Journal of Chemical & Engineering Data最新文献_第4页

Liquid–Liquid Extraction of Toluene from n-Heptane with [emim][FSI], [emim][Tf2N], [emim][BETI], [emim][DCA], and [emim][TCM] [emim][FSI]、[emim][Tf2N]、[emim][BETI]、[emim][DCA]、[emim][TCM]液-液萃取正庚烷中甲苯

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-01 DOI: 10.1021/acs.jced.5c0000210.1021/acs.jced.5c00002

Michael J. Lubben, Brian T. Beeson, Tangqiumei Song and Joan F. Brennecke*,

{"title":"Liquid–Liquid Extraction of Toluene from n-Heptane with [emim][FSI], [emim][Tf2N], [emim][BETI], [emim][DCA], and [emim][TCM]","authors":"Michael J. Lubben, Brian T. Beeson, Tangqiumei Song and Joan F. Brennecke*, ","doi":"10.1021/acs.jced.5c0000210.1021/acs.jced.5c00002","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00002https://doi.org/10.1021/acs.jced.5c00002","url":null,"abstract":"Ionic liquids (ILs) (e.g., 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N])) have been widely investigated as solvents for liquid–liquid extraction of aromatics from aliphatics. Here, we present new liquid–liquid equilibrium (LLE) data with n-heptane and toluene at 295.0 K for two similar ILs, 1-ethyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide ([emim][BETI]) and 1-ethyl-3-methylimidazolium bis(fluoromethylsulfonyl)imide ([emim][FSI]), where the two −CF3 groups in the [Tf2N]− anion have been replaced with −C2F5 groups ([BETI]−) and -F groups ([FSI]−). We include NRTL model predictions based on parameters fit to binary data. In comparison to [emim][Tf2N], [emim][BETI] has poorer selectivity toward toluene over n-heptane and poorer distribution ratios, but [emim][FSI] has significantly improved values, primarily from reduced n-heptane capacity. In addition, we present LLE data for two previously studied ILs with exceptionally high toluene/heptane selectivities, [emim][DCA] and [emim][TCM]. Our data for [emim][DCA] agree extremely well with one of the two data sets in the literature, providing clarification on the literature inconsistency. Unfortunately, the literature value of the solubility of toluene in [emim][TCM] is significantly overestimated, which affects the ternary system tie lines at high toluene content. Nonetheless, [emim][TCM] is an excellent IL for toluene extraction from heptane, having selectivities and distribution ratios comparable to or slightly better than those of [emim][FSI].","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1705–1713 1705–1713"},"PeriodicalIF":2.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809860","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

Evaluation and Prediction on the VLE of Binary Systems Containing HFO Refrigerants and PEC Lubricants 含HFO制冷剂和PEC润滑油二元体系VLE的评价与预测

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-01 DOI: 10.1021/acs.jced.5c0001210.1021/acs.jced.5c00012

Qixiong Tang, Huirong Wang*, Zhi Yang and Yanxing Zhao*,

{"title":"Evaluation and Prediction on the VLE of Binary Systems Containing HFO Refrigerants and PEC Lubricants","authors":"Qixiong Tang, Huirong Wang*, Zhi Yang and Yanxing Zhao*, ","doi":"10.1021/acs.jced.5c0001210.1021/acs.jced.5c00012","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00012https://doi.org/10.1021/acs.jced.5c00012","url":null,"abstract":"As one of the most promising environmentally friendly refrigerants, hydrofluorolefins (HFOs) refrigerants will be widely used in mechanical vapor compression refrigeration systems. Thus, an understanding and accurate quantitative description of the phase equilibrium behavior of binary refrigerant–lubricant mixtures is important. In this article, the vapor liquid phase equilibrium (VLE) of binary systems containing four types of HFO refrigerants and six pentaerythritol esters (PEC) lubricants was critically investigated. The applicability of quadratic and excess free energy based mixing rules was systematically investigated for the HFO/PEC system. Calculation results indicate that the vdW mixing rule showed the least applicability, while the vdW-II mixing rule, which considers intermolecular differences, demonstrated better calculation accuracy with an average pressure deviation of 0.96%. The WS-NRTL and HVOS-Wilson models have the smallest average pressure deviations, both less than 0.7%. In order to further extend the predictive performance of the established model, the UNIFAC model based on the group contribution method was used to fit and correlate the experimental data. By using the group interaction parameter obtained from data reduction, several binary systems were predicted, and the average pressure deviation was less than 6%.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1551–1561 1551–1561"},"PeriodicalIF":2.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809858","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

