{"title":"Measurement of Vapor–Liquid Equilibrium Data for Binary Systems CO2 + Ethyl Propionate, Methyl Propionate, Ethyl Acetate, and Ethyl Isobutyrate at 253.15 K","authors":"Yufan Zhao, Xianqiang Li, Chundong Zhang, Leiyu Zhang, Ruxing Gao","doi":"10.1021/acs.jced.4c00317","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00317","url":null,"abstract":"In order to improve the decarbonization capacity of the absorbent in the syngas purification process in industry, selecting and developing more efficient physical solvents has become a breakthrough direction. Considering that ester solvents have great potential for absorbing CO<sub>2</sub>, in this work, vapor–liquid equilibrium (VLE) data were measured for the binary system of CO<sub>2</sub> + ethyl propionate, methyl propionate, ethyl acetate, and ethyl isobutyrate at 253.15 K. Herein, the operating pressure ranges from 0.3 to 1.7 MPa. The experimental data were correlated by Peng–Robinson (PR) and Soave–Redlich–Kwong (SRK) equations of state with van der Waals (vdW) mixing rules. Among the aforementioned equations, the PR equation of state correlates the experimental data better above 1.2 MPa. Moreover, it can be found that ethyl acetate has the best CO<sub>2</sub> absorption performance, followed by methyl propionate, ethyl propionate, and ethyl isobutyrate. In addition, the average absolute relative deviations of the molar fractions of CO<sub>2</sub> in the vapor phase and measured pressures were calculated for each system. As a result, the overall deviations were less than 0.02% and 4%, respectively, indicating that the measured experimental values are stable and reliable. This work will not only provide a reference for screening efficient CO<sub>2</sub> absorption solvents but also provide the basic thermodynamic data for the syngas purification process.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"27 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188110","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}
Haodong Wang, Xiaoxue Nie, Lin Hao and Jinyan Zhang*,
{"title":"Solid–Liquid Phase Equilibria of Chrysin in 12 Pure Solvents: Measurement, Model Evaluation, Solvent Effect, and Molecular Simulation","authors":"Haodong Wang, Xiaoxue Nie, Lin Hao and Jinyan Zhang*, ","doi":"10.1021/acs.jced.4c0027910.1021/acs.jced.4c00279","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00279https://doi.org/10.1021/acs.jced.4c00279","url":null,"abstract":"<p >The solubility of chrysin in 12 pure solvents (ethanol, isobutanol, 1-pentanol, ethyl formate, methyl acetate, butyl acetate, <i>n</i>-propyl acetate, isopropyl acetate, amyl acetate, ethyl propionate, methyl butyrate, and acetonitrile) was determined at different temperatures (<i>T</i> = 290.15 to 323.15 K) and correlated by the Apelblat model, λ<i>h</i> equation, non-random two-liquid model, and Wilson model. The results indicated that the solubility of chrysin is positively correlated with temperature, and the Apelblat model presented the most satisfactory regression result by comparing the root mean square deviation and relative average deviation values to those of other models. Furthermore, the related intermolecular simulations and solvation effects were assigned to explore the possible factors determining the solubility of chrysin. The final result confirmed that the dissolution process of chrysin is very complicated, which is not decided by only a single factor.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4079–4088 4079–4088"},"PeriodicalIF":2.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640637","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}
Fei Lin, Zhida Zuo, Bei Cao, Hui Wang, Linghong Lu, Xiaohua Lu, Yudan Zhu, Xiaoyan Ji
{"title":"A Comprehensive Study of Density, Viscosity, and Electrical Conductivity of Choline Halide-Based Eutectic Solvents in H2O","authors":"Fei Lin, Zhida Zuo, Bei Cao, Hui Wang, Linghong Lu, Xiaohua Lu, Yudan Zhu, Xiaoyan Ji","doi":"10.1021/acs.jced.4c00218","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00218","url":null,"abstract":"This work focused on how the addition of H<sub>2</sub>O influences the properties of eutectic solvents with different anions and hydroxyl group numbers. Choline halides (ChCl, ChBr, and ChI) were chosen as the hydrogen bond acceptors, while ethylene glycol (EG) and glycerol (Gly) acted as the hydrogen bond donors at a 1:2 molar ratio. The density and viscosity measurements were conducted for four out of six systems, specifically those containing Br<sup>–</sup> and I<sup>–</sup>, across appropriate temperature and concentration ranges. Moreover, electrical conductivities were measured for all six systems. The excess molar volume and viscosity deviation were obtained and combined with those of (ChCl/EG + H<sub>2</sub>O) and (ChCl/Gly + H<sub>2</sub>O) for further analysis. The excess molar volume and the viscosity deviation both indicate that the contribution of H-bonding interactions is greater than packing effects, and the strengths of the H-bonding interaction are in the orders of Cl<sup>–</sup> > Br<sup>–</sup> > I<sup>–</sup> and Gly > EG. Under the competition of ion concentration, viscosity, and ion interaction, the specific conductivity of the eutectic solvent solution first increases to a maximum and then decreases.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"62 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224671","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}
