Journal of Chemical & Engineering Data最新文献

{"title":"Experimental VLE Data and Thermodynamic Modeling of the Ethane + Hexafluoropropylene Oxide (HFPO) System","authors":"Kaleng Jim Chiyen,&nbsp;Marc Mulamba Tshibangu*,&nbsp;Christophe Coquelet and Deresh Ramjugernath,&nbsp;","doi":"10.1021/acs.jced.5c00236","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00236","url":null,"abstract":"<p >This study presents experimental vapor–liquid equilibrium (VLE) data for two fluorinated-based systems. Experimental VLE data for the R116 + propane system at 292.22 and 296.93 K were initially undertaken to validate the experimental setup and procedure. Subsequently, VLE data for the ethane + HFPO system were measured at five isotherms (283.39, 290.32, 298.67, 308.42, and 318.45 K), encompassing three below and two above the critical temperature of ethane, the more volatile component. The measurements were conducted using a static-analytical setup, with equilibrium-phase sampling performed via a capillary sampler and composition analysis carried out using gas chromatography. The uncertainties in the measurements were estimated to be within 0.07 K for temperature, 11 kPa for pressure, and 0.009 and 0.008 mole fractions for the liquid- and vapor-phase compositions, respectively. Thermodynamic modeling of VLE data for the two systems was undertaken using the homogeneous “Φ–Φ” approach, employing the Peng–Robinson equation of state with the Mathias–Copeman alpha function. A combination of the Wong–Sandler mixing rule with the nonrandom two-liquid activity coefficient model was utilized to account for fluid mixture behavior. This modeling approach yielded satisfactory results, as shown by AAD_<i>xy</i> and bias_<i>xy</i> values of less than 3%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3260–3272"},"PeriodicalIF":2.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826139","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":"Volumetric, Thermophysical, Thermodynamic, and Spectral Properties of Pseudobinary Mixtures of Dimethylbenzene Isomers (Xylol) + Butanone at T = (298 to 338 K): An Experimental Study with Complementary DFT Insights","authors":"Matheus Teixeira Dias,&nbsp; and ,&nbsp;Francisco Avelino*,&nbsp;","doi":"10.1021/acs.jced.5c00169","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00169","url":null,"abstract":"<p >This study comprehensively investigates the thermophysical, volumetric, and spectral properties of pseudobinary xylol + butanone mixtures. Experimental measurements, conducted at <i>T</i> = (298 to 338) K and xylol molar fractions (<i>x</i>₁= 0.0–1.0, Δ<i>x</i>₁ ≈ 0.1), included absolute density (ρ), dynamic (η) and kinematic viscosity (ν), viscosity deviation (Δη), excess molar volume (<i>V</i>_m^E), excess thermal expansion coefficient (α^E), and viscous flow excess properties (Δ<i>G</i>_m^‡,E, Δ<i>S</i>_m^‡,E, and Δ<i>H</i>_m^‡,E). Complementary density functional theory (DFT) simulations provided insights into geometric optimizations, molecular electrostatic potentials, and interaction energies. Results indicate that density and viscosity increase monotonically with the xylol content, reflecting enhanced London dispersion interactions and molecular packing efficiency. All excess properties (<i>V</i>_m^E, Δ<i>G</i>_m^‡,E, Δ<i>S</i>_m^‡,E, and Δ<i>H</i>_m^‡,E) exhibited negative deviations, signaling favorable dipole-induced dipole interactions and more efficient molecular packing within the mixture. Spectroscopic analyses (FTIR, UV–vis, and photoluminescence) supported these findings, revealing weak, noncovalent interactions and confirming the physical nature of the mixture. DFT calculations further correlated experimental observations with the electronic stability and interaction energies. These findings significantly advance the understanding of xylol + butanone systems, providing critical insights for solvent selection in polymer chemistry and optimizing industrial processes.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3084–3097"},"PeriodicalIF":2.1,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00169","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826079","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":"Cosphere Overlap Model and Hydration Dynamics in Aqueous Potassium Sorbate–Glucose Systems: A Volumetric and Acoustic Perspective","authors":"Vanita N. Kasar*,&nbsp;Jyoti J. Pekhale,&nbsp;Asha D. Pawar and Meenakshi V. Rathi*,&nbsp;","doi":"10.1021/acs.jced.5c00106","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00106","url":null,"abstract":"&lt;p &gt;Understanding solute–solvent interactions in multicomponent aqueous systems is crucial for applications in food preservation, pharmaceuticals, and biochemical formulations. This study investigates the hydration dynamics and molecular interactions in aqueous potassium sorbate–glucose systems using density and acoustic measurements as functions of temperature and ambient pressure. Several thermodynamic and acoustic parameters have been derived from experimentally measured density and sound velocity, including the apparent molar volume (&lt;i&gt;V&lt;/i&gt;&lt;sub&gt;2,ϕ&lt;/sub&gt;), apparent