Journal of Chemical & Engineering Data最新文献

{"title":"Preface to the Special Issue in Honor of Xiaohua Lu","authors":"Gabriele Sadowski*, Liangliang Huang, Xiaoyan Ji and Yuanhui Ji, ","doi":"10.1021/acs.jced.4c0064810.1021/acs.jced.4c00648","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00648https://doi.org/10.1021/acs.jced.4c00648","url":null,"abstract":"","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4259–4260 4259–4260"},"PeriodicalIF":2.0,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842599","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":"Phase Behavior and Compression Factors of Ultradeep Condensate and Dry Gas Reservoir under High Temperature and Pressure: Experiment and Calculation","authors":"Yu Zhang,&nbsp;Weifeng Lyu*,&nbsp;Dongbo He*,&nbsp;Ke Zhang,&nbsp;Ao Li,&nbsp;Changyu Sun and Guangjin Chen*,&nbsp;","doi":"10.1021/acs.jced.4c0046010.1021/acs.jced.4c00460","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00460https://doi.org/10.1021/acs.jced.4c00460","url":null,"abstract":"<p >The exploration and development of ultradeep gas reservoirs have advanced significantly over the past 10 years, making these resources a crucial component of proved reserves. Understanding the phase behavior of reservoir fluids under ultradeep conditions is essential for designing and optimizing development schemes, especially given the extreme temperatures and pressures. However, existing empirical correlations and thermodynamic models often fall short of accuracy under these ultrahigh-pressure conditions. In this study, three ultradeep gas samples were analyzed using constant-composition expansion experiments. The compression factors and phase behavior properties at five groups of reservoir temperatures were obtained, with the highest pressure reaching 146 MPa. The experimental results show that the dew-point pressure and maximum retrograded liquid amount decrease with increasing temperature, while the compression factors increase with pressure. Meanwhile, a thermodynamic model based on the Soave–Redlich–Kwong equation of state was developed to precisely describe the compression factor. The capabilities of four empirical correlations and the Groupe Européen de Recherches Gazières model were investigated and compared. The results show that the improved thermodynamic model in this work demonstrated superior accuracy under ultradeep conditions, reducing the average absolute deviations for compression factors from 2.42% with the original equation of state to 0.52%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4410–4419 4410–4419"},"PeriodicalIF":2.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850334","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":"Efficient Extraction of [Bmim]BF4 by Organic-Aqueous System of NaBr-H2O and CH2Cl2","authors":"Yingqiu Wu,&nbsp;Daoguang Wang,&nbsp;Shengwang Zou,&nbsp;Junfeng Wang* and Shangqing Chen*,&nbsp;","doi":"10.1021/acs.jced.4c0043410.1021/acs.jced.4c00434","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00434https://doi.org/10.1021/acs.jced.4c00434","url":null,"abstract":"<p >The homogeneous [Bmim]BF₄-NaBr-H₂O system will be obtained in the industrial synthesis of [Bmim]BF₄, and the extraction of [Bmim]BF₄ from such a system remains to be challenging. In this work, dichloromethane (CH₂Cl₂), is used as the organic phase to extract and separate [Bmim]BF₄ (1-butyl-3-methylimidazolium tetrafluoroborate) from the reaction solution. Dichloromethane, serving as the extracting agent, effectively facilitates the purification and component separation of the ionic liquid [Bmim]BF₄ postreaction, enhancing the reaction efficiency and product purity. The influence of operating parameters, including initial concentration of the ionic liquid (IL), temperature, O/A ratio (the volume ratio of organic phase to aqueous phase), and initial concentration of NaBr, on IL separation and extraction were investigated. It was found that the recovery ratio of IL and the separation factor could reach 90.3% and 133.19 at optimized extraction conditions. Moreover, this method was appropriate for the extraction of [Bmim]BF₄ at different concentrations. As a result, this work developed an optimized extraction scheme to maximize the yield of [Bmim]BF₄ using an organic and aqueous two-phase system of NaBr-H₂O and CH₂Cl₂, which could provide essential technological parameters for the efficient extraction of [Bmim]BF₄ in the NaBr-H₂O-CH₂Cl₂ two-phase system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4438–4444 4438–4444"},"PeriodicalIF":2.