Journal of Chemical & Engineering Data最新文献_第7页

A Deep Insight Into the Thermodynamic Properties and Internal Interaction of Ether-Based Ionic Liquids with GBL Binary Mixtures 醚基离子液体与GBL二元混合物热力学性质及内部相互作用的深入研究

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-08-01 DOI: 10.1021/acs.jced.6c00086

Qingguo Zhang, Zhixu Zhang, Jian Wang

{"title":"A Deep Insight Into the Thermodynamic Properties and Internal Interaction of Ether-Based Ionic Liquids with GBL Binary Mixtures","authors":"Qingguo Zhang, Zhixu Zhang, Jian Wang","doi":"10.1021/acs.jced.6c00086","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00086","url":null,"abstract":"Ether-based ionic liquids (ILs) havereceived considerableattentionin the fields of electrochemistry and energy storage in recent years.However, the thermodynamic properties and microscopic interactionmechanisms of ether-based ionic liquid mixture systems still requiresystematic research. In this study, 1-(2-ethoxyethyl)-3-methylimidazoliumhexafluorophosphate salt ([C2OC2mim][PF6]) and 1-(2-ethoxyethyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imidesalt ([C2OC2mim][TFSI]) were synthesized. Thetemperatures of 5% mass loss of [C2OC2mim][PF6] and [C2OC2mim][TFSI] were 342 and384 °C, respectively. The density (ρ),surface tension (γ), and electrical conductivity(σ) of ILs + 1,4-butyrolactone (GBL) binarymixtures were measured. The excess molar volume (VE) of the binary mixtures exhibited the minimum negativedeviation at x ≈ 0.5. This phenomenon wasattributed to the formation of hydrogen bonds between ILs and GBL,and this interaction mechanism can also be explained through theoreticalcalculations of the interaction energies. The experimental surfacetensions for the binary mixtures exhibited excellent agreement withthe predicted surface tensions. The correlation between σ and T was investigated using the Vogel–Fulcher–Tammann(VFT) equation and the Arrhenius equation. The thermodynamic propertiesof the ether-based ionic liquid mixture system provided in this studycan help promote the design, thermodynamic properties, and applicationguidance and research of other functionalized ILs.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3252–3262"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148718494","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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Chiral Deep Eutectic Solvents: Hydrogen-Bond Characterization, Physical Properties, and Biomass Dissolution Performance 手性深共晶溶剂：氢键表征、物理性质和生物质溶解性能

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-16 DOI: 10.1021/acs.jced.6c00076

Zhengfeng Qi, Caiyun Mao, Kai Xu, Nan Zhang, Wentao Zhang, Ming Jiang, Qinqin Zhang, Mi Feng, Fei Xu

{"title":"Chiral Deep Eutectic Solvents: Hydrogen-Bond Characterization, Physical Properties, and Biomass Dissolution Performance","authors":"Zhengfeng Qi, Caiyun Mao, Kai Xu, Nan Zhang, Wentao Zhang, Ming Jiang, Qinqin Zhang, Mi Feng, Fei Xu","doi":"10.1021/acs.jced.6c00076","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00076","url":null,"abstract":"Thisstudy examines the effect of chiral centers on the physicochemicalproperties and solvation behavior of deep eutectic solvents (DESs)prepared from chiral or racemic acids and standard hydrogen-bond acceptors(HBAs). Circular dichroism spectroscopy, nuclear magnetic resonancespectroscopy, and Fourier transform infrared spectroscopy analysesconfirmed retention of hydrogen-bond donors (HBDs) chirality and revealedchirality-dependent hydrogen-bonding networks. DESs showed acidicpH (1.81–2.68), high densities (1.13392–1.35126 g·cm–3) and viscosities (16.940–1340.900 mPa·s)dependent on HBA/HBD type, ratio and chirality, with D-type DESs generallyexhibiting higher density and viscosity. Microcrystalline cellulose(MCC) solubility (1.8–59.5 wt %) generally increases with solventH-bond donor ability and polarity. d-glucose in aqueous DESsolutions exhibited pronounced chirality-dependent solvation withethylene glycol: l-malic acid (n:n = 4:1) displayed higher limiting apparent molar volumes(Vϕ0 = 115.39 to 118.38× 10–6 m3·mol–1) and negative concentration coefficients (Sv = −10.34 to −13.76 × 10–6 m3·mol–2·kg), whereas ethyleneglycol: d-malic acid (n:n = 4:1) had lower Vϕ0 (90.58–103.39 × 10–6 m3·mol–1) and positive Sv (15.58–49.45 × 10–6 m3·mol–2·kg) reflecting weaker, less orderedsolvation. This correlates with their MCC solubilities, with 4EG:L-Macand 4EG:D-Mac achieving 59.5 and 44.7 wt %, respectively. Overall,DES properties and solute–solvent interactions are governedby hydrogen bonding and stereochemistry, informing chiral solventdesign for biomass processing.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3238–3251"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148718503","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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Baicalein Solubility in Several Nonaqueous and Aqueous Mixtures and a Quantum Chemistry Investigation 黄芩素在几种非水和水混合物中的溶解度及量子化学研究

