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

Evaluation of Tributyl Phosphate-Based Hydrophobic Deep Eutectic Solvent as an Alternative Diluent for Reactive Extraction of Lactic Acid

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-02-04 DOI: 10.1021/acs.jced.4c0055610.1021/acs.jced.4c00556

Adalet Nur Altunkaya, Yahya Bas̨, Melisa Lalikoglu* and Yavuz Selim As̨c̨ı,

{"title":"Evaluation of Tributyl Phosphate-Based Hydrophobic Deep Eutectic Solvent as an Alternative Diluent for Reactive Extraction of Lactic Acid","authors":"Adalet Nur Altunkaya, Yahya Bas̨, Melisa Lalikoglu* and Yavuz Selim As̨c̨ı, ","doi":"10.1021/acs.jced.4c0055610.1021/acs.jced.4c00556","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00556https://doi.org/10.1021/acs.jced.4c00556","url":null,"abstract":"The separation of lactic acid from the fermentation medium by using green solvents is crucial for both process efficiency and product purity. In the extraction process with deep eutectic solvents, a more selective and environmentally friendly separation can be achieved, minimizing energy consumption and waste generation. In this study, the effect of hydrophobic deep eutectic solvents (HDES) on the reactive extraction of lactic acid from an aqueous solution was investigated. HDES, prepared with different molar ratios of DL-menthol and tributyl phosphate, were used as a diluent, while tri-n-octylamine (TOA) was selected as the extractant. The physical properties of the prepared solvents were analyzed, and structural analysis was performed using FTIR and NMR. The effect of temperature on the structure of HDES was examined by TGA. The effects of initial acid concentration, amine concentration, HDES molar ratio, and temperature on extraction efficiency were evaluated. The success of the reactive extraction was demonstrated by calculating the distribution coefficient, loading factor, and extraction efficiency. It was observed that the highest extraction efficiency (E%) of 94.18% was achieved using HDES with a high mole fraction of TBP (Xt = 0.8) at the maximum TOA concentration (0.85 mol/L).","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1406–1415 1406–1415"},"PeriodicalIF":2.0,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600402","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 Behavior and Microscopic Mechanisms of Separation of n-Hexane and Methylcyclopentane Mixtures with Deep Eutectic Solvents

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-29 DOI: 10.1021/acs.jced.4c0065010.1021/acs.jced.4c00650

Pengfei Wang, Xuan Cao, Renting Li, Bo Yang, Lei Li and Jun Li*,

{"title":"Phase Behavior and Microscopic Mechanisms of Separation of n-Hexane and Methylcyclopentane Mixtures with Deep Eutectic Solvents","authors":"Pengfei Wang, Xuan Cao, Renting Li, Bo Yang, Lei Li and Jun Li*, ","doi":"10.1021/acs.jced.4c0065010.1021/acs.jced.4c00650","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00650https://doi.org/10.1021/acs.jced.4c00650","url":null,"abstract":"n-Hexane is widely used in industry, and methylcyclopentane is often generated as a byproduct during its production. The small boiling point difference (3.08 K) between these two compounds makes their separation challenging using traditional distillation methods. Extractive distillation, known for its high efficiency and energy savings, is effective in separating azeotropic and near-azeotropic mixtures. Deep Eutectic Solvents (DESs), a new class of green solvents, have shown promise in chemical separations. This study investigates the use of DESs as potential entrainers for the separation of n-hexane and methylcyclopentane in extractive distillation. The COSMO-SAC model was used to select two DESs: DES1 (tetrabutylammonium bromide (TBAB):decanoic acid = 1:2) and DES2 (TBAB:oleic acid = 1:3). Vapor–liquid equilibrium (VLE) data for the ternary system (n-hexane-methylcyclopentane-DES) were measured at 101.3 kPa. The results showed that both DESs effectively separated n-hexane and methylcyclopentane at a 25 mol % concentration, with DES1 demonstrating superior performance. The VLE data were fitted using the Non-Random Two-Liquid (NRTL) model, yielding satisfactory results. Quantum chemistry calculations further elucidated the molecular mechanisms behind the superior separation performance of DES1.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1023–1037 1023–1037"},"PeriodicalIF":2.0,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394144","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

