></mrow></msub><msubsup><mrow><mi>H</mi></mrow><mrow><mi>k</mi></mrow><mrow><mo>°</mo></mrow></msubsup></math>, <i></i><math><msubsup><mrow><mrow><mi>Δ</mi></mrow><mrow><mi>C</mi></mrow></mrow><mrow><mrow><mi>p</mi></mrow><mrow><mo>,</mo></mrow><mrow><mi>k</mi></mrow></mrow><mrow><mo>°</mo></mrow></msubsup></math>) for three binary systems (Li₂B₄O₇–H₂O, Na₂B₄O₇–H₂O, K₂B₄O₇–H₂O) and two ternary systems (K₂B₄O₇–K₂SO₄–H₂O, K₂B₄O₇–KCl–H₂O) were determined by fitting the multitemperature phase diagram data; and (4) the complete structures of the phase diagram for the ternary and quaternary systems were predicted. The results demonstrate that (1) the models can effectively describe the solution properties and solid–liquid phase equilibrium behavior of tetraborate-containing aqueous systems, (2) the parameters exhibit thermodynamic consistency, and (3) the predicted complete phase diagram is reasonable.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2333–2346 2333–2346"},"PeriodicalIF":2.0,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144260894","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":"Thorough Thermophysical Characterization of the Binary Mixture [P666,14][NTf2] + Ethanol","authors":"Pedro Velho*,&nbsp;Ricardo A. Oliveira and Eugénia A. Macedo*,&nbsp;","doi":"10.1021/acs.jced.5c0013610.1021/acs.jced.5c00136","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00136https://doi.org/10.1021/acs.jced.5c00136","url":null,"abstract":"<p >A robust knowledge of the thermophysical and thermochemical properties of mixtures containing ionic liquids is vital to promote the adoption of these chemicals in the recovery of valuable components, such as metallic ions, from waste. In this work, the liquid density, dynamic viscosity, shear stress, torque, electrical conductivity, and refractive index of binary mixtures composed of the phosphonium ionic liquid trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl) imide (usually known as [P_666,14][NTf₂] or [THTDP][NTf₂]) and ethanol were measured at different temperatures and 0.1 MPa. Liquid densities were accurately correlated by the Connors and Wright expression, presenting low standard deviations to experimental data and high determination coefficients (0.999984 &lt; <i>R</i>² &lt; 0.999988), while excess molar volumes were effectively represented by Redlich–Kister expansions (0.9841 &lt; <i>R</i>² &lt; 0.9869). On the other hand, dynamic viscosities were described using an Arrhenius linearization for binary mixtures (0.9611 &lt; <i>R</i>² &lt; 0.9995) and the Vogel–Fulcher–Tammann–Hesse (VFTH) equation for pure components (0.9972 &lt; <i>R</i>² &lt; 0.9975). Furthermore, the ionicity (or degree of dissociation, α) of the ionic liquid was determined using the Walden plot methodology, being practically independent of composition (0.134 &lt; α &lt; 0.191).</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2347–2357 2347–2357"},"PeriodicalIF":2.0,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144260896","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":"Exploration of the Solid–Liquid Equilibrium Characteristics of Oxalic Acid in 12 Solvents: Investigation into Solubility, Model Correlation, and Molecular Simulation","authors":"Ni Zhang,&nbsp;Jiang Gong,&nbsp;Hao Wang,&nbsp;Fengling Zheng,&nbsp;Hanqing Zhang,&nbsp;Weihan Shu,&nbsp;Zhoulin Hu,&nbsp;Jianwei Li and Chuancai Zhang*,&nbsp;","doi":"10.1021/acs.jced.4c0069710.1021/acs.jced.4c00697","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00697https://doi.org/10.1021/acs.jced.4c00697","url":null,"abstract":"<p >The solubility of oxalic acid in 12 solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, ethylene glycol, methyl acetate, ethyl acetate, acetonitrile, N,N-dimethylformamide, methyl methacrylate(MMA), and DI water) was quantified via gravimetry