Journal of Chemical Thermodynamics最新文献

{"title":"Molecular interactions in binary mixtures of n-alkylmethylimidazolium trifluoromethanesulfonate + methanol: Thermophysical and density functional theory studies","authors":"Naushad Anwar ,&nbsp;Mohammad Jane Alam ,&nbsp;Shabbir Ahmad ,&nbsp;Abdullah Alarifi ,&nbsp;Mohd Afzal","doi":"10.1016/j.jct.2024.107425","DOIUrl":"10.1016/j.jct.2024.107425","url":null,"abstract":"<div><div>Investigations on the thermophysical properties of ionic liquids (ILs) with molecular organic solvent has been performed at temperature ranges 298.15–323.15 <em>K</em> with an interval of 5 <em>K</em> and 0.1 MPa pressure as functions of mole fraction (<span><math><mrow><msub><mi>x</mi><mn>1</mn></msub><mrow><mo>)</mo></mrow></mrow></math></span> of ILs. We have experimentally measured densities (<em>ρ</em>), speeds of sound (<em>u</em>) and viscosities (<em>η</em>) of pure components and the binary mixtures of 1-butyl-/1-ethyl-3-methylimidazolium trifluoromethanesulfonate {[BMIM]/[EMIM][CF₃SO₃]} with methanol (MeOH) at studied temperatures and pressure using a high-precision vibrating tube densitometer and an automated falling ball microviscometer. Using <em>ρ</em>, <em>u</em> and <em>η</em>, the excess molar volumes <span><math><mrow><mo>(</mo><msup><mrow><mi>V</mi></mrow><mi>E</mi></msup></mrow></math></span>), excess molar isentropic compressibilities (<span><math><msubsup><mi>K</mi><mrow><mi>s</mi><mo>,</mo><mi>m</mi></mrow><mi>E</mi></msubsup></math></span>) and deviations in viscosities (<em>Δη</em>) have been evaluated and correlated it with extended form of Redlich-Kister polynomial equation. We have found the experimental and correlated values of excess/deviations parameters are good agreements to each other. Interactions between the atoms/molecules of ILs-solvents are well discussed in terms of possible forces of attractions occurred. Density Functional Theory (DFT) were performed to show the possible interactions between the ion-pair of ILs <span><math><mrow><mo>(</mo><msup><mrow><mfenced><mrow><mi>B</mi><mi>M</mi><mi>I</mi><mi>M</mi></mrow></mfenced></mrow><mo>+</mo></msup></mrow></math></span>/<span><math><msup><mrow><mfenced><mrow><mi>E</mi><mi>M</mi><mi>I</mi><mi>M</mi></mrow></mfenced></mrow><mo>+</mo></msup></math></span> and <span><math><mrow><msup><mrow><mfenced><mrow><msub><mrow><mi>CF</mi></mrow><mn>3</mn></msub><msub><mrow><mi>SO</mi></mrow><mn>3</mn></msub></mrow></mfenced></mrow><mo>-</mo></msup><mrow><mo>)</mo></mrow></mrow></math></span> and ILs-solvent components, revealing interactions at the D3-B3LYP/6–311++G(d,p) level of theory. Moreover, various molecular properties were obtained are well discussed at the same level of theory. Thereafter, the natural bond orbital (NBO) analyses were performed to see all the interactions between donor–acceptor atoms at molecular level.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107425"},"PeriodicalIF":2.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149629","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":"Corrigendum to “Equilibrium solubility and thermodynamic study of daminozide in twelve neat solvents from (283.15 to 323.15) K” [J. Chem. Thermodyn. 189 (2024) 107202]","authors":"Pengshuai Zhang ,&nbsp;Jixiu Deng ,&nbsp;Xiaoyu Jiang ,&nbsp;Liang Xu ,&nbsp;Yu Huang ,&nbsp;Han Sun ,&nbsp;Mi Gao ,&nbsp;Xianghan Wang ,&nbsp;Yulong Zhou ,&nbsp;Kangning Fan ,&nbsp;Lu Zhang ,&nbsp;Shuoye Yang","doi":"10.1016/j.jct.2024.107428","DOIUrl":"10.1016/j.jct.2024.107428","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107428"},"PeriodicalIF":2.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149630","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 and mathematical correlation of the solubility of urea in polar protic solvents","authors":"Nurshahzanani Shahrir ,&nbsp;Siti Nurul’ain Yusop ,&nbsp;Nornizar Anuar ,&nbsp;Hamizah Mohd Zaki","doi":"10.1016/j.jct.2024.107427","DOIUrl":"10.1016/j.jct.2024.107427","url":null,"abstract":"<div><div>The accurate determination of the solubility of an active pharmaceutical ingredient in a solvent is essential for the design and development of the purification process. The solubility of urea in nine polar protic solvents (water, methanol, ethanol, 1-propanol, isopropanol, 1-butanol, isobutanol, 1-pentanol and isopentanol) was measured by dried gravimetric method from 20-70 °C (293.15–343.15 K). The solubility of urea in selected solvents was found to increases with temperature. The solubility of urea was highest in water and lowest in pentanol. The mole fraction (<em>x</em>) solubility of urea was correlated with the modified Apelblat equation and λh equation. The maximum relative average radiation (RAD) and root-mean-square deviation (RMSD) predicted were 0.0021 (Apelblat) and 0.0011 (λh), respectively. The maximum