Investigation of Thermophysical Properties and Hydration Behavior of Caffeine in the Presence of 2-Hydroxyethylammonium Lactate Protic Ionic Liquids

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-29 DOI: 10.1021/acs.jced.4c0037310.1021/acs.jced.4c00373

Nastaran Hamidinasab, Masumeh Mokhtarpour, Fariba Ghaffari, Hemayat Shekaari* and Behrang Golmohammadi,

{"title":"Investigation of Thermophysical Properties and Hydration Behavior of Caffeine in the Presence of 2-Hydroxyethylammonium Lactate Protic Ionic Liquids","authors":"Nastaran Hamidinasab, Masumeh Mokhtarpour, Fariba Ghaffari, Hemayat Shekaari* and Behrang Golmohammadi, ","doi":"10.1021/acs.jced.4c0037310.1021/acs.jced.4c00373","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00373https://doi.org/10.1021/acs.jced.4c00373","url":null,"abstract":"Caffeine is a supplemental and pharmaceutical compound for the human body to increase performance by controlling lactate content in the blood. Protic ionic liquids (PILs) are green neoteric solvents with potential pharmaceutical applications due to their biocompatibility with the human body. This study explores the molecular interactions between caffeine- and lactate-based PILs (2-hydroxyethylammonium lactate, bis(2-hydroxyethyl) ammonium lactate, and tris(2-hydroxyethyl) ammonium lactate). Experimental density, speed of sound, and viscosity measurements of caffeine in the aqueous PIL solutions at 298.15 K were measured to study solute-solvent interactions. Apparent molar properties, derived from density and speed of sound, were calculated using the Mason equation to obtain standard partial molar volume, partial molar isentropic compressibility, and transfer properties in aqueous solutions of PILs. Additionally, viscosity B-coefficients from the Jones–Dole equation were determined, providing insights into intermolecular interactions and the hydration behavior of caffeine in these systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"684–693 684–693"},"PeriodicalIF":2.0,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394257","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

Solid-Liquid Equilibrium Solubility Determination and Correlation of 5-Hydroxy-1-methylpyrazole in 12 Kinds of Pure Solvents

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-29 DOI: 10.1021/acs.jced.4c0064210.1021/acs.jced.4c00642

Yifan Zhang, Fumin Xue, Ke Li, Maoyuan Liu, Shuai Yu* and Xiangchuan Wang*,

{"title":"Solid-Liquid Equilibrium Solubility Determination and Correlation of 5-Hydroxy-1-methylpyrazole in 12 Kinds of Pure Solvents","authors":"Yifan Zhang, Fumin Xue, Ke Li, Maoyuan Liu, Shuai Yu* and Xiangchuan Wang*, ","doi":"10.1021/acs.jced.4c0064210.1021/acs.jced.4c00642","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00642https://doi.org/10.1021/acs.jced.4c00642","url":null,"abstract":"The solid–liquid equilibrium behavior of 5-hydroxy-1-methylpyrazole (HM) in 12 pure solvents including alcohol solvents (i.e., methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, and sec-butanol) and ester solvents (i.e., methyl acetate, ethyl acetate, propyl acetate, butyl acetate, and amyl acetate) was measured by the gravimetric method within the temperature range of 278.15–318.15 K. The solubility of HM is positively correlated to temperature in the above solvents. HM was more soluble in alcohols than in esters. Thermodynamic models, i.e., the modified Apelblat model, the Yaws model, and the Wilson model, were used to fit the solubility data. The relative average deviation and root-mean-square deviation values of the three models were no larger than 4.35 × 10–2 and 17.85 × 10–4. The selected theoretical models were able to correlate the solubility data of HM in the selected solvents well. Molecular electrostatic potential energy surface was used to analyze the molecular interactions. KAT-LSER model and Hansen solubility parameters were used to investigate the solvent effect. Furthermore, the dissolution process thermodynamic properties of HM were calculated on the basis of the Wilson model. The dissolution process of HM is spontaneous, endothermic, and entropy increasing.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1162–1172 1162–1172"},"PeriodicalIF":2.0,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394143","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