Fei Lin, Zhida Zuo, Bei Cao, Hui Wang, Linghong Lu, Xiaohua Lu, Yudan Zhu* and Xiaoyan Ji*,
{"title":"A Comprehensive Study of Density, Viscosity, and Electrical Conductivity of Choline Halide-Based Eutectic Solvents in H2O","authors":"Fei Lin, Zhida Zuo, Bei Cao, Hui Wang, Linghong Lu, Xiaohua Lu, Yudan Zhu* and Xiaoyan Ji*, ","doi":"10.1021/acs.jced.4c0021810.1021/acs.jced.4c00218","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00218https://doi.org/10.1021/acs.jced.4c00218","url":null,"abstract":"<p >This work focused on how the addition of H<sub>2</sub>O influences the properties of eutectic solvents with different anions and hydroxyl group numbers. Choline halides (ChCl, ChBr, and ChI) were chosen as the hydrogen bond acceptors, while ethylene glycol (EG) and glycerol (Gly) acted as the hydrogen bond donors at a 1:2 molar ratio. The density and viscosity measurements were conducted for four out of six systems, specifically those containing Br<sup>–</sup> and I<sup>–</sup>, across appropriate temperature and concentration ranges. Moreover, electrical conductivities were measured for all six systems. The excess molar volume and viscosity deviation were obtained and combined with those of (ChCl/EG + H<sub>2</sub>O) and (ChCl/Gly + H<sub>2</sub>O) for further analysis. The excess molar volume and the viscosity deviation both indicate that the contribution of H-bonding interactions is greater than packing effects, and the strengths of the H-bonding interaction are in the orders of Cl<sup>–</sup> > Br<sup>–</sup> > I<sup>–</sup> and Gly > EG. Under the competition of ion concentration, viscosity, and ion interaction, the specific conductivity of the eutectic solvent solution first increases to a maximum and then decreases.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4362–4376 4362–4376"},"PeriodicalIF":2.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00218","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844053","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}
Lisa Rueben, Philipp Rehner, Joachim Gross and André Bardow*,
{"title":"Permittivity Modeling in Electrolyte PC-SAFT","authors":"Lisa Rueben, Philipp Rehner, Joachim Gross and André Bardow*, ","doi":"10.1021/acs.jced.4c0034710.1021/acs.jced.4c00347","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00347https://doi.org/10.1021/acs.jced.4c00347","url":null,"abstract":"<p >Accurately modeling the thermodynamic properties of electrolyte systems is key to designing decarbonized energy and chemical processes. For this purpose, a promising model class are electrolyte equations of state. These electrolyte equations of state require the relative static permittivity as an important input. The permittivity in solution deviates from the solvent permittivity, particularly at high ion concentrations. This deviation necessitates an approach to account for this dielectric decrement. This work presents a model for the dielectric decrement in the electrolyte equation of state ePC-SAFT. For this purpose, we extend ePC-SAFT by integrating our previous model for the relative static permittivity, based on perturbation theory. To account for the dielectric decrement, we obtain ion-specific permittivity parameters by adjusting to experimental mean ionic activity coefficients of water–salt mixtures. With a relative deviation of 4.1% averaged over all studied mixtures, the proposed approach accurately models mean ionic activity coefficients for lithium salts, sodium salts, potassium salts, and hydrogen halides. Moreover, the approach outperforms the common linear mixing approach based on the mole fraction. In this work, ePC-SAFT is implemented in the open-source software framework for equations of state FeO<sub>s</sub> and can be used as an easy-to-install Python package.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"3044–3054 3044–3054"},"PeriodicalIF":2.0,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00347","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167048","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}
Thomas M. Klapötke*, Laura Lodetti, Andreas Neuer and Elena Reinhardt,