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842761","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":"Predictive Molecular Simulation Studies on the Vapor–Liquid Equilibria of 10 Binary Mixtures Containing Different Hydrofluoroolefins","authors":"Gabriele Raabe*,&nbsp;","doi":"10.1021/acs.jced.4c0046410.1021/acs.jced.4c00464","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00464https://doi.org/10.1021/acs.jced.4c00464","url":null,"abstract":"<p >In this work, predictions from Gibbs Ensemble Monte Carlo simulations on the vapor liquid phase equilibria properties of 10 different binary mixtures of the components, carbon dioxide, 2,3,3,3-tetrafluoropropene (R-1234yf), <i>cis</i>-and <i>trans</i>-1,3,3,3-tetrafluoropropene [R-1234ze(<i>Z</i>/<i>E</i>)], <i>cis</i>- and <i>trans</i>-1,1,1,4,4,4-hexafluorobut-2-ene [R-1336mzz(<i>Z</i>/<i>E</i>)], and <i>trans</i>-1-chloro-3,3,3-trifluoroprop-1-ene [R-1233zd(<i>E</i>)], are presented. For seven of these mixtures, the simulation results represent the first information on their phase behavior, addressing gaps in the existing data on potential HFO-based refrigerant blends. The simulation results together with available experimental data were then used to derive parameters for the multifluid modeling of these mixtures. Different variants of the multifluid model, i.e., predictive mixing rules as well as different parametrizations of the adjustable parameters, are evaluated by assessing their performance in reproducing bubble and dew point lines, as well as saturated densities.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3999–4010 3999–4010"},"PeriodicalIF":2.0,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00464","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640590","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":"Vapor–Liquid Equilibrium Phase Behavior for Binary Mixtures Isopropyl Alcohol and Methyl Ethyl Ketone with Dimethyl Sulfoxide","authors":"Dongmei Xu,&nbsp;Nan An,&nbsp;Zhe Zhang,&nbsp;Jun Gao*,&nbsp;Lianzheng Zhang,&nbsp;Yixin Ma,&nbsp;Yanli Gao* and Yinglong Wang,&nbsp;","doi":"10.1021/acs.jced.4c0041110.1021/acs.jced.4c00411","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00411https://doi.org/10.1021/acs.jced.4c00411","url":null,"abstract":"<p >For separation of the azeotropic mixture of isopropyl alcohol and methyl ethyl ketone by extractive distillation with dimethyl sulfoxide as an extractant, the isobaric vapor–liquid phase equilibrium (VLE) data for the binary mixtures (isopropyl alcohol + dimethyl sulfoxide) and (methyl ethyl ketone + dimethyl sulfoxide) and the ternary mixture (isopropyl alcohol + methyl ethyl ketone + dimethyl sulfoxide) were ascertained at a temperature range from 352.75 to 463.79 K and 101.3 kPa. The coherence of the measured VLE data was checked using the van Ness method and Wisniak’s L–W method. The determined VLE data for the mixtures was correlated by the Wilson, UNIQUAC, and NRTL equations. The parameters pertaining to the models were regressed for the binary systems. The findings demonstrated that the three equations were capable of fitting the ascertained VLE data. The VLE data of the ternary mixture comprising isopropyl alcohol, methyl ethyl ketone, and dimethyl sulfoxide were forecasted utilizing the NRTL, UNIQUAC, and Wilson equations, employing the fitted model parameters. The results displayed an agreement between the collected data and the computed values.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3991–3998 3991–3998"},"PeriodicalIF":2.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640752","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":"(−)-Epicatechin Solubility in Aqueous Mixtures of Eutectic Solvents and Their Constituents","authors":"Arturo I. Bastias-Barra,&nbsp;Nicolás F. Gajardo-Parra,&nbsp;Esteban Cea-Klapp,&nbsp;Andrés F. Arroyo-Avirama,&nbsp;José Matías Garrido,&nbsp;Christoph Held,&nbsp;José R. Pérez-Correa and Roberto I. Canales*,&nbsp;","doi":"10.1021/acs.jced.4c0044810.1021/acs.jced.4c00448","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00448https://doi.org/10.1021/acs.jced.4c00448","url":null,"abstract":"<p >(−)-Epicatechin is a polyphenol present in diverse natural sources. It shows positive human health effects, which makes it