Speed of Sound Measurements of Binary Mixtures of trans-1,2-Difluoroethylene (R-1132(E)) with Difluoromethane (R-32) or 2,3,3,3-Tetrafluoropropene (R-1234yf)

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-28 DOI: 10.1021/acs.jced.4c0053110.1021/acs.jced.4c00531

Aaron J. Rowane*, and , Elizabeth G. Rasmussen,

{"title":"Speed of Sound Measurements of Binary Mixtures of trans-1,2-Difluoroethylene (R-1132(E)) with Difluoromethane (R-32) or 2,3,3,3-Tetrafluoropropene (R-1234yf)","authors":"Aaron J. Rowane*,  and , Elizabeth G. Rasmussen, ","doi":"10.1021/acs.jced.4c0053110.1021/acs.jced.4c00531","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00531https://doi.org/10.1021/acs.jced.4c00531","url":null,"abstract":"The speed of sound of two binary mixtures containing 0.336 mole fraction trans-1,2-difluoroethylene (R-1132(E)) with difluoromethane (R-32) and 0.435 mole fraction R-1132(E) with 2,3,3,3-tetrafluoropropene (R-1234yf) was measured with a dual-path pulse-echo instrument. The speed of sound was measured along several pseudoisochores for each blend at temperatures ranging from 230 to 325 K for blends with R-32 and to 342 K for blends with R-1234yf. Measurements started at pressures just above each mixture’s bubble point pressure and were limited to 8 MPa to avoid potential disproportionation reactions of R-1132(E). The data were compared to multifluid models incorporating Helmholtz-energy-explicit equations of state (EOS) for each pure fluid. No binary interaction parameters for either the R-1132(E)/32 or R-1132(E)/1234yf system are currently available. Therefore, binary interaction parameters for chemically similar systems suggested by REFPROP version 10.0 were used. Deviations from the measured data to the EOS ranged from 5.5 to 11.0% for the R-1132(E)/32 system and from 0.4 to 1.8% for the R-1132(E)/1234yf system. These data will be used to refit the R-1132(E) EOS and fit mixture models for R-1132(E) blends with R-32 and R-1234yf.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"817–826 817–826"},"PeriodicalIF":2.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397372","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

Study on Vapor–Liquid Equilibrium of CaCl2 Solutions with Ionic Liquids: Modeling and Molecular Interaction Analysis

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-28 DOI: 10.1021/acs.jced.4c0053010.1021/acs.jced.4c00530

Chenglong Sun, Xia Li, Yahui Yin, Weilian Zhang, Chun Zhao, Xianzhen Xu* and Zhiguo Liu*,

{"title":"Study on Vapor–Liquid Equilibrium of CaCl2 Solutions with Ionic Liquids: Modeling and Molecular Interaction Analysis","authors":"Chenglong Sun, Xia Li, Yahui Yin, Weilian Zhang, Chun Zhao, Xianzhen Xu* and Zhiguo Liu*, ","doi":"10.1021/acs.jced.4c0053010.1021/acs.jced.4c00530","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00530https://doi.org/10.1021/acs.jced.4c00530","url":null,"abstract":"CaCl2 is a typical inorganic salt with a hygroscopic aqueous solution and a low eutectic point, and it has excellent snow-melting ability at low temperatures. The VLE of aqueous solutions of CaCl2 with three ionic liquids ([AOEMIM][BF4], [HOEMIM][BF4], and [EMIM][BF4]) over the pressure range of 6.3–99.8 kPa was investigated. The NRTL model was used for correlation fitting to the VLE data. The total average interaction and hydrogen bonding energies were investigated using the COSMOthermX 2021 software, and the interactions were further elucidated by analyzing the absorption peaks using FTIR. The results showed that the hydrogen bonding interaction energy of water molecules decreased with increasing ionic liquid concentration, resulting in increased volatility of water molecules and higher vapor pressure in high-concentration ionic liquid solutions. The order of the effects of the three ionic liquids on decreasing the hydrogen bonding interaction energy of water molecules was [AOEMIM][BF4] > [HOEMIM][BF4] > [EMIM][BF4].","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"972–983 972–983"},"PeriodicalIF":2.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397371","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