molar isentropic compressibility (&lt;i&gt;K&lt;/i&gt;s&lt;sub&gt;2,ϕ&lt;/sub&gt;); limiting apparent molar volume &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt; and limiting apparent molar isentropic compression &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt;. Additionally, limiting apparent molar volume of transfer &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;tr&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt; and isentropic compression of transfer &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;tr&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt;, were calculated. Further derived properties include partial molar expansibility &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt;, its temperature derivative &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mo&gt;∂&lt;/mo&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mo&gt;∂&lt;/mo&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/math&gt;, and interaction coefficients for pairs and (&lt;i&gt;V&lt;/i&gt;&lt;sub&gt;AB&lt;/sub&gt;, &lt;i&gt;K&lt;/i&gt;&lt;sub&gt;AB&lt;/sub&gt;, &lt;i&gt;V&lt;/i&gt;&lt;sub&gt;ABB&lt;/sub&gt;, &lt;i&gt;K&lt;/i&gt;&lt;sub&gt;ABB&lt;/sub&gt;), as well as hydration number (&lt;i&gt;n&lt;/i&gt;&lt;sub&gt;H&lt;/sub&gt;) and some empirical parameters. The cosphere overlap model was applied to explain the values of &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;tr&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/math&gt; and &lt;i&gt;&lt;/i&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;tr&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;ϕ&lt;/mi&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;∞&lt;/mo&gt;&lt;/mrow&gt;&lt;/msu","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3007–3023"},"PeriodicalIF":2.1,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826077","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 Study of Ionic Liquid Mixtures of 1-Hexyl-3-methylimidazolium Halide and Dimethyl Sulfoxide","authors":"Zhida Zuo,&nbsp;Bei Cao,&nbsp;Linghong Lu,&nbsp;Xiaohua Lu* and Xiaoyan Ji*,&nbsp;","doi":"10.1021/acs.jced.5c00184","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00184","url":null,"abstract":"<p >This study measured densities and viscosities of ionic liquid (IL) mixtures comprising 1-hexyl-3-methylimidazolium halides ([C₆mim][Halide], where Halide = Cl^–, Br^–, and I^–) with dimethyl sulfoxide (DMSO) (288.15–323.15 K) and enthalpies of mixing (Δ_<i>mix</i><i>H</i>) at 298.15 and 308.15 K. Excess volumes (<i>V</i>^<i>E</i>) and viscosity deviations (<i>Δη</i>) were calculated to investigate nonideal behavior. Negative <i>V</i>^<i>E</i> values indicate the formation of dense structures dominated by packing effects. <i>Δη</i> values suggest DMSO disrupts cation–anion interactions, causing deviations from ideality. Consistently negative Δ_<i>mix</i><i>H</i> values confirm strong ion–solvent interactions, with ([C₆mim]I + DMSO) showing the most negative Δ_<i>mix</i><i>H</i> values, attributed to stronger iodide–DMSO interactions and weaker cation–anion interactions. The nonrandom two-liquid model and Gibbs–Helmholtz equation successfully modeled Δ_<i>mix</i><i>H</i>, yielding ARDs of 3.9%, 4.5%, and 3.2%, respectively. Qualitative analysis with cosolvents (H₂O, MeOH, IPA) reveals the influences of cosolvent and anion on mixture properties. In organic solvents, <i>V</i>^<i>E</i> and <i>Δη</i> trends correlate with solvent molar volume and polarity. Specific interactions lead to unique <i>V</i>^<i>E</i> variations in DMSO mixtures, whereas extensive hydrogen bonding causes abnormal <i>V</i>^<i>E</i> and <i>Δη</i> trends in aqueous IL mixtures. Δ_<i>mix</i><i>H</i> variations reflect the competition between ion–solvent and cation–anion interactions, influenced by solvent dielectric constant, polarity, and anion size.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3112–3122"},"PeriodicalIF":2.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00184","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826082","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":"Thermodynamic Insights into 3-Acetylcoumarin Solubility in Cosolvent Mixtures of (Methanol, Ethanol, 1-Propanol) + 1,4-Dioxane","authors":"Hit Kardani,&nbsp;Prachi Patel,&nbsp;Roshani Solanki,&nbsp;Tilakrajsinh Rathod,&nbsp;Ankita Raijada,&nbsp;Priya Patel,&nbsp;Ravibhai Bhola*,&nbsp;Rizwan Ghumara* and Chirag Patel*,&nbsp;","doi":"10.1021/acs.jced.5c00097","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00097","url":null,"abstract":"<p >3-Acetylcoumarin (3AC) is a vital intermediate in pharmaceutical synthesis, particularly for the development of anticoagulant and antimicrobial agents. This study investigates the solubility characteristics of 3AC in binary solvent systems, specifically combinations of 1,4-dioxane with methanol, ethanol, and 1-propanol. The solubility was assessed over a temperature range of 288.15–328.15 K using gravimetric analysis, allowing for precise quantification of solute dissolution. Results demonstrated a consistent increase in solubility with rising temperatures, attributed to enhanced interactions and improved