Pub Date : 2020-04-03DOI: 10.6000/1929-5030.2020.09.02
M. Vigdorowitsch, L. Tsygankova, P. N. Bernatsky
{"title":"To the Mathematical Theory of the Temkin Adsorption Mode","authors":"M. Vigdorowitsch, L. Tsygankova, P. N. Bernatsky","doi":"10.6000/1929-5030.2020.09.02","DOIUrl":"https://doi.org/10.6000/1929-5030.2020.09.02","url":null,"abstract":"","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"18 1","pages":"6-12"},"PeriodicalIF":0.0,"publicationDate":"2020-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82854333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-02-20DOI: 10.6000/1929-5030.2020.09.01
M. M. Silaev
The mechanism and kinetics are developed for the free-radical nonbranched-chain initiated formation of ethylene glycol in methanol–formaldehyde solutions at formaldehyde concentrations of 0.1–3.1 mol dm and temperatures of 373–473 K. The experimental concentrations of the free unsolvated form of formaldehyde are given at the different temperatures and total concentrations of formaldehyde in methanol. The experimental dependence of the radiation-chemical yields of ethylene glycol on formaldehyde concentration in γ-radiolysis of methanol–formaldehyde solutions at 373–473 K is shown. At a formaldehyde concentration of 1.4 mol dm and T = 473 K, the radiation-chemical yield of ethylene glycol is 139 molecules per 100 eV. The effective activation energy of ethylene glycol formation is 25 ± 3 kJ mol. The quasi-steady-state treatment of the reaction network suggested here led to a rate equation accounting for the non-monotonic dependence of the ethylene glycol formation rate on the concentration of the free (unsolvated) form of dissolved formaldehyde. It is demonstrated that the peak in this dependence is due to the competition between methanol and CH2=O for reacting with adduct radical HOCH2CH2O.
{"title":"The Free-Radical Nonbranched-Chain Initiated Formation of Ethylene Glycol from Methanol–Formaldehyde Solutions","authors":"M. M. Silaev","doi":"10.6000/1929-5030.2020.09.01","DOIUrl":"https://doi.org/10.6000/1929-5030.2020.09.01","url":null,"abstract":"The mechanism and kinetics are developed for the free-radical nonbranched-chain initiated formation of ethylene glycol in methanol–formaldehyde solutions at formaldehyde concentrations of 0.1–3.1 mol dm and temperatures of 373–473 K. The experimental concentrations of the free unsolvated form of formaldehyde are given at the different temperatures and total concentrations of formaldehyde in methanol. The experimental dependence of the radiation-chemical yields of ethylene glycol on formaldehyde concentration in γ-radiolysis of methanol–formaldehyde solutions at 373–473 K is shown. At a formaldehyde concentration of 1.4 mol dm and T = 473 K, the radiation-chemical yield of ethylene glycol is 139 molecules per 100 eV. The effective activation energy of ethylene glycol formation is 25 ± 3 kJ mol. The quasi-steady-state treatment of the reaction network suggested here led to a rate equation accounting for the non-monotonic dependence of the ethylene glycol formation rate on the concentration of the free (unsolvated) form of dissolved formaldehyde. It is demonstrated that the peak in this dependence is due to the competition between methanol and CH2=O for reacting with adduct radical HOCH2CH2O.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87111946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-10-02DOI: 10.6000/1929-5030.2019.08.02
H. Tran, B. Michel
Next, the seven equalities of the type V∂h / nj = (Eaj Ebj + Caj Cbj) (kJ / mol) with j = 1,7 are put together with 21 equalities of the type ΔEint = (Eaj Ebj+1 + Caj Cbj+1) + (Eaj+1 Ebj + Caj+1 Cbj). This will generate a system comprising 28 equations for 28 unknown parameters. The resolution of this system will afford the 28 sought values of Drago’s four parameters Ea, Eb, Ca, Cb for the seven selected substances.
{"title":"How to Resolve the Problem of Drago's Four Parameters in the Context of Molecular Interactions","authors":"H. Tran, B. Michel","doi":"10.6000/1929-5030.2019.08.02","DOIUrl":"https://doi.org/10.6000/1929-5030.2019.08.02","url":null,"abstract":"Next, the seven equalities of the type V∂h / nj = (Eaj Ebj + Caj Cbj) (kJ / mol) with j = 1,7 are put together with 21 equalities of the type ΔEint = (Eaj Ebj+1 + Caj Cbj+1) + (Eaj+1 Ebj + Caj+1 Cbj). This will generate a system comprising 28 equations for 28 unknown parameters. The resolution of this system will afford the 28 sought values of Drago’s four parameters Ea, Eb, Ca, Cb for the seven selected substances.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74804120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2019-09-20DOI: 10.6000/1929-5030.2019.08.01
F. Azizinezhad
: In this research, the adsorption of Cu 2+ ions from aqueous solution was investigated by the modified poly (ethylene terephthalate) fibers as a new adsorbent. The best condition of electrospinning was recorded (voltage= 10 kV – distance from nozzle= 12.5 cm – solution convcentration= 0.2 g/mL). The optimum condition for removal of Cu 2+ ions were determined (pH=10 – time= 60 min - C= 120 mg/L, q m = 62.4 mg/g). The adsorption data were best fitted by dubinin-radushkevich isotherm and pseudo-second order kinetic models, as well. Structure of the nanofibers were emphasized by scanning electron microscpy (SEM) and thermo gravimetric analysis (TGA).