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-02 DOI: 10.1021/acs.jced.6c00247

Qiang Gao, Dong Ji, Yuan Cai

{"title":"Baicalein Solubility in Several Nonaqueous and Aqueous Mixtures and a Quantum Chemistry Investigation","authors":"Qiang Gao, Dong Ji, Yuan Cai","doi":"10.1021/acs.jced.6c00247","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00247","url":null,"abstract":"A technique,namely shake-flask, was applied in this work to experimentallydetermine the baicalein solubilities under isothermal conditions inmethanol/isopropanol + water and ethyl acetate + isopropanol/methanol/ethanolmixtures. Baicalein crystals did not show any transition or solvation,according to the analysis of XRD profiles. The solubility data obtainedhere were mathematically correlated through three models (Jouyban–Acree,van’t Hoff–Jouyban–Acree, and Extended HildebrandSolubility Approach), producing root-mean-square deviations of ≤5.70× 10–5. The inverse Kirkwood–Buff integralswere experienced herein to explore the preferred solvation of baicaleinat 298.15 K. Mixtures covering intermediate and rich methanol/isopropanolcompositions in methanol/isopropanol + water and ethyl acetate compositionsin ethyl acetate + isopropanol/methanol/ethanol had positive solvationparameters for baicalein, indicating that methanol/isopropanol preferentiallysolvated baicalein in aqueous solutions and ethyl acetate in ethylacetate + alcohol solutions. Additionally, the electrostatic propertiesof baicalein were revealed with the help of the molecular surfaceelectrostatic potential. The main targets of electrophilic and nucleophilicattack are the −C═O group and −OH group of thebaicalein molecule. An IGMH analysis illustrated the weak interactionsof baicalein and solvent species.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3658–3668"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729414","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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Speed of Sound and Derived Virial Coefficients of Difluoromethane (R32) + trans-1,3,3,3-Tetrafluoropropene (R1234ze(E)) and Difluoromethane (R32) + Hexafluoropropylene (R1216) Binary Mixtures in Vapor Phase 二氟甲烷(R32) +反式-1,3,3,3-四氟丙烯（R1234ze(E)）和二氟甲烷(R32) +六氟丙烯（R1216）二元气相混合物的声速和导出的维里系数

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-08-04 DOI: 10.1021/acs.jced.6c00282

Ying Tan, Zhen Yang, Xiayao Peng, Qiang Song, Yuanyuan Duan

{"title":"Speed of Sound and Derived Virial Coefficients of Difluoromethane (R32) + trans-1,3,3,3-Tetrafluoropropene (R1234ze(E)) and Difluoromethane (R32) + Hexafluoropropylene (R1216) Binary Mixtures in Vapor Phase","authors":"Ying Tan, Zhen Yang, Xiayao Peng, Qiang Song, Yuanyuan Duan","doi":"10.1021/acs.jced.6c00282","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00282","url":null,"abstract":"Binary mixtures of difluoromethane(R32) with hydrofluoroolefins(HFOs) possess excellent thermodynamic performance and low globalwarming potential, supporting the reduction of hydrofluorocarbons(HFCs) usage. In this work, the gaseous speed of sound was measuredfor R32 + trans-1,3,3,3-tetrafluoropropene (R1234ze(E))and R32 + hexafluoropropylene (R1216) at temperatures (303.15 to 363.15)K and pressures up to 1063 kPa, with relative expanded uncertainties(k = 2) of 0.022% and 0.026%, respectively. For R32+ R1234ze(E), comparisons with two dedicated models revealed oppositetrends: one model systematically overpredicted the speed of sound(positive bias), whereas the other underpredicted it (negative bias).This implies that both models require refinement for gas-phase thermodynamicproperties, especially for the gaseous speed of sound. A universalacoustic truncation virial equation was developed using critical parametersand molecular structure parameters. For R32 + R1234ze(E), within theexperimental range, this acoustic equation outperformed the two dedicatedmodels. For R32 + R1216, deviations between the acoustic virial equationand experimental data increased with pressure, suggesting inaccuraciesin the critical parameters and molecular structure parameters of R1216.Finally, acoustic virial coefficients were derived from the experimentalspeed of sound. These results provide essential benchmarks for developingand improving dedicated models for these mixtures.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3472–3488"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729520","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 Determination of the Ionization Constant of N,N-diethylhydroxylamine (DEHA) from 25 to 250 °C at 15 MPa N，N-二乙基羟胺（DEHA）在25 ~ 250℃、15 MPa电离常数的实验测定