solute diffusion. The highest mole fraction solubility values observed were 0.0822 for 1,4-dioxane with methanol, 0.0518 for ethanol, and 0.0493 for 1-propanol at 328.15 K. The experimental mole fraction solubility data were correlated with various theoretical models, including Apelblat, Yaws, Van’t Hoff, modified Jouyban–Acree, and CNIBS/R–K models. The findings indicate that theoretical predictions closely align with experimental results, as evidenced by the small average relative deviation (ARD) and root-mean-square deviation (RMSD) values. Furthermore, Gibb’s Free energy and enthalpy were determined using Van’t Hoff equations. This investigation enhances our understanding of 3AC’s behavior in diverse solvent environments, facilitating optimized solvent selection for pharmaceutical applications and improving drug formulation processes.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3387–3401"},"PeriodicalIF":2.1,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826084","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":"Polymer vs Polyphenol Aqueous Biphasic Systems in the Extraction of Fe-Tannic Acid Nanocomposites and Sensing of H2O2","authors":"Seikh Asif,&nbsp;Tridib Banerjee,&nbsp;Laboni Das and Kamalika Sen*,&nbsp;","doi":"10.1021/acs.jced.5c00288","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00288","url":null,"abstract":"<p >Two polyphenols, tannic acid (TA) and gallic acid (GA), were introduced as aqueous phase-forming components. Three aqueous biphasic systems (ABSs) composed of polymers (PEG#6000, PPG#400, PEG-PPG-PEG block copolymer) against aqueous solutions of these polyphenols were generated. The phase diagrams were constructed using the node determination method at three different temperatures, with the corresponding binodal graphs using the Merchuk equation. The reducing and stabilizing properties of TA in the synthesis of Fe-TA nanocomposites, with manifold biological functionalities, were also explored. The newly designed PEG/TA biphasic system was used to extract this Fe-TA nanocomposite at different pH values and found to be maximum at pH 3. The polymer-rich phase of the PEG/TA biphasic system with prior addition of the Fe-TA nanocomposite was further utilized for H₂O₂ sensing using kinetic spectrophotometric studies, which was not observed in pure aqueous or pristine PEG media. The calibration curve depicted a good linear range from 145.1 to 361.9 nM with a limit of detection (LOD) and limit of quantification (LOQ) of 90.06 and 272.9 nM, respectively. The mechanism behind the sensing was also explored using dynamic light scattering (DLS) measurements, FTIR spectroscopy, and isothermal calorimetric (ITC) studies, and was found to be due to reverse micelle formation in the PEG-rich phase.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3319–3331"},"PeriodicalIF":2.1,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826062","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":"Uncovering the Solution Thermodynamic Properties of Esmolol Hydrochloride: Experiments and Molecular Simulations","authors":"Hongchang Wu,&nbsp;Ting Wang*,&nbsp;Di Wu,&nbsp;Yaoguang Feng,&nbsp;Linlin Shi,&nbsp;Ting Qin,&nbsp;Chuanhua Wu,&nbsp;Xin Huang*,&nbsp;Na Wang and Hongxun Hao,&nbsp;","doi":"10.1021/acs.jced.5c00305","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00305","url":null,"abstract":"<p >Esmolol hydrochloride (EH) is a highly selective β-adrenergic antagonist commonly employed in the management of atrial fibrillation and nodal tachycardia. In this work, the solubility of EH Form A in 12 organic solvents were measured and correlated with five thermodynamic models, and the fitting results were all satisfactory. Additionally, molecular simulations were employed to explore the mechanisms underlying the varying solubilities of EH, and Hirshfeld surface analysis (HS) was used to determine the internal interactions between the molecules. Besides, molecular electrostatic potential surface, radial distribution function, and solvation free energy were also performed. The findings demonstrate that the solubility is strongly influenced by the solute–solvent interaction strength. Finally, the dissolution thermodynamic properties of EH were calculated, which indicates that the dissolution process is endothermic, entropy-driven, and spontaneous.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3444–3457"},"PeriodicalIF":2.1,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826280","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":"Liquid–Liquid Equilibrium of Thermo-Sensitive Magnetic Ionic Liquid Aqueous Biphasic Systems with pH-Sensitive Copolymers at Different Temperatures","authors":"Tian Yao*,&nbsp;Jialin Liu,&nbsp;Baohua Liu and Jialing Song,&nbsp;","doi":"10.1021/acs.jced.5c00221","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00221","url":null,"abstract":"<p >Thermosensitive magnetic ionic liquid was applied to fabricate an aqueous biphasic system with pH-sensitive copolymers. These novel systems are responsive to an external magnetic field, enabling accelerated phase separation with the simple application of a magnet. The phase-forming