Speed of Sound Measurements of Binary Mixtures of trans-1,2-Difluoroethylene (R-1132(E)) with Difluoromethane (R-32) or 2,3,3,3-Tetrafluoropropene (R-1234yf). 反式-1,2-二氟乙烯 (R-1132(E)) 与二氟甲烷 (R-32) 或 2,3,3,3-四氟丙烯 (R-1234yf) 的二元混合物的声速测量。

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-28 eCollection Date: 2025-02-13 DOI: 10.1021/acs.jced.4c00531

Aaron J Rowane, Elizabeth G Rasmussen

{"title":"Speed of Sound Measurements of Binary Mixtures of trans-1,2-Difluoroethylene (R-1132(E)) with Difluoromethane (R-32) or 2,3,3,3-Tetrafluoropropene (R-1234yf).","authors":"Aaron J Rowane, Elizabeth G Rasmussen","doi":"10.1021/acs.jced.4c00531","DOIUrl":"10.1021/acs.jced.4c00531","url":null,"abstract":"The speed of sound of two binary mixtures containing 0.336 mole fraction trans-1,2-difluoroethylene (R-1132(E)) with difluoromethane (R-32) and 0.435 mole fraction R-1132(E) with 2,3,3,3-tetrafluoropropene (R-1234yf) was measured with a dual-path pulse-echo instrument. The speed of sound was measured along several pseudoisochores for each blend at temperatures ranging from 230 to 325 K for blends with R-32 and to 342 K for blends with R-1234yf. Measurements started at pressures just above each mixture's bubble point pressure and were limited to 8 MPa to avoid potential disproportionation reactions of R-1132(E). The data were compared to multifluid models incorporating Helmholtz-energy-explicit equations of state (EOS) for each pure fluid. No binary interaction parameters for either the R-1132(E)/32 or R-1132(E)/1234yf system are currently available. Therefore, binary interaction parameters for chemically similar systems suggested by REFPROP version 10.0 were used. Deviations from the measured data to the EOS ranged from 5.5 to 11.0% for the R-1132(E)/32 system and from 0.4 to 1.8% for the R-1132(E)/1234yf system. These data will be used to refit the R-1132(E) EOS and fit mixture models for R-1132(E) blends with R-32 and R-1234yf.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"817-826"},"PeriodicalIF":2.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11848904/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143497543","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}

引用次数: 0

Investigations on the Uncertainties of Solubilities of Salts in Solid-Liquid Phase Equilibria of Water–Salt Systems: Taking the Ternary System LiCl–MgCl2–H2O as an Example

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-27 DOI: 10.1021/acs.jced.4c0049110.1021/acs.jced.4c00491

Xiang Zhang, Shi-Hua Sang*, Hu Chen, Lan-Rong Zhao, Xiao Zhang and Xiao-Feng Guo,