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-30 DOI: 10.1021/acs.jced.6c00121

Sreedhanya Swaroop, Swaroop Sasidharanpillai, Peter R. Tremaine

{"title":"Experimental Determination of the Ionization Constant of N,N-diethylhydroxylamine (DEHA) from 25 to 250 °C at 15 MPa","authors":"Sreedhanya Swaroop, Swaroop Sasidharanpillai, Peter R. Tremaine","doi":"10.1021/acs.jced.6c00121","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00121","url":null,"abstract":"Ionization constants, Ka,H, for N,N-diethylhydroxylamine(DEHA) have beenmeasured under hydrothermal conditions, from 25 to 250 °C at15 MPa, using the thermally stable colorimetric pH indicator acridine.The measurements were carried out by UV–visible spectroscopyusing a high-temperature, high-pressure titanium flow cell with sapphirewindows. The use of flow minimized the effects of thermal decompositionbecause the data could be collected rapidly with short equilibrationtimes. NMR and Raman spectroscopic analysis of the quenched experimentalsolutions from 250 °C showed that the extent of DEHA decompositionin the experimental solution was minimal at the highest temperaturestudied. These are the first experimental values for the ionizationconstant of DEHA above 25 °C that have been reported. The experimentalvalues of pKa,H for DEHA were fitted usingthe simplified form of the extended van’t Hoff equation foran isocoulombic reaction and with Mesmer’s “Density”model to generate thermochemical parameters suitable for the EPRIMULTEQ chemical equilibrium model and other similar software usedto model water chemistry in nuclear reactor secondary coolant systemsand in fossil steam generating systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3372–3380"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729635","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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Systematic and Comparative Study on the Green Separation of Toluene-Alkanol Azeotropic Mixtures Using a Sustainable Deep Eutectic Solvent via Liquid–Liquid Equilibria 基于液-液平衡的可持续深度共晶溶剂对甲苯-烷醇共沸混合物绿色分离的系统比较研究

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-09 DOI: 10.1021/acs.jced.6c00257

Mohammad Alizadeh Sarami, Ali Ghanadzadeh Gilani, Neda Gilani, Niloofar Abedinzadeh

{"title":"Systematic and Comparative Study on the Green Separation of Toluene-Alkanol Azeotropic Mixtures Using a Sustainable Deep Eutectic Solvent via Liquid–Liquid Equilibria","authors":"Mohammad Alizadeh Sarami, Ali Ghanadzadeh Gilani, Neda Gilani, Niloofar Abedinzadeh","doi":"10.1021/acs.jced.6c00257","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00257","url":null,"abstract":"Inthis study, a deep eutectic solvent composed of choline chlorideand propylene glycol (ChCl:PG, 1:4 molar ratio) was prepared for extractingalkanols from toluene via liquid–liquid equilibrium (LLE) experimentsat 298.2 K and 101 kPa. A homologous series of alkanols (methanolto 1-pentanol) was selected to systematically investigate the influenceof alkyl chain length and polarity on intermolecular interactionsand the resulting LLE behavior of {toluene + (C1–C5) alkanols}binary azeotropic mixtures. The ChCl:PG DES exhibits good chemicalstability, low toxicity, high biodegradability, and aligns with greenchemistry principles, making it a sustainable, environmentally friendly,and economically viable solvent for industrial applications. Phasediagrams were constructed and the experimental tie-line data werecorrelated using the NRTL thermodynamic model, and the binary interactionparameters were determined accordingly. The consistency of the obtainedparameters was validated through topological analysis based on theGibbs tangent plane criterion. The reliability of the experimentaltie-line data was verified using the Othmer-Tobias correlation. Solutedistribution coefficients and selectivity values were subsequentlycalculated to evaluate the separation efficiency of the prepared DES.This work provides the first experimental LLE data for {toluene +C1–C5 alkanols + ChCl:PG} ternary systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3516–3531"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729675","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 Interactions in Dimethyl Carbonate and Adiponitrile Binary System: A Combined Thermodynamic, Spectroscopic, and Molecular Dynamics Study 碳酸二甲酯和己二腈二元体系中的分子相互作用：热力学、光谱和分子动力学的综合研究

