Journal of Chemical & Engineering Data最新文献

{"title":"Study of Density, Sound Velocity, And Conductance of Levocetirizine in Aqueous Sodium Chloride at Variable Temperatures","authors":"Navya Grover*,&nbsp;Vivek Pathania,&nbsp;Shashi Kiran Vermani,&nbsp;Bal Krishan Vermani and Shrutila Sharma,&nbsp;","doi":"10.1021/acs.jced.4c0016510.1021/acs.jced.4c00165","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00165https://doi.org/10.1021/acs.jced.4c00165","url":null,"abstract":"<p >Levocetirizine (LC), an antihistaminic, was tested in aqueous solutions with NaCl for density, sound velocity, and conductance. Volumetric and compressibility properties of an electrolyte-containing aqueous drug solution were investigated by evaluating trends in certain parameters and studying solute–solvent interactions in the ternary system. To study the effect of drug concentration and temperature on system behavior, experiments were conducted at varying drug concentrations (0–0.10 mol. kg^–1), NaCl concentrations (0.05, 0.10, and 0.15 mol·kg^–1), and temperatures (298.15, 308.15, and 318.15 K). In aqueous solutions, both specific and nonspecific LC–electrolyte interactions stabilize the solution mixture. Conductance tests have shown that drug molecules in sodium chloride solutions at different concentrations alter their structure. Different studies have been used to elucidate aqueous electrolytic solution interactions. Studying these systems helps illuminate drug action mechanisms and electrolyte–drug chemistry.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3698–3717 3698–3717"},"PeriodicalIF":2.0,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641091","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 Fmoc-l-valine in Fourteen Monosolvents: Characterization, Determination, Analysis, and Model Correlation","authors":"Junjie Li,&nbsp;Long Zhao,&nbsp;Xin Xing,&nbsp;Yusheng Xiao,&nbsp;Min Ding,&nbsp;Peng Wang* and Bingbing Li*,&nbsp;","doi":"10.1021/acs.jced.4c0041910.1021/acs.jced.4c00419","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00419https://doi.org/10.1021/acs.jced.4c00419","url":null,"abstract":"<p >The mole fraction solubility of Fmoc-<span>l</span>-valine in 14 pure solvents (methanol, ethanol <i>n</i>-propanol, isopropanol, <i>n</i>-butanol, isobutanol, <i>sec</i>-butanol, <i>n</i>-pentanol, isopentanol, butyl acetate, acetone, acetonitrile, 2-butanone, dimethyl carbonate) was determined by the static gravimetric method at a temperature range of 283.15 to 323.15 K under a pressure of 101.2 kPa. Among the 14 monosolvents, solubility increased with the increase of absolute temperature. The order of solubility is as follows: acetone (0.06274 mol/mol) &gt; 2-butanone (0.05704 mol/mol) &gt; methanol (0.03966 mol/mol) &gt; ethanol (0.03124 mol/mol) &gt; <i>sec</i>-butanol (0.02749 mol/mol) &gt; <i>n</i>-propanol (0.02535 mol/mol) &gt; <i>n</i>-butanol (0.02445 mol/mol) &gt; <i>n</i>-pentanol (0.02335 mol/mol) &gt; butyl acetate (0.02088 mol/mol) &gt; isopropanol (0.02038 mol/mol) &gt; isopentanol (0.01916 mol/mol) &gt; isobutanol (0.01525 mol/mol) &gt; dimethyl carbonate (0.01078 mol/mol) &gt; acetonitrile (0.004770 mol/mol). The equilibrium solid phase of Fmoc-<span>l</span>-valine in the solvent systems was characterized by powder X-ray diffraction analysis. The solubility data were fitted using the modified Apelblat model, NRTL model, UNIQUAC model, and Margules model; at the same time, the model parameters and data deviation values were calculated. The results showed that the modified Apelblat model had better correlation results. Interaction energy, interaction region indicator (IRI), and molecular electrostatic potential surface (MEPS) were used to determine the internal interactions within Fmoc-<span>l</span>-valine solutions. The Hansen solubility parameters (HSPs) was utilized to assess the solvents’ capability and to elucidate its ability to dissolve Fmoc-<span>l</span>-valine. Furthermore, the mixing thermodynamic characteristics of Fmoc-<span>l</span>-valine in selected solvents were calculated using the NRTL model, which revealed that the mixing process was spontaneous and entropy-driven. The solubility data can be used for the preparation and optimization of the Fmoc-<span>l</span>-valine crystallization processes.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4171–4185 4171–4185"},"PeriodicalIF":2.0,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641087","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":"Thermophysical Study of 1-Butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide and 1-Butyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide","authors":"Hamid Djebouri,&nbsp;Saeda Didaoui,&nbsp;Sahar Mrad,&nbsp;Alberto Lafuente and Carlos Lafuente*,&nbsp;","doi":"10.1021/acs.jced.4c0025510.1021/acs.jced.4c00255","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00255https://doi.org/10.1021/acs.jced.4c00255","url":null,"abstract":"<p >Ionic liquids are of great interest for scientists and chemical industries owing to their fascinating properties and their versatile applications. Herein, we focus on the thermophysical properties of two isomeric pyridinium-based ionic liquids: 1-butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide and 1-butyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide. Experimental investigation of the liquids involved the measurement of their thermodynamic and transport properties, namely, density, speed of sound, refractive index, surface tension, isobaric molar heat capacity, kinematic viscosity, and electrical conductivity. These measurements were performed in the temperature range of 278.15–323.15 K and ambient pressure of 100 kPa. Subsequently, additional properties such as isobaric expansivity, isentropic compressibility, free molar volume, and dynamic viscosity were calculated. Results were discussed considering the structural differences between the isomers, particularly focusing on the influence of the alkyl chain position in the cation on the investigated properties.