Journal of Chemical & Engineering Data最新文献

{"title":"Machine Learning for Generating and Analyzing Thermophysical Data: Where We Are and Where We’re Going","authors":"Rose K. Cersonsky*, Bingqing Cheng, David Kofke and Erich A. Müller, ","doi":"10.1021/acs.jced.4c00207","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00207","url":null,"abstract":"","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141312844","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":"Densities and Excess Molar Volumes of Binary Mixtures Constituted by 2,5-Dimethylfuran + Octane, Nonane, Decane, or Dodecane from 293.15 to 353.15 K","authors":"Francisco J. Verónico-Sanchez,&nbsp;Jairo J. Messner-Jiménez,&nbsp;Ricardo García-Morales,&nbsp;Octavio Elizalde-Solis*,&nbsp;Abel Zúñiga-Moreno* and José Domenzaín-González,&nbsp;","doi":"10.1021/acs.jced.4c00159","DOIUrl":"10.1021/acs.jced.4c00159","url":null,"abstract":"<p >The need for alternatives to fossil fuels motivates the study of compounds and mixtures with potential applications in an eventual energetic transition. Densities of binary mixtures comprising 2,5-dimethylfuran and four alkanes (octane, nonane, decane, and dodecane) were determined by using a U-shaped vibrating tube densimeter. The study was carried out at temperatures from 293.15 to 333.15 K, considering intervals of 5 K. The pressure was the atmospheric pressure of 0.078 MPa. The binary mixtures were prepared for the whole range of composition, at intervals near 0.1 in mole fraction. Isobaric thermal expansion coefficients were calculated, and their variation with respect to temperature and the alkane were examined. Excess molar volumes of the mixtures were obtained, resulting in positive deviations from ideality for the four systems. A relation between the magnitude of the deviation and the size of the alkane was observed. An empirical approach to modeling the excess molar volume, the Redlich–Kister correlation, was applied. Additionally, the theoretical model, the Prigogine–Flory–Patterson (PFP) model, was fitted to the excess molar volume data. The PFP model parameter was analyzed, and a relation with the size of the alkanes was found. The values of the parameters were of an order that agrees with the nature of the compounds in this work. Both approaches resulted in good agreement with the data and their suitability.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141255812","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":"Evaluation of Physicochemical Characteristics of Aqueous Bis(3-Aminopropyl)Amine and its Mixture with 2-Amino-2-Methyl-1-Propanol across Varied Temperatures and Concentrations toward Exploring New Solvents for CO2 Capture","authors":"Mehul Darji,&nbsp;Chetna Shukla,&nbsp;Sukanta K. Dash* and Kalisadhan Mukherjee*,&nbsp;","doi":"10.1021/acs.jced.4c00002","DOIUrl":"10.1021/acs.jced.4c00002","url":null,"abstract":"<p >The efficacy of amine solvents is pivotal for the absorption–desorption of CO₂ in postcombustion carbon capture. This study delves into the exploration of novel amine solvents, aiming to enhance the CO₂ capture efficiency. The physicochemical properties, including density, viscosity, and surface tension, are fundamental in evaluating the suitability of amine solvents for CO₂ capture. The present investigation is focused on measuring the physicochemical properties of aqueous bis(3-aminopropyl)amine (APA) and its mixture with the 2-amino-2-methyl-1-propanol (AMP) solvent system across a temperature range of 303–348 K. Correlation coefficients based on temperature and weight percentage are derived for each physicochemical property through rigorous regression analysis. The results exhibit excellent agreement between the measured and calculated data, with average absolute deviations of 0.051% for density, 3.115% for viscosity, and 0.491% for surface tension. This comprehensive exploration contributes valuable insights for the development of a promising solvent system for CO₂ capture.