Density, Viscosity, and Volumetric Properties of (2-Propoxyethanol + 3-Diethylamino Propylamine) Mixed Solutions at T = 298.15–318.15 K and Atmospheric Pressure for Absorption of CO2 （2-丙氧乙醇+ 3-二乙胺丙胺）混合溶液在T = 298.15-318.15 K和大气压下吸收CO2的密度、粘度和体积特性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-01 DOI: 10.1021/acs.jced.4c0071210.1021/acs.jced.4c00712

Jiyuan Zhang, Guojun Ji, Rui Cao, Bo Zhang, Qiang Li* and Jianbin Zhang*,

{"title":"Density, Viscosity, and Volumetric Properties of (2-Propoxyethanol + 3-Diethylamino Propylamine) Mixed Solutions at T = 298.15–318.15 K and Atmospheric Pressure for Absorption of CO2","authors":"Jiyuan Zhang, Guojun Ji, Rui Cao, Bo Zhang, Qiang Li* and Jianbin Zhang*, ","doi":"10.1021/acs.jced.4c0071210.1021/acs.jced.4c00712","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00712https://doi.org/10.1021/acs.jced.4c00712","url":null,"abstract":"Density and viscosity properties of 2-propoxyethanol (2-PE) + 3-diethylamino propylamine (DEAPA) mixed solutions were investigated at T = (298.15, 303.15, 308.15, 313.15, and 318.15) K and P = 100.5 kPa. After that, density was fitted well by the least-squares method, and viscosity was fitted well by the Arrhenius equation. According to basic data of density and viscosity, the excess properties and thermodynamic quantities of the mixed solutions were calculated, which indicated that an intermolecular interaction between 2-PE and DEAPA existed. Furthermore, computational chemistry and spectral analyses are used to explore the types of intermolecular interaction forces. Through computational chemistry, the most stable configurations of two organic single molecules and (2-PE + 2-PE, DEAPA + DEAPA, and 2-PE + DEAPA) bimolecules were optimized, and the hydrogen bond (HB) between the molecules was inferred. Through spectral analyses, Raman and 1H NMR spectra were respectively used to characterize the (2-PE + DEAPA) mixed solutions. The hydrogen bonding mechanism was further found to be consistent with computational chemistry. Subsequently, based on the molar ratio of the strong intermolecular interactions, the (2-PE + DEAPA) mixed solutions presented a strong absorption capability of 0.6382 mol of CO2/mol of DEAPA for CO2 fixation at 150 min.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1590–1603 1590–1603"},"PeriodicalIF":2.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809909","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

Synthesis and Thermochemical Properties of Three 3,4-Dimethoxyaniline Imine Derivatives: Experimental and Theoretical Studies 三种3,4-二甲氧基苯胺亚胺衍生物的合成及热化学性质：实验与理论研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-28 DOI: 10.1021/acs.jced.4c0049810.1021/acs.jced.4c00498

Raúl R. Quiñonez-López, Mario Ordóñez*, J. Baudelio Campos-García, Ana I. Delgado-Moreno, M. J. Palacios-Sánchez, Victoria Labastida-Galván and Eulogio Orozco-Guareño*,

引用次数: 0

Solubility Determination, Hansen Solubility Parameter, Molecular Simulation, and Thermodynamic Properties of 1,3-Diaminoguanidine Monohydrochloride in 12 Monosolvents from 273.15 to 323.15 K 1,3-二氨基胍单盐酸盐在273.15 ~ 323.15 K 12种单溶剂中的溶解度测定、Hansen溶解度参数、分子模拟和热力学性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-25 DOI: 10.1021/acs.jced.5c0001810.1021/acs.jced.5c00018

Xiangyu Sun, Hanbing Liang, Dongmei Zhang, Yimin Zhu, Bin Wang, Lingfeng Gao, Huaiqing Zhao, Gengxiu Zheng, Xia Jiang* and Guan Wang*,