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-27 DOI: 10.1021/acs.jced.6c00122

Lilei Zhang, Ye Wang, Xuanyi Ni, Mengxin Wang, Jingyuan Zhou, Yongsheng Qiu, Youzhu Bu, Qingxi Chen, Ning Ma

{"title":"Molecular Interactions in Dimethyl Carbonate and Adiponitrile Binary System: A Combined Thermodynamic, Spectroscopic, and Molecular Dynamics Study","authors":"Lilei Zhang, Ye Wang, Xuanyi Ni, Mengxin Wang, Jingyuan Zhou, Yongsheng Qiu, Youzhu Bu, Qingxi Chen, Ning Ma","doi":"10.1021/acs.jced.6c00122","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00122","url":null,"abstract":"This study presents a comprehensive investigation ofthe molecularinteractions in the binary system of dimethyl carbonate and adiponitrile(ADN) by integrating thermodynamic measurements, spectroscopic analyses,and molecular dynamics (MD) simulations. Experimental data on density,speed of sound, and refractive index were collected across a temperaturerange of 293.15 K–318.15 K, revealing significant nonidealmixing behavior, including negative excess molar volumes and positivedeviations in speed of sound and refractive index, which intensifywith rising temperature due to enhanced intermolecular interactions.MD simulations and spectroscopic evidence (Fourier transform infraredand 1H NMR) confirm the formation of weak C–H···Oand C–H···N hydrogen-bond-like contacts, providinga molecular-level explanation for the observed macroscopic properties.These findings underscore the role of specific dipole–dipoleand charge-transfer effects in governing the system’s behavior,offering valuable insights for applications in solvent design andmolecular engineering.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3341–3352"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729836","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 Interactions and Structural Organization in NMP–Methanol Binary Mixtures Revealed by Thermophysical Measurements, Spectroscopy, and DFT Calculations 通过热物理测量、光谱学和DFT计算揭示了nmp -甲醇二元混合物中的分子相互作用和结构组织

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-10 DOI: 10.1021/acs.jced.6c00202

Paleena Thulimilli, Talloju Vishwam

{"title":"Molecular Interactions and Structural Organization in NMP–Methanol Binary Mixtures Revealed by Thermophysical Measurements, Spectroscopy, and DFT Calculations","authors":"Paleena Thulimilli, Talloju Vishwam","doi":"10.1021/acs.jced.6c00202","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00202","url":null,"abstract":"In this study, volumetric, ultrasonic, and viscometricpropertiesof N-Methyl-2-pyrrolidone (NMP)/methanol binary solutionshave been systematically investigated over the entire mole fractionrange at a wide range of temperatures, T = (298.15to 323.15) K, in steps of 5 K under atmospheric pressure (0.1 MPa).The apparent molar isentropic compressibility, limiting apparent molarisentropic compressibility, isentropic compressibility, intermolecularfree length, internal pressure, ultrasonic attenuation, relative association,acoustic impedance, surface tension, viscous relaxation time, Grunberg–Nissanparameter, and excess parameters were evaluated. The observed concentration-and temperature-dependent trends revealed that strong nonideal behaviordominated heteromolecular hydrogen-bonding interactions. The excessparameters were fitted with the Redlich–Kister polynomial equation.The negative values of <math><msubsup><mrow><mi>K</mi></mrow><mrow><mi>s</mi></mrow><mrow><mi>E</mi></mrow></msubsup></math> and <math><msubsup><mrow><mi>L</mi></mrow><mrow><mi>f</mi></mrow><mrow><mi>E</mi></mrow></msubsup></math> over the entire mole fraction range indicatethe enhanced structural compaction, while increasing temperature progressivelyweakens intermolecular associations. FT-IR and 1H NMR spectrashow red and downfield shifts of the −OH of methanol, confirmingthe H-bonding with the ─C═O of NMP. DFT/B3LYP-D3 witha 6-311++G(d,p) basis set and MEP surface further supports the presenceof H-bonding with an intermolecular separation of 1.856 Å betweenO─H···O═C. These results provide molecular-levelinsights into interaction-driven structural organization in an NMP/methanolbinary mixture, with great relevance to solvent formulations and physicochemicalmodeling.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3394–3416"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729425","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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Mixing Enthalpies and Ion-Interaction Models for the Ternary Aqueous Systems Containing Lithium Borates at 298.15 K and 101.325 kPa 含硼酸锂三元水体系在298.15 K和101.325 kPa下的混合焓和离子相互作用模型