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196179","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":"Liquid–Liquid Equilibrium Data and Mechanism for Separating Thiophene from Heptane Using Mixed Solvents","authors":"Chong Yang*,&nbsp;Shimin Xu,&nbsp;Yuyao Xie,&nbsp;Yepeng Xiao,&nbsp;Lihua Cheng and Xinping Ouyang,&nbsp;","doi":"10.1021/acs.jced.4c00154","DOIUrl":"10.1021/acs.jced.4c00154","url":null,"abstract":"<p >Solvent extraction is a promising method for removing organic sulfides from fuel oils in refineries. However, selecting an appropriate extractant requires a fundamental understanding of liquid–liquid equilibria. In this study, we collected liquid–liquid equilibrium (LLE) data for ternary heptane + thiophene + solvent systems at 298.2 K and 101.3 kPa. The extraction capabilities of the selected solvents (ethylene glycol (EG), <i>N</i>-formylmorpholine, 1,3-propanediol, 1,4-butanediol, 1,2-propanediol, <i>N</i>-methyl-2-pyrrolidone (NMP), <i>N</i>,<i>N</i>-dimethylacetamide, and benzyl alcohol) for separating heptane and thiophene were assessed based on the distribution constant (<i>D</i>) and separation factor (<i>S</i>). NMP exhibited the highest <i>D</i> value, whereas EG exhibited the lowest. In contrast, the EG had the highest <i>S</i> value. Therefore, to balance <i>D</i> and <i>S</i> simultaneously, mixtures of EG and NMP at different molar ratios were used as extractants. Molecular-level investigation into the separation mechanism was conducted via molecular dynamics simulations and density functional theory calculations. The enhanced <i>S</i> value of EG was attributed to a significant difference in its interaction energies with thiophene and heptane, whereas the enhanced <i>D</i> value of NMP resulted from a more negative solvation-free energy upon binding thiophene. Finally, a comparison of the thermodynamic models showed that the nonrandom two-liquid (NRTL) model and the universal quasichemical (UNIQUAC) model were equally suitable for correlating the experimental data for the ternary and quaternary heptane + thiophene + solvent systems; the root-mean-square deviation (RMSD) values for the NRTL model were all &lt;1%, whereas the maximum RMSD value for the UNIQUAC model was 1.57%. The obtained liquid–liquid equilibrium data and mechanistic insights can aid in improving extractive desulfurization using conventional organic solvents toward the efficient, low-cost, and simple production of clean fuel oils with ultralow sulfur contents.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196101","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":"Liquid–Liquid Phase Equilibrium for the Ternary System (Water–Ethanol–Ethyl Caprate): Experimental and Modeling","authors":"Haonan Wang,&nbsp;Jumei Xu,&nbsp;Zuoxiang Zeng* and Weilan Xue,&nbsp;","doi":"10.1021/acs.jced.4c00149","DOIUrl":"10.1021/acs.jced.4c00149","url":null,"abstract":"<p >The liquid–liquid equilibrium (LLE) of the ternary system (water–ethanol–ethyl caprate) was examined in this study at <i>T</i> = (293.15, 308.15, and 323.15) K and atmospheric pressure. The tie-line data for the studied system at each temperature were determined using the equilibrium still, and the two-phase composition was obtained by gas chromatography. The effect of temperature on the solubility of the ternary system was explored. The ternary phase diagram of the system revealed Treybal’s type I phase diagram, where the immiscible zone decreased with increasing temperature. The consistency of the experimental data was assessed by using the Othmer–Tobias and Hand correlation equations. Using the NRTL and UNIQUAC models, the ternary system LLE data at each temperature were correlated. Two models were used to estimate the LLE data, and for both models, the root-mean-square deviations between the experimental and modeled values were less than 0.0164. This suggests that the phase behavior of the ternary systems of water, ethanol, and ethyl decanoate can be well correlated by both models. Moreover, the UNIQUAC model demonstrates better system suitability compared with the NRTL model. The distribution coefficients (<i>D</i>) and separation factors (<i>S</i>) were calculated.