{"title":"Investigations on the Uncertainties of Solubilities of Salts in Solid-Liquid Phase Equilibria of Water–Salt Systems: Taking the Ternary System LiCl–MgCl2–H2O as an Example","authors":"Xiang Zhang, Shi-Hua Sang*, Hu Chen, Lan-Rong Zhao, Xiao Zhang and Xiao-Feng Guo, ","doi":"10.1021/acs.jced.4c0049110.1021/acs.jced.4c00491","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00491https://doi.org/10.1021/acs.jced.4c00491","url":null,"abstract":"More and more studies of phase equilibria focus on the accuracy of the solubility data. Consequently, in this work, the uncertainties of Cl– and Mg2+ content in equilibrium solution were calculated in steps by using the Guide to the Expression of Uncertainty in Measurement (GUM) method on the basis of experimental studies. The uncertainty components that may be introduced during the experiment were investigated and calculated, and then, the synthetic standard uncertainty was obtained. The major factors that introduce uncertainty during the experiment are the sampling volume, temperature variations, capacity tolerances of the glassware, etc. According to the uncertainty model established in this work, the uncertainties of the solubilities of salts LiCl and MgCl2 in the ternary system LiCl–MgCl2–H2O were calculated, respectively. The results indicated that the maximum uncertainty of the solubility of LiCl does not exceed ±0.41 and the minimum uncertainty is not less than ±0.17 in mass percent. Moreover, the maximum uncertainty of the solubility of MgCl2 does not exceed ±0.29 in mass percent. As a result, the solubility diagrams with uncertainties of the ternary system LiCl–MgCl2–H2O were plotted in detail. This GUM method can also be widely used to evaluate thermodynamically relevant measurements in solution.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1139–1150 1139–1150"},"PeriodicalIF":2.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397363","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 IR Spectral Insights in [Emim][Triflate] and 2-Alkoxyethanol Mixtures: Refractive Index Predictions Using Classical Theories and Machine Learning

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-24 DOI: 10.1021/acs.jced.4c0060110.1021/acs.jced.4c00601

Aarthi Sai Meghana Munnangi, Sreenivasa Rao Aangothu, V. B. R. K. Krishnan, Lakshmi Tulasi Ravulapalli and Munnangi Srinivasa Reddy*,

{"title":"Molecular Interactions and IR Spectral Insights in [Emim][Triflate] and 2-Alkoxyethanol Mixtures: Refractive Index Predictions Using Classical Theories and Machine Learning","authors":"Aarthi Sai Meghana Munnangi, Sreenivasa Rao Aangothu, V. B. R. K. Krishnan, Lakshmi Tulasi Ravulapalli and Munnangi Srinivasa Reddy*, ","doi":"10.1021/acs.jced.4c0060110.1021/acs.jced.4c00601","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00601https://doi.org/10.1021/acs.jced.4c00601","url":null,"abstract":"This work investigates the molecular interactions in binary mixes of the ionic liquid [Emim][triflate] with the organic solvents 2-ethoxyethanol (2-EE) and 2-propoxyethanol (2-PE) by analyzing their refractive indices across varying temperatures and mole fractions. Ionic liquids possess low vapor pressure and thermal stability; when amalgamated with organic solvents, they yield combinations with superior properties, rendering them advantageous for synthesis, catalysis, and separation operations. The refractive index, a sensitive parameter for detecting molecular interactions, was complemented by IR spectral analysis to provide insights into the specific bonding interactions between the ionic liquid and the solvents. Additionally, various refractive index mixing rules such as Arago–Biot, Gladstone–Dale, and Lorentz–Lorenz were evaluated against the experimental data, comparing the accuracy levels. Furthermore, machine learning (ML) techniques were applied to develop a predictive model for the refractive index of these mixtures. The ML models were trained using a polynomial regression and Random Forest approaches, evaluating their performance using standard metrics such as the Root Mean Squared Error (RMSE), Mean Absolute Error (MAE) and R2 using k-fold cross-validation. This combination of experimental data and ML offers a comprehensive method for predicting the behavior of such binary mixtures, helping to further understand their dynamics and applications.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"864–877 864–877"},"PeriodicalIF":2.0,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397307","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

Isobaric Vapor–Liquid Equilibrium of Binary Mixtures of Acetophenone and 1-Phenylethanol at 3.00, 5.00, 10.00, and 15.00 kPa

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-24 DOI: 10.1021/acs.jced.4c0062810.1021/acs.jced.4c00628

Fengzhi Li, Wangfeng Cai, Yang Xiao, Yujie Yao and Yan Wang*,

引用次数: 0