{"title":"Solubility Determination, Hansen Solubility Parameter, Molecular Simulation, and Thermodynamic Properties of 1,3-Diaminoguanidine Monohydrochloride in 12 Monosolvents from 273.15 to 323.15 K","authors":"Xiangyu Sun, Hanbing Liang, Dongmei Zhang, Yimin Zhu, Bin Wang, Lingfeng Gao, Huaiqing Zhao, Gengxiu Zheng, Xia Jiang* and Guan Wang*, ","doi":"10.1021/acs.jced.5c0001810.1021/acs.jced.5c00018","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00018https://doi.org/10.1021/acs.jced.5c00018","url":null,"abstract":"The solubility of 1,3-diaminoguanidine monohydrochloride (DAMG) was determined in 12 monosolvent systems, including water, methanol, ethanol, n-propanol, n-butanol, isopropanol, isobutanol, tetrahydrofuran (THF), ethyl acetate, acetonitrile, hexane, and heptane using a gravimetric method within the temperature range of 273.15–323.15 K under 101.3 kPa. DAMG exhibited the highest solubility in water followed by methanol and ethanol, which were significantly higher than other selected solvents, and the solubility of DAMG increases with temperature rises in all selected solvent systems. The obtained solubility data were correlated with modified Apelblat model, Van’t Hoff model, λh equation, and Wilson model, and the Van’t Hoff model and the λh equation show the excellent fitting performance. The Hansen solubility parameter (HSP) analysis revealed that van der Waals forces mainly affected the dissolution behavior of DAMG, while polarity had a significant effect on it. In addition, the intermolecular energies calculated by the molecular dynamics simulation (MD) and the radial distribution functions (RDF) derived from the MD trajectories support this conclusion. Moreover, the thermodynamic properties were evaluated using Van’t Hoff model, which indicated that the mixing process was mainly driven by enthalpy.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1769–1781 1769–1781"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806619","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

Naproxen Drug Solubility: Enhancement and Thermodynamic Modeling by Surface-Active Ionic Liquids Based on 2-Hydroxyethylamine 萘普生药物溶解度：基于2-羟乙胺的表面活性离子液体的增强和热力学建模

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-23 DOI: 10.1021/acs.jced.5c0000410.1021/acs.jced.5c00004

Faezeh Heydari Aghdam, Hemayat Shekaari*, Mohammad Bagheri Hokm Abad, Bita Yamini and Masumeh Mokhtarpour,

{"title":"Naproxen Drug Solubility: Enhancement and Thermodynamic Modeling by Surface-Active Ionic Liquids Based on 2-Hydroxyethylamine","authors":"Faezeh Heydari Aghdam, Hemayat Shekaari*, Mohammad Bagheri Hokm Abad, Bita Yamini and Masumeh Mokhtarpour, ","doi":"10.1021/acs.jced.5c0000410.1021/acs.jced.5c00004","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00004https://doi.org/10.1021/acs.jced.5c00004","url":null,"abstract":"Surface-active ionic liquids (SAILs) have garnered increasing attention as potential solubility enhancers for poorly soluble drugs. Naproxen often encounters solubility limitations that hinder its effective pharmaceutical application. This study investigates the enhancement of naproxen (NAP) solubility through the utilization of various 2-hydroxyethylamine-based SAILs at experimental temperatures of (298 to 318) K with 5 K intervals. The solubility of NAP in the presence of aqueous (2-hydroxyethyl)ammonium octanoate [2-HEA][Oc], bis(2-hydroxyethyl)ammonium octanoate [BHEA][Oc], and tris(2-hydroxyethyl)ammonium octanoate [THEA][Oc] SAILs was explored. Experimental results revealed that [THEA][Oc] provided the most substantial solubility enhancement, achieving a 46-fold increase in naproxen solubility compared to pure water at 298 K. The electrolyte-nonrandom two liquid (e-NRTL), Wilson, and Jouyban–Acree models were implemented to correlate the experimental solubility data of naproxen in aqueous media containing SAILs. The van’t Hoff and Gibbs equations were employed to examine the thermodynamic characteristics of the dissolution process in the studied systems. Additionally, conductor-like screening model (COSMO) calculations were performed to further investigate the behavior of naproxen in the presence of SAILs. According to the COSMO results the [THEA][Oc] by possessing the most surface cavity volume values potentially can show the most interaction with NAP in aqueous media.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1623–1637 1623–1637"},"PeriodicalIF":2.0,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806661","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 Molecular Interactions between Local Anesthetical Drug (Procaine Hydrochloride) and Amino Acid (Glycine) in Aqueous Solutions at T (=288.15–318.15 K) 局部麻醉药物（盐酸普鲁卡因）与氨基酸（甘氨酸）在T （=288.15 ~ 318.15 K）水溶液中分子相互作用的热力学研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-21 DOI: 10.1021/acs.jced.4c0074310.1021/acs.jced.4c00743