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196087","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":"Viscosity of the CO2 + CH4 Binary Systems from 238 to 423 K at Pressures up to 80 MPa","authors":"Antonin Chapoy*,&nbsp;Friday Junior Owuna,&nbsp;Rod Burgass,&nbsp;Pezhman Ahmadi and Paolo Stringari,&nbsp;","doi":"10.1021/acs.jced.4c00083","DOIUrl":"10.1021/acs.jced.4c00083","url":null,"abstract":"<p >A capillary tube viscometer was used to measure the viscosity of the carbon dioxide + methane binary systems (with the mole fraction of CO₂ = 0, 0.25 0.50, 0.74, 0.90, and 1) at temperatures between 238.15 and 423.15 K and pressures up to 80 MPa. The new viscosity data were compared against predictions of four types of viscosity models: a corresponding state (CS2) model using two reference fluids, an extended corresponding states (ECS) model, a corresponding states model derived from molecular dynamics simulations of Lennard-Jones fluids, and a residual entropy scaling approach. The required density for viscosity predictions was calculated using Multi-Fluid Helmholtz Energy Approximation (MFHEA) equations of state (EoS). It is found that the deviations of the predicted results and the experimental viscosity data are generally within 2.5% for the SRES model to 4.5% for the CS2 model.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00083","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196181","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":"Solid-Liquid Equilibrium Behavior and Data Correlation of Furosemide in 12 Pure Solvents from 283.15 to 323.15 K","authors":"Jingxuan Qiu*,&nbsp;Jing Lin,&nbsp;Chaoqun Zhang,&nbsp;Liping Zhao,&nbsp;Peng Wang*,&nbsp;Jia Zhang,&nbsp;Rui Zhang,&nbsp;Yunchun Guo and Huiliang Wang,&nbsp;","doi":"10.1021/acs.jced.4c00089","DOIUrl":"10.1021/acs.jced.4c00089","url":null,"abstract":"<p >In this paper, the solubility of furosemide in 12 monosolvents including methanol, ethanol, <i>n</i>-propanol, isopropanol, <i>n</i>-butanol, <i>sec</i>-butanol, 1-pentanol, acetone, 2-butanone, methyl acetate, ethyl acetate, and water was measured by using a static gravimetric method within the temperature range of 283.15 to 323.15 K under atmospheric pressure. The solubility magnitudes show an increasing tendency with the increase of temperature in all solvents. Within the entire temperature range, the solubility is the lowest in water (0.0053 × 10^–3 at 283.15 K) and the highest in 1-pentanol (72.736 × 10^–3 at 323.15 K). The rough subsequence of solubility is 1-pentanol &gt; methanol &gt; <i>n</i>-propanol &gt; ethanol &gt; isopropanol &gt; <i>sec</i>-butanol &gt; <i>n</i>-butanol in alcoholic solvents and acetone &gt;2-butanone &gt; methyl acetate &gt; ethyl acetate &gt; water in nonalcohol solvents. The solubility behavior of furosemide is a result of the combined effects of solvent polarity, solvent–solvent intermolecular interactions (characterized by cohesive energy density), and summation of hydrogen bond acceptor propensities. Moreover, the experimental solubility data were fitted by the models of Apelblat and Yaws. The results indicate that the two models could both correlate the experimental values satisfactorily, and the Yaws model is more appropriate to fit the solubility data of furosemide compared with the Apelblat model.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196178","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":"Measurements of Binary Solid–Liquid Equilibrium of Anticancer Drug p-Toluenesulfonamide with Benzamide, Isonicotinamide, or Salicylamide","authors":"Tung-Lung Chen,&nbsp;Salal Hasan Khudaida and Chie-Shaan Su*,&nbsp;","doi":"10.1021/acs.jced.4c00036","DOIUrl":"10.1021/acs.jced.4c00036","url":null,"abstract":"<p >Understanding the solid–liquid equilibrium (SLE) of active pharmaceutical ingredients (APIs) with excipients or other synergistic APIs is crucial for drug design and development. In this study, a poorly water-soluble anticancer API, <i>p</i>-toluenesulfonamide, was chosen as the model compound. SLE data and the eutectic conditions for three binary mixtures, <i>p</i>-toluenesulfonamide (1) + benzamide (2) (<i>T</i>_E = 354.2 K, <i>x</i>_1E = 0.453); <i>p</i>-toluenesulfonamide (1) + isonicotinamide (2) (<i>T</i>_E = 368.4 K, <i>x</i>_1E = 0.510); <i>p</i>-toluenesulfonamide (1) + salicylamide (2) (<i>T</i>_E = 371.7 K, <i>x</i>_1E = 0.538), were measured and reported using the differential scanning calorimetry (DSC) method. Simple eutectic behaviors were observed in these systems, with the eutectic and liquidus temperatures presented for each binary mixture at various compositions. The experimental eutectic composition was identified based on Tammann plots using the enthalpy values obtained from DSC measurements. Subsequently, the experimental liquidus temperatures were correlated using the Wilson and nonrandom two-liquid (NRTL) activity coefficient models, yielding the average absolute deviation in temperature (AADT) of less than 0.6%. These new SLE data provide valuable information for designing and developing drug formulations of <i>p</i>-toluenesulfonamide, thereby exploring potential applications.