across 283.15–323.15 K. Our results indicate that the equilibrium solubility of oxalic acid in all investigated solvents exhibits a positive correlation with temperature. At 298.15 K, ethylene glycol and acetonitrile demonstrated maximum dissolution capacities in alcohol and nonalcohol categories, respectively, whereas n-butanol and MMA exhibited minimal values. Four thermodynamic models (modified Apelblat, λh, van’t Hoff, NRTL) were applied for data correlation, with the modified Apelblat model achieving optimal fit. Molecular electrostatic potential and Hirshfeld surface analyses revealed intermolecular interaction energies, while thermodynamic parameters (Δ_mix<i>G</i> &lt; 0, Δ_mix<i>H</i> &gt; 0, Δ_mix<i>S</i> &gt; 0) confirmed spontaneous, entropy-driven dissolution with endothermic characteristics. Atomic-level molecular dynamics simulations further decoded the solute–solvent affinity through radial distribution function analysis. These findings establish predictive models for crystallization optimization and mechanistically interpret solid–liquid equilibrium variations across solvent systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2477–2488 2477–2488"},"PeriodicalIF":2.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261103","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":"Determination and Correlation of the Solubility of 1,3,5-Trichloro-2,4-dinitrobenzene in 12 Pure Solvents at Temperatures Ranging from 278.15 to 318.15 K","authors":"Sha Bai,&nbsp;Xiang Pei,&nbsp;Yunzhang Liu,&nbsp;Yumin Yan,&nbsp;Jiagui Yan,&nbsp;Jianlong Wang* and Lizhen Chen,&nbsp;","doi":"10.1021/acs.jced.5c0009110.1021/acs.jced.5c00091","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00091https://doi.org/10.1021/acs.jced.5c00091","url":null,"abstract":"<p >1,3,5-Trichloro-2,4-dinitrobenzene (TCDNB) is an important intermediate for the synthesis of the explosive BTF, and its purity directly affects the synthesis and application of BTF. However, there are few reported data on the solubility of TCDNB in the literature. Considering the importance of solubility data in the refining process of TCDNB, the solubility of TCDNB in 12 pure solvents (methanol, ethanol, <i>n</i>-propanol, <i>n</i>-butanol, dichloromethane, trichloromethane, carbon tetrachloride, 1,2-dichloroethane, acetonitrile, acetone, methyl acetate, and ethyl acetate) was determined using the laser dynamic method within the temperature range of 278.15–318.15 K. The solubility data measured in pure solvents were fitted using the Apelblat equation, Yaws equation, van’t Hoff equation, Wilson model, and polynomial empirical equation. The equations and models fitted to the solubility data of TCDNB had an <i>R</i>² mean value of not less than 0.99 and an RMSD close to 0. The RMSD values of the five models were Wilson model (0.1993 × 10^–4) &gt; polynomial empirical equation (0.4657 × 10^–3) &gt; Apelblat equation (0.9736 × 10^–3) &gt; Yaws model (0.9827×10^–3) &gt; van’t Hoff equation (0.1986 × 10^–2). The fitted <i>R</i>² is polynomial empirical (0.9995) &gt; Wilson model (0.9977) &gt; Yaws model (0.9976) &gt; Apelblat equation (0.9976) &gt; van’t Hoff equation (0.9902). Combining RMSD and <i>R</i>², the PE equation and the Wilson model had the best fitting effect. This work provides basic data for further research on TCDNB.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2535–2548 2535–2548"},"PeriodicalIF":2.