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3739–3746 3739–3746"},"PeriodicalIF":2.0,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00255","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641090","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":"Thermophysical Study of 1-Butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide and 1-Butyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide","authors":"Hamid Djebouri, Saeda Didaoui, Sahar Mrad, Alberto Lafuente, Carlos Lafuente","doi":"10.1021/acs.jced.4c00255","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00255","url":null,"abstract":"Ionic liquids are of great interest for scientists and chemical industries owing to their fascinating properties and their versatile applications. Herein, we focus on the thermophysical properties of two isomeric pyridinium-based ionic liquids: 1-butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide and 1-butyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide. Experimental investigation of the liquids involved the measurement of their thermodynamic and transport properties, namely, density, speed of sound, refractive index, surface tension, isobaric molar heat capacity, kinematic viscosity, and electrical conductivity. These measurements were performed in the temperature range of 278.15–323.15 K and ambient pressure of 100 kPa. Subsequently, additional properties such as isobaric expansivity, isentropic compressibility, free molar volume, and dynamic viscosity were calculated. Results were discussed considering the structural differences between the isomers, particularly focusing on the influence of the alkyl chain position in the cation on the investigated properties.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"17 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188042","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":"Analysis of Viscometric and Conductometric Properties of l-Ascorbic Acid in Aqueous Potassium Chloride and Diammonium Hydrogen Phosphate","authors":"Prachiprava Mohapatra, Sulochana Singh, Malabika Talukdar","doi":"10.1021/acs.jced.4c00350","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00350","url":null,"abstract":"In the present study, we report the experimental viscometric and conductometric properties of vitamins, namely, <span>l</span>-ascorbic acid (LAA), in aqueous and binary aqueous potassium chloride (KCl)/diammonium hydrogen phosphate (DAP) within the concentration range 0.01–0.15 mol kg^–1 at <i>T</i> = 293.15, 298.15, 303.15, 308.15, and 313.15 K. The experimentally obtained dynamic viscosity values and the molarity of solutions have been correlated according to the Jones–Dole equation to derive the Falkenhagen coefficient <i>A</i>, Jones–Dole viscosity <i>B</i>-coefficient, and temperature derivative of <i>B</i>-coefficient, i.e., (∂<i>B</i>/∂<i>T</i>). Free energy of activation for viscous flow per mole of solvent (Δμ₁^0#) and per mole of solute (Δμ₂^0#), entropy, and enthalpy of activation for viscous flow per mole of solvent (Δ<i>S</i>₂^0# and Δ<i>H</i>₂^0#, respectively) have also been computed. Conductometric parameters like molar conductance (Λ_m), Walden factor (Λ_m⁰η₀), thermodynamic parameters for ion association, and activation energy for charge mobility have been determined. These parameters were qualitatively correlated with changes in the structure of water that occurs when <span>LAA</span> interacts with KCl/DAP in aqueous media.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"37 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188011","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":"Analysis of Viscometric and Conductometric Properties of l-Ascorbic Acid in Aqueous Potassium Chloride and Diammonium Hydrogen Phosphate","authors":"Prachiprava Mohapatra,&nbsp;Sulochana Singh* and Malabika Talukdar*,&nbsp;","doi":"10.1021/acs.jced.4c0035010.1021/acs.jced.4c00350","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00350https://doi.org/10.1021/acs.jced.4c00350","url":null,"abstract":"<p >In the present study, we report the experimental viscometric and conductometric properties of vitamins, namely, <span>l</span>-ascorbic acid (LAA), in aqueous and binary aqueous potassium chloride (KCl)/diammonium hydrogen phosphate (DAP) within the concentration range 0.01–0.15 mol kg^–1 at <i>T</i> = 293.15, 298.15, 303.15, 308.15, and 313.15 K. The experimentally obtained dynamic viscosity values and the molarity of solutions have been correlated according to the Jones–Dole equation to derive the Falkenhagen coefficient <i>A</i>, Jones–Dole viscosity <i>B</i>-coefficient, and temperature derivative of <i>B</i>-coefficient, i.e., (∂<i>B</i>/∂<i>T</i>). Free energy of activation for viscous flow per mole of solvent (Δμ₁^0#) and per mole of solute (Δμ₂^0#), entropy, and enthalpy of activation for viscous flow per mole of solvent (Δ<i>S</i>₂^0# and Δ<i>H</i>₂^0#, respectively) have also been computed. Conductometric parameters like molar conductance (Λ_m), Walden factor (Λ_m⁰η₀), thermodynamic parameters for ion association, and activation energy for charge mobility have been determined. These parameters were qualitatively correlated with changes in the structure of water that occurs when <span>LAA</span> interacts with KCl/DAP in aqueous media.