values of RMSD were 3.57 × 10⁻⁸ (Apelblat) and 0.6160 × 10⁻⁸ (λh), respectively. The λh equation showed a better fit with experimental values for the solubility of urea. The RAD and RMSD values were smaller in all selected solvents, ranging from −0.0006 to 0.0011 and 0.0003 × 10⁻⁸ to 0.6160 × 10⁻⁸, respectively. The thermodynamic energy properties of the solution were calculated using the van ’t Hoff equation. The obtained values of ΔH, ΔS and ΔG were found to be positive, indicating that the dissolution process was an endothermic, entropy-driven and non-spontaneous process. Water exhibited the most favourable thermodynamics for urea dissolution, likely due to stronger interactions arising from its higher polarity and linear structure compared to the alcoholic solvents. The solubility data, solubility model and thermodynamic parameters of urea are of great significance to the application of industrial urea production and crystallisation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107427"},"PeriodicalIF":2.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149314","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":"Thermodynamic analysis of Fe-Al-O system using Redlich-Kister (R-K) polynomial and Wagner’s Taylor series expansion","authors":"Mir Ishfaq,&nbsp;Manish M. Pande","doi":"10.1016/j.jct.2024.107415","DOIUrl":"10.1016/j.jct.2024.107415","url":null,"abstract":"<div><div>Solution behaviour can be described by determining the activity coefficients of its components. The decrease or increase of an activity depends on attractive or repulsive interactions between atoms/molecules in the solution. In the present work, activity coefficients (Al, O, Fe) and excess molar free energy of a ternary system (Fe-Al-O) have been calculated by employing quadratic and cubic formalisms using the compositional data obtained through Al-O equilibrium experiments in liquid iron. These activity coefficients have been compared with the experimentally (EMF) measured values reported in the literature by several researchers. The activity coefficients estimated using cubic formalism showed a good agreement with experimentally measured values. Drawing analogy with the steelmaking process, the activity coefficients were re-calculated for Fe-Al binary system, considering that the concentration of oxygen becomes insignificant in high Al steels, using two different approaches (a) R-K polynomial of the 3rd order and (b) Wagner’s Taylor series expansion truncated at the 3rd order along with Gibbs-Duhem equation. The activity coefficients and excess molar free energy were found to be nearly same across all the aluminium concentration range using both these approaches. Finally, it can be concluded that Fe-Al-O ternary may well be treated as a Fe-Al binary system, beyond a deoxidation range (above 0.07 wt% Al), as the activity coefficients of Fe and Al were nearly the same, in both binary and ternary considerations.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107415"},"PeriodicalIF":2.2,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150253","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":"Density, viscosity, ultrasonic and thermoacoustic studies of aqueous nicotinamide (Vitamin B3) binary mixtures: Temperature dependence","authors":"R. Subbarao ,&nbsp;T. Vishwam","doi":"10.1016/j.jct.2024.107424","DOIUrl":"10.1016/j.jct.2024.107424","url":null,"abstract":"<div><div>The density (<span><math><mi>ρ</mi></math></span>) and ultrasonic velocity (<span><math><mi>u</mi></math></span>) measurements were performed for nicotinamide (Vitamin B₃) in a water medium with various concentrations (0.101 to 1.111) mol·kg⁻¹ in the temperatures range of 298.15 K to 323.15 K. Experimental data is used to estimate volumetric parameters such as apparent molar volume (<span><math><msub><mi>V</mi><mi>Φ</mi></msub></math></span>), partial molar volume (<span><math><msubsup><mi>V</mi><mrow><mi>∅</mi></mrow><mi>o</mi></msubsup></math></span>), thermoacoustic parameters like adiabatic compressibility (<span><math><mi>β</mi></math></span>), acoustic impedance (<span><math><mi>Z</mi></math></span>), intermolecular free length (<span><math><msub><mi>L</mi><mi>f</mi></msub></math></span>), ultrasonic attenuation (<span><math><mfrac><mi>α</mi><msup><mrow><mi>f</mi></mrow><mn>2</mn></msup></mfrac></math></span>), relative association (<em>RA</em>), relaxation time (<span><math><mi>τ</mi></math></span>), and internal pressure (<span><math><msub><mi>π</mi><mi>i</mi></msub></math></span>). In addition, thermodynamic parameters such as Gibbs free energy (<span><math><mrow><mi>Δ</mi><mi>G</mi></mrow></math></span>), Enthalpy (<span><math><mrow><mi>Δ</mi><mi>H</mi></mrow></math></span>), and Entropy <em>(</em><span><math><mrow><mi>Δ</mi><mi>S</mi></mrow></math></span>) are also evaluated to interpret the molecular interaction in the medium. The single-point energy calculation is also determined in a gaseous state and an aqueous medium using the IEFPCM model at HF, DFT/B3LYP, and MP2 methods using 6-311G ++(d,p) basis set to estimate the strength of the hydrogen bond. The results are interpreted in terms of structure-making or structure-breaking effects of drug molecules in the mixtures.