reagents, comprising thermosensitive magnetic ionic liquid and pH-sensitive copolymers, can be effortlessly recovered through heating and pH adjustment, without the need for any use of organic solvents. In this study, liquid–liquid equilibrium data of the developed triple-responsive aqueous biphasic systems ([BMIMPPG₄₀₀BMIM][Tempo-OSO₃]₂ + different P_ADB + H₂O) at three different temperatures were determined under 0.1 MPa. The Merchuk equation was utilized to model the experimental binodal data, with all systems demonstrating satisfactory correlation performance. Higher temperatures were found to be beneficial for the formation of the aqueous biphasic system, and the phase-forming abilities of pH-sensitive copolymers are ranked in this order: P_ADB4.06 &gt; P_ADB4.7 &gt; P_ADB6.0. The tie-line data for different P_ADB at 298.15 K were ascertained and correlated by two empirical equations, both exhibiting good correlation performance. All of these measured liquid–liquid equilibrium data and the theoretical correlations of these green triple-responsive aqueous biphasic systems provide us a valuable reference for future endeavors in the field of extraction and purification.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3307–3318"},"PeriodicalIF":2.1,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826282","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":"Densities and Refractive Indices of Binary Mixtures of m-Cresol and Poly(ethylene glycol)s at T = 288.15–308.15 K and 96.5 kPa","authors":"Omer El-Amin Ahmed Adam*,&nbsp; and ,&nbsp;Amel Abdalla Hassan,&nbsp;","doi":"10.1021/acs.jced.5c00292","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00292","url":null,"abstract":"<p >In this work, the densities and refractive indices of binary mixtures of <i>m</i>-cresol with poly(ethylene glycol) (PEG) 200, PEG 300, and PEG 400 are measured at different temperatures (288.15, 293.15, 298.15, 303.15, and 308.15 K) and atmospheric pressures. Excess molar volume (<i>V</i>_m^E) and deviation in refractive index (Δ<i>n</i>_{x_D}) were calculated from the experimental data. Negative <i>V</i>_m^E values were observed for all mixtures, showing stronger heteromolecular interactions compared with homomolecular interactions. The extent of negative deviation in excess molar volume follows the order: PEG 400 &gt; PEG 300 &gt; PEG 200. Δ<i>n</i>_{x_D} values were negative for all binary mixtures across the entire composition range and temperatures studied. The Δ<i>n</i>_{x_D} values decrease with increasing temperature at a fixed composition for all systems. The Redlich–Kister-type polynomial equation is used to describe the excess molar volumes and deviations in refractive indices, leading to the estimation of binary coefficients and standard errors. Seven mixing rules (Arago–Biot, Dale–Gladstone, Lorentz–Lorenz, Heller, Weiner, Newton, and Eyring–John) were employed to calculate the refractive indices of the binary mixtures. The study provides insights into molecular interactions and the mixing behavior of m-cresol with different molecular weight PEGs, which is valuable for various industrial applications.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3216–3227"},"PeriodicalIF":2.1,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826061","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 Components, Phase Equilibria, and Extractive Salt Crystallization in the Ternary Lithium Chloride + Water + Triethylamine System from T = 293.15 to 363.15 K","authors":"Veronika Danilina,&nbsp;Dmitry Cherkasov*,&nbsp;Yana Klimova and Konstantin Ilin,&nbsp;","doi":"10.1021/acs.jced.5c00191","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00191","url":null,"abstract":"<p >Phase equilibria and the solubility of components in the system lithium chloride + water + triethylamine (TEA) were studied in the range 293.15–363.15 K by the visual polythermal method. In this temperature range, the constituent two-component system H₂O + TEA delaminates (LCST = 291.45 K), and the salt forms a crystal hydrate (LiCl·H₂O). The phase diagrams of the ternary system at 293.15, 323.15, and 363.15 K were plotted. LiCl·H₂O is in equilibrium with two liquid phases. The compositions of the equilibrium organic and aqueous phases of the monotectic state were established graphically. The salting-out effect of the salt crystal hydrate on water–amine mixtures is enhanced with increasing temperature. The coefficient of TEA distribution between the liquid phases of the monotectic state was calculated at eight temperatures. Based on our analysis of the plotted isothermal phase diagrams, the yield of LiCl·H₂O crystals in the range from 293.15 to 313.15 K was graphically estimated by the extractive crystallization method. The maximum yield of salt crystal hydrate (39.6%) falls on 70 wt % of the introduced TEA at 293.15 K. The obtained data on solubility and phase equilibria will be useful for optimizing technological processes involving lithium chloride.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3296–3306"},"PeriodicalIF":2.1,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826277","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}