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00036","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196088","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":"Liquid-Liquid Phase Behavior of Acetonitrile and Normal Alkanes","authors":"Sabine Wagenfeld,&nbsp;Wolffram Schröer and Bernd Rathke*,&nbsp;","doi":"10.1021/acs.jced.4c00104","DOIUrl":"10.1021/acs.jced.4c00104","url":null,"abstract":"<p >The mutual solubilities of binary mixtures of acetonitrile (ACN) and <i>n</i>-octane, <i>n</i>-hexane, <i>n</i>-heptane, and <i>n</i>-decane are examined. Here, we report the liquid–liquid phase behavior of binary mixtures in the temperature range of <i>T</i> = 295–380 K. As other ACN–<i>n</i>-alkane mixtures, the systems possess a partial miscibility with an upper (liquid–liquid) critical solution temperature (UCST), for the case of <i>n</i>-octane at <i>T</i>_c = 364.37 K. A detailed analysis of the experimental results together with a re-evaluation of data known from the literature presumes Ising criticality. Complementarily, the influence of water on the phase behavior is explicated in detail. The aim of the new measurements of the liquid–liquid equilibria (LLE) combined with the re-evaluation and analysis of the data from the literature is to investigate if the ACN–<i>n</i>-octane system may be an appropriate candidate to serve as a standard system recommended for calibration, evaluation, and checking experimental procedures and methods for the determination of LLE. The results indicate challenges for using this mixture for that. The crucial handling of ACN at dry conditions together with the nontrivial determination of cloud point temperatures at elevated temperatures (<i>T</i> = ∼350–380 K) may foil or complicate an easy and handy procedure for proofing LLE results. The ACN–<i>n</i>-hexane system is more promising for this purpose.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00104","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141196099","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":"Speed of Sound Measurements and Thermophysical Modeling of Binary Mixtures of Methyl Laurate and n-Dodecane","authors":"Hongyu He,&nbsp;Taotao Zhan,&nbsp;Libin Chen,&nbsp;Ao Dong,&nbsp;Weijie Jia,&nbsp;Wenyu Li,&nbsp;Maogang He and Ying Zhang*,&nbsp;","doi":"10.1021/acs.jced.4c00045","DOIUrl":"10.1021/acs.jced.4c00045","url":null,"abstract":"<p >The speed of sound in binary mixtures of methyl laurate and <i>n</i>-dodecane can directly characterize fuel injection and NO<i>x</i> emissions from diesel engines. Currently, experimental data on the speed of sound of binary mixtures have not yet been reported. In this study, the speeds of sound of the binary system were measured by using Brillouin light scattering. The speeds of sound were measured in the range of 298.15–568.15 K and 0.1–9 MPa. The relative combined expanded uncertainty for the reported speed of sound is estimated to be 1.6% with the level of confidence is 0.95 (<i>k</i> = 2). The experimental data were correlated as a function of temperature and pressure resulting with absolute average percentage deviations of 0.19, 0.16, 0.20, 0.24, and 0.22% for the mole fractions of <i>n</i>-dodecane being 0.100, 0.300, 0.500, 0.700, and 0.900, respectively. Considering the effect of temperature on the binary interaction parameter <i>k</i>_<i>ij</i>, <i>k</i>_<i>ij</i> of the PC-SAFT equation of state (EoS) was fitted using experimental data for methyl laurate and <i>n</i>-dodecane. The speeds of sound of binary system were calculated using the PC-SAFT EoS, and the average absolute relative deviation is 2.7%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141102114","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}