interesting for the pharmaceutical and food industries. Conventional solvents used for polyphenol extraction are mostly toxic and flammable, leaving unwanted impurities in the final product. Thus, solubility of (−)-epicatechin at 101.3 kPa and 293.15, 303.15, and 313.15 K was experimentally measured in water and binary systems composed of 25 wt % of water + 1,3-propanediol (13PD), glycerol (Gly), and two deep eutectic solvents based on choline chloride as hydrogen-bond acceptor and the previous polyols as hydrogen-bond donors (DES1 and DES2). Solubility results in water were obtained using spectrophotometric and gravimetric methodologies. Overall, (−)-epicatechin solubility varies widely among the studied solvents but only slightly within the experimental temperature range. Solvents in ascending order according to (−)-epicatechin solubility are water &lt; Gly + water &lt; 13PD + water &lt; DES2 + water &lt; DES1 + water. The solubility of (−)-epicatechin is significantly enhanced by introducing choline chloride into the investigated hydrogen-bond donors (HBDs) at a molar ratio of 1:3, accompanied by 25 wt % water. Perturbed-chain statistical associating fluid theory (PC-SAFT) solubility calculations were in quantitative agreement with experimental data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4197–4205 4197–4205"},"PeriodicalIF":2.0,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640716","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":"Salting-out Effects in Extraction of Phenol from Aqueous Solutions Using a Hydrophobic Deep Eutectic Solvent Based on Dodecanoic and Octanoic Acids: Experimental Study and Comparison","authors":"Mansoureh Bahiraei,&nbsp;Javad Saien* and Farnaz Jafari,&nbsp;","doi":"10.1021/acs.jced.4c0057010.1021/acs.jced.4c00570","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00570https://doi.org/10.1021/acs.jced.4c00570","url":null,"abstract":"<p >The use of hydrophobic deep eutectic solvents (DESs) in extraction processes has gained much attention in recent years. Herein, a low-viscosity hydrophobic DES from dodecanoic and octanoic fatty acids, in a molar ratio of 1:3, was used for separating phenol from salty aqueous solutions. The influence of NaCl, Na₂SO₄, and MgSO₄ salts on the consistent liquid–liquid equilibrium (LLE) of the system was investigated at 298.2 K and the ambient pressure of 81.5 kPa. The results indicate an amazing improvement in the extraction criteria owing to the salting-out effect. Under a salt mass fraction of 0.02 and a typical phenol mass fraction of 0.0035, the separation factor was raised to 72.3, 207.7, and 501.7% higher values, compared with the salt-free case with each of the salts, respectively. Consistent with the Hofmeister series, the effectiveness of the salts appeared in the order of MgSO₄ &gt; Na₂SO₄ &gt; NaCl. To evaluate the experimental data, the Eisen–Joffe correlation was used. The well-known NRTL and UNIQUAC thermodynamic models accompanied by a specific group contribution approach were also employed for reproducing tie-line data. Both the models demonstrated good agreement with the experimental data, giving very low root-mean-square deviations within 0.0020–0.0063 and 0.0058–0.0074, respectively.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4019–4028 4019–4028"},"PeriodicalIF":2.0,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641020","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":"Experimental, Theoretical, and Spectroscopic Analysis of Molecular Interactions in Binary Liquid Mixtures Comprising 4-Methyl-2-pentanol + CmH2m+1OCH2CH2OH (m = 2,3,4) at Different Temperatures","authors":"Gyan Prakash Dubey*,&nbsp; and ,&nbsp;Rachana Singh,&nbsp;","doi":"10.1021/acs.jced.4c0047110.1021/acs.jced.4c00471","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00471https://doi.org/10.1021/acs.jced.4c00471","url":null,"abstract":"<p >In present communication, we report the experimental values of density (ρ), viscosity (η), and speed of sound (<i>u</i>) of binary mixtures of 4-methyl-2-pentanol with 2-ethoxyethanol, 2-propoxyethanol, and 2-butoxyethanol at <i>T</i> = (298.15, 303.15, and 308.15) K. The excess and deviation properties, such as excess molar volume (<i>V</i>_<i>m</i>^E), excess molar isentropic compressibility (<i>K</i>_s,m^E), excess speed of sound (<i>u</i>^E), deviation in viscosity (Δη), and excess Gibbs energy of activation for viscous