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261105","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":"Investigation of Thermodynamic and Spectroscopic Interactions in Sodium Salicylate Solutions with Sodium Salts at Varying Temperatures","authors":"Mashahid Hussain Choudhary,&nbsp;Nabaparna Chakraborty* and Kailash Chandra Juglan,&nbsp;","doi":"10.1021/acs.jced.5c0011410.1021/acs.jced.5c00114","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00114https://doi.org/10.1021/acs.jced.5c00114","url":null,"abstract":"<p >The current study examines the thermodynamic behavior of ternary solutions containing sodium salicylate, with sodium chloride (NaCl) and sodium Sulfate (Na₂SO₄). Density and sound velocity measurements were conducted over a temperature span of (288.15 to 318.15 K) at a frequency 3 MHz and 0.1 MPa. With density data, <i>V</i>_ϕ (apparent molar volume), <i>V</i>_ϕ⁰ (partial molar volume), and transfer molar volume (Δ<i>V</i>_ϕ⁰) were determined, while sound velocity data were used to compute apparent and partial isentropic compressibilities (<i>K</i>_ϕ,s and <i>K</i>_ϕ,s⁰). The analysis of pair and triplet interaction coefficients, with derivative properties such as <i></i><math><msub><mrow><mo>(</mo><mo>∂</mo><msubsup><mi>E</mi><mi>ϕ</mi><mn>0</mn></msubsup><mo>/</mo><mo>∂</mo><mi>T</mi><mo>)</mo></mrow><mi>p</mi></msub></math>, provided insights into solute–solute along with solute–solvent interactions, determining the structure-making or structure-breaking nature of the solutes in the system. The results were further analyzed using the cosphere overlap model, and McMillan-Mayer theory which explains the influence of solute aggregation on volumetric and acoustic properties. Additionally, FTIR spectroscopy was performed on sodium salicylate solutions with NaCl and Na₂SO₄ to investigate molecular interactions. The findings contribute to a better understanding of the physicochemical properties of these ternary systems, which are relevant to applications in chemical and material sciences.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2316–2332 2316–2332"},"PeriodicalIF":2.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261104","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":"Isobaric Vapor–Liquid Equilibrium Data for the Near-Boiling System 1,2,4-Trimethylbenzene + 1,3,5-Trimethylbenzene + Dimethyl Sulfoxide or Sulfolane at 101.3 kPa","authors":"Zhongyuan Zhai,&nbsp;Qiang Zhang,&nbsp;Lidong Zhao and Xiaohong Wang*,&nbsp;","doi":"10.1021/acs.jced.5c0002110.1021/acs.jced.5c00021","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00021https://doi.org/10.1021/acs.jced.5c00021","url":null,"abstract":"<p >For the separation of 1,3,5-trimethylbenzene (1,3,5-TMB) and 1,2,4-trimethylbenzene (1,2,4-TMB), dimethyl sulfoxide (DMSO) and sulfolane were chosen as solvents. The vapor–liquid-phase equilibrium (VLE) data of the binary systems 1,3,5-TMB + 1,2,4-TMB, 1,3,5-TMB + DMSO, 1,2,4-TMB + DMSO, 1,3,5-TMB + sulfolane, and 1,2,4-TMB + sulfolane were determined at 437.78 to 560.32 K and 101.3 kPa. The data were tested for thermodynamic consistency by the Herington method and the Wisniak L–W method. The VLE data were correlated by using Wilson, NRTL, and UNIQUAC thermodynamic models, and the binary interaction parameters of the three thermodynamic models were obtained. By analyzing the thermodynamic parameters and their RMSD and AAD, it was found that the NRTL model is more accurate and can be used to simulate systems containing 1,3,5-TMB, 1,2,4-TMB, DMSO, and sulfolane. The ternary VLE data of 1,3,5-TMB + 1,2,4-TMB + solvents were measured and compared with the predicted data of the NRTL model, and it was found that the predicted results were consistent with the experimental results. The research results proved that the two solvents, DMSO and sulfolane, greatly improved the separation of the 1,3,5-TMB + 1,2,4-TMB system, with sulfolane being more effective. The present work provides reliable basic data for the process development of the 1,3,5-TMB + 1,2,4-TMB system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2386–2400 2386–2400"},"PeriodicalIF":2.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261056","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}