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107424"},"PeriodicalIF":2.2,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149628","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":"Isobaric heat capacity of liquid polyoxymethylene dimethyl ethers (OMEx) under ambient pressure","authors":"Dinesh Singh ,&nbsp;Javid Safarov ,&nbsp;Thorsten Windmann ,&nbsp;Karsten Müller ,&nbsp;Jadran Vrabec","doi":"10.1016/j.jct.2024.107412","DOIUrl":"10.1016/j.jct.2024.107412","url":null,"abstract":"<div><div>Polyoxymethylene dimethyl ethers (OME<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>) are frequently considered as a promising alternative to diesel fuel. However, for the development of the respective technology, a sound knowledge about their thermophysical properties is required. Isobaric heat capacity measurements of five OME<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span> with a chain length <span><math><mi>x</mi></math></span> = 1 to 5 are conducted under ambient pressure in the temperature range from about 248 K to 390 K. These are: 2,4-Dioxapentane (OME<span><math><msub><mrow></mrow><mrow><mn>1</mn></mrow></msub></math></span>), 2,4,6-Trioxaheptane (OME<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>), 2,4,6,8-Tetraoxanonane (OME<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>), 2,4,6,8,10-Pentaoxaundecane (OME<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>) and 2,4,6,8,10,12-Hexaoxatridecane (OME<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>). To validate the employed apparatus and measurement procedure, water, methanol and ethanol are sampled as well. The measurements are carried out with a differential scanning calorimeter <span><math><mi>μ</mi></math></span>DSC by Setaram with an overall relative expanded (<span><math><mrow><mi>k</mi><mo>=</mo><mn>2</mn></mrow></math></span>) uncertainty <span><math><mrow><msub><mrow><mi>U</mi></mrow><mrow><mi>r</mi></mrow></msub><mrow><mo>(</mo><msub><mrow><mi>c</mi></mrow><mrow><mi>p</mi></mrow></msub><mo>)</mo></mrow></mrow></math></span> of <span><math><mo>±</mo></math></span>1%. Polynomial equations in terms of temperature are fitted to the measured data. An extensive comparison to literature data is made.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107412"},"PeriodicalIF":2.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149627","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":"Thermochemical investigation of three 5-R-thio-1,3,4-thiadiazole derivatives: R = methyl, ethyl","authors":"Ana L.R. Silva ,&nbsp;Ana C.M.O. Lima ,&nbsp;Jorge M. Gonçalves ,&nbsp;Victor M.F. Morais ,&nbsp;Maria D.M.C. Ribeiro da Silva","doi":"10.1016/j.jct.2024.107423","DOIUrl":"10.1016/j.jct.2024.107423","url":null,"abstract":"<div><div>An experimental and computational thermochemical study is reported focus on the relationship between the energetic properties, the structural characteristics and the inherent reactivity of three thiothiadiazoles: 2-amino-5-(methylthio-)-1,3,4-thiadiazole, 2-amino-5-(ethylthio-)-1,3,4-thiadiazole and 2-mercapto-5-methylthio-1,3,4-thiadiazole. From the DSC measurements, the enthalpies of fusion and the respective onset temperatures were determined. The standard molar energies of combustion of the (alkylthio)-1,3,4-thiadiazoles were determined by rotating bomb combustion calorimetry. The corresponding standard molar enthalpies of sublimation, at <em>T</em> = 298.15 K, were derived from high-temperature Calvet microcalorimetry measurements and the study of the dependence of the compound’s vapour pressures with the temperature, using the Knudsen-effusion technique. The combination of these experimental results enables the calculation of the standard molar enthalpies of formation in the gaseous state, at <em>T</em> = 298.15 K, which are discussed in terms of structural contributions. The latter property was also determined from high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. The computed values are in good agreement with the experimental ones. In addition, a conformational and tautomeric study was conducted using the same approach, in order to provide insight on the amino/imino and thiol/thione tautomerism of the compounds studied. The amino form predominates in amino-thiadiazoles, while the thione form prevails in mercaptothiadiazole. Moreover, the relative thermodynamic stability of each compound was also evaluated showing that in both solid and gas phases, the most stable species is the mercaptothiadiazole (in its thione form). The thermochemical results of the (alkylthio)-1,3,4-thiadiazoles show a good agreement with the NBO (natural bond orbitals) analysis results.