Mustaqueem M. Shaikh, Sangesh P. Zodape, Vandana Patel and Vasim R. Shaikh*,

{"title":"Thermodynamic Studies of Molecular Interactions between Local Anesthetical Drug (Procaine Hydrochloride) and Amino Acid (Glycine) in Aqueous Solutions at T (=288.15–318.15 K)","authors":"Mustaqueem M. Shaikh, Sangesh P. Zodape, Vandana Patel and Vasim R. Shaikh*, ","doi":"10.1021/acs.jced.4c0074310.1021/acs.jced.4c00743","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00743https://doi.org/10.1021/acs.jced.4c00743","url":null,"abstract":"The experimental measurements of density (ρ) and speed of sound (c) for the local anesthetical drug procaine hydrochloride (PC·HCl) in aqueous and aqueous (0.0493, 0.1008, and 0.1487 mol·kg–1) glycine solutions at different temperatures (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15 K) are reported. Further, ρ and c data were used to calculate apparent molar volume of solute (Vϕ), apparent molar volume of solute at infinite dilution (Vϕ0), coefficient of thermal expansion of solution (α), apparent molar expansibility of solute (Eϕ), apparent molar expansibility of solute at infinite dilution (Eϕ0), isentropic compressibility of solution (κs), apparent molar isentropic compressibility of solute (Kϕ,S), and apparent molar isentropic compressibility of solute at infinite dilution (Kϕ,S0). The transfer partial molar volume (ΔtrVϕ0) of PC·HCl from water to aqueous glycine solutions is estimated. Moreover, UV–visible spectroscopic studies were also conducted to confirm the presence of interactions in the studied systems. The findings are interpreted in the context of molecular interactions in PC·HCl–glycine through the understating of solute–solute and solute–solvent interactions.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1604–1622 1604–1622"},"PeriodicalIF":2.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phase Relations and Tunable Solid Solutions in the Pseudoternary System MnTe–Sb2Te3–Bi2Te3 伪三元体系MnTe-Sb2Te3-Bi2Te3的相关系和可调固溶体

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-21 DOI: 10.1021/acs.jced.4c0071110.1021/acs.jced.4c00711

Sahila B. Izzatli, Elnur N. Orujlu*, Yasin I. Jafarov and Mahammad B. Babanly,

{"title":"Phase Relations and Tunable Solid Solutions in the Pseudoternary System MnTe–Sb2Te3–Bi2Te3","authors":"Sahila B. Izzatli, Elnur N. Orujlu*, Yasin I. Jafarov and Mahammad B. Babanly, ","doi":"10.1021/acs.jced.4c0071110.1021/acs.jced.4c00711","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00711https://doi.org/10.1021/acs.jced.4c00711","url":null,"abstract":"The phase equilibria in the Mn–Sb–Bi–Te system play an important role in designing layered magnetic topological insulator (MTI) phases. This study reports, for the first time, the phase equilibria of the MnTe–Sb2Te3–Bi2Te3 system to aid in designing MTI phases. The solid-phase equilibrium diagram at 500 °C, the liquidus surface projection, and the phase diagrams of the five isopleth sections have been constructed using experimental data of differential thermal analysis, X-ray diffraction analysis, and scanning electron microscopy techniques. The primary crystallization fields of phases, types, and coordinates of invariant and monovariant equilibria were determined. Complete solid solutions were detected in the MnSb2Te4–MnBi2Te4 and MnSb2Te4–MnBi2Te4 vertical sections, with no miscibility gap. The lattice parameters of a continuous series of solid solutions were refined via Le Bail methods and compared with values predicted by Vegard’s law, confirming the compositional dependence of the lattice constants. There are also noticeable homogeneity regions based on the other homologous members of the (MnBi2Te4)(Bi2Te3)m family, with m = 2,···,6. Besides, aliovalent cation-substituted solid solubility dominates the Sb2Te3–Bi2Te3 side of the diagram. The obtained tetradymite-type layered solid solutions in this study demonstrate tunable magnetic properties compared to the parent compounds, providing a pathway for optimizing their functional characteristics in MTIs.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1759–1768 1759–1768"},"PeriodicalIF":2.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809882","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

Measurement and Correlation of the Solubility of Dimetridazole in Three Binary Solvent Systems 二甲硝唑在三种二元溶剂体系中的溶解度测定及相关性研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-20 DOI: 10.1021/acs.jced.4c0067710.1021/acs.jced.4c00677