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-05-12 DOI: 10.1021/acs.jced.6c00088

Fei Yuan, Tingfeng Wang, Qing Xu, Zhicheng Zong, Shangqing Chen, Yafei Guo, Tianlong Deng

{"title":"Mixing Enthalpies and Ion-Interaction Models for the Ternary Aqueous Systems Containing Lithium Borates at 298.15 K and 101.325 kPa","authors":"Fei Yuan, Tingfeng Wang, Qing Xu, Zhicheng Zong, Shangqing Chen, Yafei Guo, Tianlong Deng","doi":"10.1021/acs.jced.6c00088","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00088","url":null,"abstract":"A microcalorimeter TAM IV was used to determine the mixingenthalpiesfor the four ternary systems of LiBO2 (aq) + LiCl/Li2SO4 (aq) and LiB5O8 (aq)+ LiCl/Li2SO4 (aq) at 298.15 K and 101.325 kPa.The mixing enthalpies were measured over an ionic strength range from0.20 to 2.40 mol·kg–1 with the constant ionicstrength fraction at 0.5. The profiles of mixing enthalpies againstion strength for the four systems were revealed. However, LiBO2 (aq) + LiCl (aq) and LiB5O8 (aq) +LiCl/Li2SO4 (aq) are endothermic, and the systemLiBO2 (aq) + Li2SO4 (aq) exhibitsthe opposite result. Similarly, the mixing enthalpies of these foursystems increase with the increasing of ionic strength. Compared withCl–, the existence of SO42– has a greater impact on the stability of the binary system (LiBO2 + H2O), indicating that the interaction betweenSO42– and B(OH)4– is much greater than that between Cl– and B(OH)4–. Besides, the Pitzer mixed ion-interactionparameters of θL and ΨL were obtained accurately,which is significant to guide the separation of lithium and boronfrom salt lakes.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3263–3271"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729767","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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Solubility Behavior and Data Correlation of Phenytoin in 12 Pure Single-Solvent Systems at 283.15–323.15 K 苯妥英在12种纯单溶剂体系中283.15 ~ 323.15 K的溶解度行为及数据相关性

IF 2.4 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-10 DOI: 10.1021/acs.jced.6c00239

Jiyuan Zhang, Yanzhi Lai, Wei Liu, Mingyao Lv, Renjie Liu, Enci Wei, Xiaoyang Wang, Sunyao Jin, Qiulin Li, Shen Hu

{"title":"Solubility Behavior and Data Correlation of Phenytoin in 12 Pure Single-Solvent Systems at 283.15–323.15 K","authors":"Jiyuan Zhang, Yanzhi Lai, Wei Liu, Mingyao Lv, Renjie Liu, Enci Wei, Xiaoyang Wang, Sunyao Jin, Qiulin Li, Shen Hu","doi":"10.1021/acs.jced.6c00239","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00239","url":null,"abstract":"The solubility of phenytoin in 12 pure organic solvents(methylacetate, 2-butanol, methanol, ethanol, 1-butanol, n-propanol, 1-pentanol, ethyl acetate, isopropanol, butyl acetate,2-methyl-1-propanol, and acetonitrile) was determined over the temperaturerange of 283.15–323.15 K. The experimental data were correlatedby using the modified Apelblat model and the Yaws model. The solubilityof phenytoin increased with the temperature. Among the two fittedmodels, the Yaws model provided superior fitting performance, yieldinga lower average ARD of 1.17%, whereas the modified Apelblat modelgave a slightly higher average ARD of 1.24%. Hirshfeld surface (HS)analysis was also employed to investigate molecular interactions,which revealed strong hydrogen-bonding interactions between phenytoinand solvent molecules. Additionally, the solubility behavior in differentsolvents was analyzed in terms of ET(30),hydrogen-bond donor and acceptor parameters, and cohesive energy density.The results indicate that hydrogen bonding is the dominant factorgoverning the solubility behavior of phenytoin. These findings provideuseful references for the purification, crystallization, and industrialapplication of phenytoin and its analogues.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3647–3657"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148718492","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