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3805–3818 3805–3818"},"PeriodicalIF":2.0,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641088","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 Measurement and Model Correlation of 4-Acetoxyazetidin-2-one in 12 Pure Solvents and One Binary Solvent at 293.15 to 333.15 K","authors":"Kai Fu,&nbsp;Shouxiang Jiang,&nbsp;Xiangyu Sun,&nbsp;Haibo Mu,&nbsp;Gengxiu Zheng* and Guan Wang*,&nbsp;","doi":"10.1021/acs.jced.4c0033310.1021/acs.jced.4c00333","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00333https://doi.org/10.1021/acs.jced.4c00333","url":null,"abstract":"<p >The solubility of 4-acetoxyazetidin-2-one (4-AA) in twelve pure solvents (methanol, ethanol, ethyl acetate, <i>n</i>-butyl acetate, cyclohexane, <i>n</i>-hexane, <i>n</i>-heptane, tetrahydrofuran, chloroform, acetonitrile, acetone, and toluene) and one binary solvent system (ethyl acetate + <i>n-</i>heptane) was measured by a dynamic laser monitoring method at temperatures ranging from 293.15 to 333.15 K. The results indicated that the solubility of 4-AA increased with rising temperature and with a higher molar fraction of ethyl acetate in the binary solvent. Eight models (Apelblat, Van’t Hoff, λh, Wilson, NRTL, CNIBS/R–K, Apelblat–Jouyban–Acree, and Van’t Hoff–Jouyban–Acree) were used to correlate the solubility data. The results showed that the Van’t Hoff model best correlated with the experimental values in pure solvent, while, the CNIBS/R–K model demonstrated the highest fitting accuracy in the binary solvent system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4114–4126 4114–4126"},"PeriodicalIF":2.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640638","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 Measurement and Model Correlation of 4-Acetoxyazetidin-2-one in 12 Pure Solvents and One Binary Solvent at 293.15 to 333.15 K","authors":"Kai Fu, Shouxiang Jiang, Xiangyu Sun, Haibo Mu, Gengxiu Zheng, Guan Wang","doi":"10.1021/acs.jced.4c00333","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00333","url":null,"abstract":"The solubility of 4-acetoxyazetidin-2-one (4-AA) in twelve pure solvents (methanol, ethanol, ethyl acetate, <i>n</i>-butyl acetate, cyclohexane, <i>n</i>-hexane, <i>n</i>-heptane, tetrahydrofuran, chloroform, acetonitrile, acetone, and toluene) and one binary solvent system (ethyl acetate + <i>n-</i>heptane) was measured by a dynamic laser monitoring method at temperatures ranging from 293.15 to 333.15 K. The results indicated that the solubility of 4-AA increased with rising temperature and with a higher molar fraction of ethyl acetate in the binary solvent. Eight models (Apelblat, Van’t Hoff, λh, Wilson, NRTL, CNIBS/R–K, Apelblat–Jouyban–Acree, and Van’t Hoff–Jouyban–Acree) were used to correlate the solubility data. The results showed that the Van’t Hoff model best correlated with the experimental values in pure solvent, while, the CNIBS/R–K model demonstrated the highest fitting accuracy in the binary solvent system.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"29 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224652","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":"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,&nbsp;Xianqiang Li,&nbsp;Chundong Zhang*,&nbsp;Leiyu Zhang and Ruxing Gao*,&nbsp;","doi":"10.1021/acs.jced.4c0031710.1021/acs.jced.4c00317","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00317https://doi.org/10.1021/acs.jced.4c00317","url":null,"abstract":"<p >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 CO₂, in this work, vapor–liquid equilibrium (VLE) data were measured for the binary system of CO₂ + 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 CO₂ absorption performance, followed by methyl propionate, ethyl propionate, and ethyl isobutyrate. In addition, the average absolute relative deviations of the molar fractions of CO₂ 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 CO₂ absorption solvents but also provide the basic thermodynamic data for the syngas purification process.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3943–3951 3943–3951"},"PeriodicalIF":2.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640636","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":"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, Jinyan Zhang","doi":"10.1021/acs.jced.4c00279","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00279","url":null,"abstract":"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.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"24 1","pages":""},"PeriodicalIF":2.694,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142188013","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}