Yunfan Yang, Yuze Xie, Qinghu Zhang, Yang Zhang* and Jian Zhou*,

{"title":"Measurement and Correlation of the Solubility of Dimetridazole in Three Binary Solvent Systems","authors":"Yunfan Yang, Yuze Xie, Qinghu Zhang, Yang Zhang* and Jian Zhou*, ","doi":"10.1021/acs.jced.4c0067710.1021/acs.jced.4c00677","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00677https://doi.org/10.1021/acs.jced.4c00677","url":null,"abstract":"The solubilities of dimetridazole (DMZ) in different binary solvent mixtures─methanol + water, ethanol + water, and isopropanol + water─were measured by using the gravimetric method under atmospheric pressure, within the temperature range of 297.95–323.15 K. The experimental data indicate that the solubilities of DMZ in all three solvent systems increased with rising temperature. At a constant temperature, the solubilities of dimetridazole in the ethanol + water and isopropanol + water systems initially increased and then decreased with the increasing mole fraction of ethanol or isopropanol, reaching maximum values at mole fractions of 0.6003 for ethanol and 0.4999 for isopropanol. However, in the methanol + water system, the solubility increased continuously with an increased mole fraction of methanol, albeit at a gradually diminishing rate. The solubility data for DMZ in the three binary solvent mixtures were successfully correlated using the modified Apelblat, the general cosolvency model, the Apelblat–Jouyban–Acree, the van’t Hoff–Jouyban–Acree, and the NRTL models, all models provided good fitting results and can be used for solubility prediction. Furthermore, solvent–solvent and solvent–solute interactions were evaluated using the KAT-LSER analysis. The results indicate that the hydrogen bond basicity and acidity of the solvent are the main factors influencing solubility.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1571–1582 1571–1582"},"PeriodicalIF":2.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806614","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 Thermophysical Properties of CO2 + Cyclohexanol + Toluene Mixtures at T = 293.15–353.15 K and p = 0.1–30 MPa T = 293.15 ~ 353.15 K, p = 0.1 ~ 30 MPa时CO2 +环己醇+甲苯混合物的平衡热物理性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-03-19 DOI: 10.1021/acs.jced.4c0059610.1021/acs.jced.4c00596

Happiness Imuetinyan, Denis Saric, Jean-Patrick Bazile, Cédric Giraudet, Gabriela Guevara-Carrion, Jean-Luc Daridon, Jadran Vrabec* and Fabrizio Croccolo*,

{"title":"Equilibrium Thermophysical Properties of CO2 + Cyclohexanol + Toluene Mixtures at T = 293.15–353.15 K and p = 0.1–30 MPa","authors":"Happiness Imuetinyan, Denis Saric, Jean-Patrick Bazile, Cédric Giraudet, Gabriela Guevara-Carrion, Jean-Luc Daridon, Jadran Vrabec* and Fabrizio Croccolo*, ","doi":"10.1021/acs.jced.4c0059610.1021/acs.jced.4c00596","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00596https://doi.org/10.1021/acs.jced.4c00596","url":null,"abstract":"Equilibrium thermophysical properties of ternary carbon dioxide (CO2) + cyclohexanol + toluene mixtures were investigated at temperatures of 293.15–353.15 K and pressures of 0.1–30 MPa. The study covered phase behavior, density, and Henry’s law constant. Measurements focused on the binary cyclohexanol/toluene (70 wt %/30 wt %) mixture and its combinations with CO2 across 11 mole fractions (0.1004–0.9747 mol/mol). A high-pressure cell with adjustable volume facilitated bubble and dew point pressure detection via visual phase transition observation, yielding saturation pressures from 1.67 to 15.90 MPa. Density data were acquired using a vibrating U-tube densimeter. Phase transition analysis revealed liquid–liquid immiscibility at CO2 mole fractions exceeding 0.6 mol/mol. Molecular simulations estimated the density and Henry’s law constant for the ternary mixture and its binary subsystem (cyclohexanol + toluene). At lower temperatures (293.15 and 303.15 K), density increased with rising CO2 mole fraction. At higher temperatures (333.15 and 353.15 K), density rose for low CO2 mole fractions (0.1–0.3 mol/mol) while decreasing at higher fractions (0.4–0.6 mol/mol). Experimental and simulated density values showed an average deviation of 1.6%, peaking at around 2.8%.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 4","pages":"1638–1651 1638–1651"},"PeriodicalIF":2.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806605","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