flow (Δ<i>G</i>^*E) were evaluated using the experimentally measured values of density (ρ), viscosity (η), and speed of sound (<i>u</i>). The variations in these properties with composition and temperature were used to study the interactions due to physical and chemical effects between the unlike components of the binary mixtures. Further, density values were used to estimate partial molar volumes (<i></i><math><msub><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow></msub></math>), excess partial molar volumes (<i></i><math><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow><mi>E</mi></msubsup></math>), and their limiting values at infinite dilution (<i></i><math><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow><mrow><mi>E</mi><mo>,</mo><mi>∞</mi></mrow></msubsup></math>). The excess properties were fitted to the Redlich–Kister polynomial equation. The correlation ability of various semiempirical relations of viscosity was also compared using standard deviation. The excess volume data have also been rationalized by the Prigogine–Flory–Patterson theory. Fourier transform infrared spectra of these liquid mixtures were also recorded. Spectral analysis of these mixtures also supports the results obtained from calculated parameters.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3914–3929 3914–3929"},"PeriodicalIF":2.0,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640842","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 Perindopril l-Arginine in 10 Pure Solvents and 3 Binary Solvents from 278.15 to 323.15 K","authors":"Hongchen Cao,&nbsp;Yuntian Xiao,&nbsp;Yongkang Liu,&nbsp;Ling Zhou* and Qiuxiang Yin*,&nbsp;","doi":"10.1021/acs.jced.4c0049910.1021/acs.jced.4c00499","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00499https://doi.org/10.1021/acs.jced.4c00499","url":null,"abstract":"<p >The solubility of Perindopril <span>l</span>-Arginine was measured in ten pure solvents (water, methanol, ethanol, methyl ethyl ketone, isopropyl acetate, ethyl acetate, isobutyl acetate, <i>n</i>-propyl acetate, methyl <i>tert</i>-butyl ether, and methylcyclohexane) as well as in three binary solvent mixtures (methyl <i>tert</i>-butyl ether-water, methyl <i>tert</i>-butyl ether-methanol, and methyl <i>tert</i>-butyl ether-ethanol). These measurements were conducted using isothermal methods of the dynamic method across a temperature range of 278.15 to 323.15 K at a pressure of 0.1 MPa. The solubility data in pure solvents were analyzed using the modified Apelblat equation, Yaws equation, and Van’t Hoff equation. For the binary solvent mixtures, the data were correlated by using the improved Apelblat equation, the CNIBS/R-K model, and the Apelblat–Jouyban–Acree model. The calculated results from these models showed high agreement with the experimental data, confirming the reliability of these models.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4206–4215 4206–4215"},"PeriodicalIF":2.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640614","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":"Influence of Piperazine on CO2 Hydrate Dissociation Equilibrium Conditions","authors":"Jing Xia,&nbsp; and ,&nbsp;Zhigao Sun*,&nbsp;","doi":"10.1021/acs.jced.4c0031910.1021/acs.jced.4c00319","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00319https://doi.org/10.1021/acs.jced.4c00319","url":null,"abstract":"<p >Carbon dioxide hydrate has a broad application such as the separation and capture of carbon dioxide and cold storage in hydrates. However, its industrial application is limited by the problems of hydrate formation conditions of lower temperature or higher pressure, long induction time, and slow growth rate. Thermodynamic promoters can effectively improve the hydrate formation conditions. Piperazine is selected as a new promoter to investigate the influence on carbon dioxide hydrate dissociation equilibrium conditions in this paper. Compared with pure carbon dioxide forming structure I hydrate, the addition of piperazine forms structure II hydrate, and hydrate dissociation conditions significantly move to lower pressures or higher temperatures. The higher the concentration of piperazine, the better the promoting effect.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4098–4103 4098–4103"},"PeriodicalIF":2.0,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640912","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}