{"title":"The Volatility of Energetic Materials and How to Safely Determine Them: Exemplified by Nitro-Pyrazoles via Transpiration Method, Differential Scanning, and Bomb Calorimetry","authors":"Thomas M. Klapötke*, Laura Lodetti, Andreas Neuer and Elena Reinhardt, ","doi":"10.1021/acs.jced.4c0022010.1021/acs.jced.4c00220","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00220https://doi.org/10.1021/acs.jced.4c00220","url":null,"abstract":"<p >This publication presents a detailed examination of the volatility of high energy density materials, specifically focusing on pure nitro-pyrazoles. The study uses the transpiration method to measure the vapor pressure and corresponding parameters of these energetic materials in the range of 274–422 K, ensuring safety and accuracy. The investigations were supported by analysis using differential scanning and bomb calorimetry in order to incorporate parameters such as the molar heat capacity and molar standard enthalpy of formation. The vapor pressure provides crucial insights into the phase change ability of these substances and is fundamental for understanding the risk associated with handling these materials, their potential for detection, and their overall thermodynamic behavior. The publication thoroughly discusses the safety measures in place to handle these blastable materials, the innovative use of open and modular setups, and the advantages of using diluted samples for analysis. The results of the study contribute significantly to the knowledge of the volatility behavior of these compounds and offer guidance about their safe handling and potential applications.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 9","pages":"2959–2966 2959–2966"},"PeriodicalIF":2.0,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167006","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}
Lisa Rueben, Philipp Rehner, Joachim Gross, André Bardow
{"title":"Permittivity Modeling in Electrolyte PC-SAFT","authors":"Lisa Rueben, Philipp Rehner, Joachim Gross, André Bardow","doi":"10.1021/acs.jced.4c00347","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00347","url":null,"abstract":"Accurately modeling the thermodynamic properties of electrolyte systems is key to designing decarbonized energy and chemical processes. For this purpose, a promising model class are electrolyte equations of state. These electrolyte equations of state require the relative static permittivity as an important input. The permittivity in solution deviates from the solvent permittivity, particularly at high ion concentrations. This deviation necessitates an approach to account for this dielectric decrement. This work presents a model for the dielectric decrement in the electrolyte equation of state ePC-SAFT. For this purpose, we extend ePC-SAFT by integrating our previous model for the relative static permittivity, based on perturbation theory. To account for the dielectric decrement, we obtain ion-specific permittivity parameters by adjusting to experimental mean ionic activity coefficients of water–salt mixtures. With a relative deviation of 4.1% averaged over all studied mixtures, the proposed approach accurately models mean ionic activity coefficients for lithium salts, sodium salts, potassium salts, and hydrogen halides. Moreover, the approach outperforms the common linear mixing approach based on the mole fraction. In this work, ePC-SAFT is implemented in the open-source software framework for equations of state FeO<sub>s</sub> and can be used as an easy-to-install Python package.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"27 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188014","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}
Thomas M. Klapötke, Laura Lodetti, Andreas Neuer, Elena Reinhardt
{"title":"The Volatility of Energetic Materials and How to Safely Determine Them: Exemplified by Nitro-Pyrazoles via Transpiration Method, Differential Scanning, and Bomb Calorimetry","authors":"Thomas M. Klapötke, Laura Lodetti, Andreas Neuer, Elena Reinhardt","doi":"10.1021/acs.jced.4c00220","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00220","url":null,"abstract":"This publication presents a detailed examination of the volatility of high energy density materials, specifically focusing on pure nitro-pyrazoles. The study uses the transpiration method to measure the vapor pressure and corresponding parameters of these energetic materials in the range of 274–422 K, ensuring safety and accuracy. The investigations were supported by analysis using differential scanning and bomb calorimetry in order to incorporate parameters such as the molar heat capacity and molar standard enthalpy of formation. The vapor pressure provides crucial insights into the phase change ability of these substances and is fundamental for understanding the risk associated with handling these materials, their potential for detection, and their overall thermodynamic behavior. The publication thoroughly discusses the safety measures in place to handle these blastable materials, the innovative use of open and modular setups, and the advantages of using diluted samples for analysis. The results of the study contribute significantly to the knowledge of the volatility behavior of these compounds and offer guidance about their safe handling and potential applications.