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107423"},"PeriodicalIF":2.2,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phase equilibria of ternary systems: LiCl–MClx (M = Na+, Mg2+, Sr2+)–H2O systems at 1 bar and volume properties from 1 to 1000 bar (T = 298.2 K)","authors":"Yu-Qiu Cen,&nbsp;Shi-Hua Sang,&nbsp;Guo-Liang Nie,&nbsp;Chun-Tao Hu,&nbsp;Kuang-Yi Zhu","doi":"10.1016/j.jct.2024.107413","DOIUrl":"10.1016/j.jct.2024.107413","url":null,"abstract":"<div><div>There are abundant lithium resources in seawater and brines. The thermodynamic phase equilibria of salt-water systems containing lithium have significant advantages to separation lithium from brines. Consequently, measurement and prediction of phase equilibria of LiCl–MCl_x (M = Na⁺, Mg²⁺, Sr²⁺)–H₂O ternary systems are investigated at 298.2 K and 1 bar. The phase equilibria are determined using the isothermal dissolution equilibrium method and the solubilities of salts in the ternary systems are predicted using the Pitzer model. The predicted solubilities agree well with experimental data at 298.2 K and 1 bar.</div><div>Then, the changes of volume property (<span><math><mrow><mi>Δ</mi><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mtext>dis</mtext></mrow><mn>0</mn></msubsup></mrow></math></span>) and compressibility (<span><math><mrow><mi>Δ</mi><msubsup><mover><mrow><mi>κ</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mtext>dis</mtext></mrow><mn>0</mn></msubsup></mrow></math></span>) of three ternary mixed solutions at high pressure of 1–1000 bar were obtained in this work. The solubility product constants <em>K</em>_sp of salts at high pressure are calculated in detail. The thermodynamic prediction model of the phase equilibria is developed at high pressure of 1–1000 bar accordingly. The predicted phase equilibria at high pressure of 1–1000 bar are discussed and compared detailly.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107413"},"PeriodicalIF":2.2,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719622","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, correlation, and thermodynamic analysis of ε-CL-20 in four binary solvents (ethyl acetate + halogenated hydrocarbon) from 288.15 to 328.15 K","authors":"Hongyu Wang,&nbsp;Guozhao Liu,&nbsp;Guanwen Su,&nbsp;Hongyuan Wei,&nbsp;Leping Dang","doi":"10.1016/j.jct.2024.107414","DOIUrl":"10.1016/j.jct.2024.107414","url":null,"abstract":"<div><div>In this work, the solubility of ε-CL-20 in four binary solvents composed of ethyl acetate and halogenated hydrocarbons (bromobenzene, chlorobenzene, dibromomethane, 1,1,2,2-tetrachloroethane) was measured over the temperature range of 288.15–328.15 K at 0.101 MPa by gravimetric method. Under similar conditions, the order of solubility of ε-CL-20 is ethyl acetate + bromobenzene ≈ ethyl acetate + chlorobenzene &gt; ethyl acetate + dibromomethane &gt; ethyl acetate + 1,1,2,2-tetrachloroethane and the solubility decreases with the increase of halogenated hydrocarbon content. The results also reveal that the solubility is negatively correlated with temperature when the mole fraction of halogenated hydrocarbons is low, otherwise the result is opposite. The modified Apelblat model, van’t Hoff model, CNIBS/R-K model, Jouyban-Acree model and Jouyban-Acree-van’t Hoff model were used to correlate the experimental solubility data and all of the models perform well. The modified Apelblat model and Jouyban-Acree-van’t Hoff model are relatively excellent. The dissolution thermodynamic properties of ε-CL-20 in four binary solvents were calculated and analyzed. The results show that the dissolution processes of ε-CL-20 are entropy-driven non-spontaneous processes. This work is significant to the design and optimization of the crystallization of ε-CL-20.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107414"},"PeriodicalIF":2.2,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol","authors":"Joanna Farhat ,&nbsp;Ilham Mokbel ,&nbsp;Georgio Bassil ,&nbsp;Batoul F.Z. Sari-Ali ,&nbsp;Latifa Negadi ,&nbsp;Jacques Jose ,&nbsp;Joseph Saab","doi":"10.1016/j.jct.2024.107410","DOIUrl":"10.1016/j.jct.2024.107410","url":null,"abstract":"<div><div>4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-<em>tert</em>-octylphenol (4-<em>tert</em>-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10⁻⁶ and 10⁻⁸ in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10⁻³ Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107410"},"PeriodicalIF":2.2,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572564","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}