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"37 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188044","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}
Patrick S. Schmidt, Xiaohan Huang, Andreas P. Fröba
{"title":"Fick Diffusion Coefficients and Thermal Diffusivities in Binary Liquid Mixtures Containing Alkanes and/or Cyclic Hydrocarbons by Using the Shadowgraph Method","authors":"Patrick S. Schmidt, Xiaohan Huang, Andreas P. Fröba","doi":"10.1021/acs.jced.4c00290","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00290","url":null,"abstract":"The present work reports Fick diffusion coefficients <i>D</i><sub>11</sub> and thermal diffusivities <i>a</i> of binary liquid mixtures containing <i>n</i>-heptane, 2,3-dimethylpentane, methylcyclohexane, toluene, <i>n</i>-decane, butylcyclohexane, butylbenzene, naphthalene, <i>cis</i>- or <i>trans</i>-decahydronaphthalene, 1,2,3,4-tetrahydronaphthalene, diphenylmethane, dicyclohexylmethane, ortho-benzyltoluene, or ortho-perhydrobenzyltoluene at equimolar composition determined by the shadowgraph method. Experiments were performed in the compressed liquid phase at temperatures <i>T</i> from (298 to 473) K and pressures <i>p</i> ≈ (0.1 to 1.4) MPa as well as at <i>p</i> from (0.1 to 30) MPa and <i>T</i> = 298 K or, studying a mixture of naphthalene and toluene, <i>T</i> = 373 K. <i>D</i><sub>11</sub> and <i>a</i> were determined with average expanded experimental uncertainties (<i>k</i> = 2) of (13 and 8.0)% and their relationships to the molecular characteristics of the mixture components were analyzed. For <i>D</i><sub>11</sub>, dependencies on the molar mass, viscosity, and molecular structures such as branching, alkane (side) chain length, stereoisomerism, and aromatic or aliphatic rings of the mixture components were identified. Regarding <i>a</i>, only influences related to stereoisomerism as well as diphenylmethane, ortho-benzyltoluene, and their hydrogenated species were found. Additionally, the <i>T</i>-dependent <i>D</i><sub>11</sub> and <i>a</i> data were compared to corresponding data from the literature.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"27 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188017","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}
David Appelhaus, Fabian Claus, Sabine Knoblauch, Katharina Jasch, Stephan Scholl
{"title":"Density, Viscosity, Refractive Index, and Surface Tension of Binary Mixtures of 3-oxa-1,5-Pentanediol with 2-Propanol, 1,2,3-Propanetriol, and 1-Decanol from 283.15 to 403.15 K as Reference Systems for Evaporation Experiments","authors":"David Appelhaus, Fabian Claus, Sabine Knoblauch, Katharina Jasch, Stephan Scholl","doi":"10.1021/acs.jced.4c00152","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00152","url":null,"abstract":"Thermophysical properties of potential reference systems for the characterization of evaporators, especially wiped film evaporators, are presented. Therefore, the binary mixtures of diethylene glycol (IUPAC: 3-oxa-1,5-pentanediol) with decan-1-ol, glycerol (IUPAC: 1,2,3-propanetriol) and isopropyl alcohol (IUPAC: 2-propanol) were considered. The refractive index at 293.15 K (589 nm) was measured using a refractrometer. The density was measured in a temperature range from 283.15 to 403.15 K depending on the boiling temperature of the fluids using an oscillating U-tube. The dynamic viscosity was determined in a temperature range from 283.15 to 403.15 K depending on the boiling temperature of the fluids using a kinematic viscometer based on a modified Couette measuring principle (Stabinger viscometer). The surface tension was measured in a temperature range from 293.15 to 363.15 K using the pendant drop method. The temperature dependence of the density, viscosity and surface tension of the pure components was described using standard literature models. The excess properties excess refractive index, excess molar volume, Δln(η/mPa·s)<sup><i>E</i></sup> and excess parachor were modeled using a temperature dependent Redlich–Kister approach.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"44 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188015","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}