本文研究了改性聚对苯二甲酸乙酯纤维作为新型吸附剂对水溶液中cu2 +离子的吸附性能。记录了静电纺丝的最佳条件(电压= 10 kV -距喷嘴距离= 12.5 cm -溶液浓度= 0.2 g/mL)。确定了去除cu2 +的最佳条件(pH=10 -时间= 60 min - C= 120 mg/L, q m = 62.4 mg/g)。吸附数据用dubinin-radushkevich等温线和拟二级动力学模型拟合最佳。通过扫描电镜(SEM)和热重分析(TGA)对纳米纤维的结构进行了表征。
{"title":"Modified Poly(ethylene terephthalate) Nano Fibers for Removal of Copper(II) Ions","authors":"F. Azizinezhad","doi":"10.6000/1929-5030.2019.08.01","DOIUrl":"https://doi.org/10.6000/1929-5030.2019.08.01","url":null,"abstract":": In this research, the adsorption of Cu 2+ ions from aqueous solution was investigated by the modified poly (ethylene terephthalate) fibers as a new adsorbent. The best condition of electrospinning was recorded (voltage= 10 kV – distance from nozzle= 12.5 cm – solution convcentration= 0.2 g/mL). The optimum condition for removal of Cu 2+ ions were determined (pH=10 – time= 60 min - C= 120 mg/L, q m = 62.4 mg/g). The adsorption data were best fitted by dubinin-radushkevich isotherm and pseudo-second order kinetic models, as well. Structure of the nanofibers were emphasized by scanning electron microscpy (SEM) and thermo gravimetric analysis (TGA).","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"56 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86830083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-21DOI: 10.6000/1929-5030.2018.07.07
L. Tsygankova, M. Vigdorowitsch, A. Uryadnikov, E. Tanygina, O. V. Alyokhina, M. Uryadnikova
: The integral toxicity of solutions of a number of carboxylic acids was estimated by measuring their chemical oxygen consumption ( COC ) and the biochemical oxygen demand for the biodegradation of substances due to microorganisms ( BOD 5 ). The analytical dependences of COC and BOD 5 as well as of their ratio for these compounds on concentration were determined. The values of COC and BOD 5 for a number of acid solution mixtures were measured. The coefficient that indicates biodegradability of substances has been calculated. The chemical consumption of oxygen by solutions of organic acids is shown to increase with the transition from lower to higher homologues and with increase in the concentration of the solution. The kinetics and degree of removal of organic acids out of solutions due to sorption on the clay-like mineral, glauconite, have been studied. Glauconite that is the natural sorbent is characterized by a high adsorbing power in solutions of organic acids under both stationary and non-stationary conditions. However, adsorption becomes complicated as complexity of the organic acid molecule structure grows. To achieve more comprehensive removal of acids out of solutions, one reduces flow rate and increases thickness of the sorbent layer.
{"title":"Sorption of the Simplest Carboxylic Acids on Clay-Like Mineral Glauconite: Reduction of Integral Toxicity of Aqueous Solutions","authors":"L. Tsygankova, M. Vigdorowitsch, A. Uryadnikov, E. Tanygina, O. V. Alyokhina, M. Uryadnikova","doi":"10.6000/1929-5030.2018.07.07","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.07","url":null,"abstract":": The integral toxicity of solutions of a number of carboxylic acids was estimated by measuring their chemical oxygen consumption ( COC ) and the biochemical oxygen demand for the biodegradation of substances due to microorganisms ( BOD 5 ). The analytical dependences of COC and BOD 5 as well as of their ratio for these compounds on concentration were determined. The values of COC and BOD 5 for a number of acid solution mixtures were measured. The coefficient that indicates biodegradability of substances has been calculated. The chemical consumption of oxygen by solutions of organic acids is shown to increase with the transition from lower to higher homologues and with increase in the concentration of the solution. The kinetics and degree of removal of organic acids out of solutions due to sorption on the clay-like mineral, glauconite, have been studied. Glauconite that is the natural sorbent is characterized by a high adsorbing power in solutions of organic acids under both stationary and non-stationary conditions. However, adsorption becomes complicated as complexity of the organic acid molecule structure grows. To achieve more comprehensive removal of acids out of solutions, one reduces flow rate and increases thickness of the sorbent layer.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77623790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-15DOI: 10.6000/1929-5030.2018.07.06
T. P. Kulagina, L. Smirnov, Z. S. Andrianova
Abstract: The influence of low-frequency sonolysis on the kinetics of liquid-phase bimolecular liquid-phase reactions was studied by mathematical modeling with due regard for the association of starting reagents into dimers and trimers. With increasing frequency and amplitude of low-frequency sonic waves (up to some critical value), we observed the disappearance of trimers and concomitant cessation of the reaction. This observation offers an additional tool for controlling reaction rate by the external action of low-frequency vibrations.
{"title":"Influence of Low-Frequency Sonolysis on the Kinetics of Liquid- Phase Chemical Reactions Involving Associates","authors":"T. P. Kulagina, L. Smirnov, Z. S. Andrianova","doi":"10.6000/1929-5030.2018.07.06","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.06","url":null,"abstract":"Abstract: The influence of low-frequency sonolysis on the kinetics of liquid-phase bimolecular liquid-phase reactions was studied by mathematical modeling with due regard for the association of starting reagents into dimers and trimers. With increasing frequency and amplitude of low-frequency sonic waves (up to some critical value), we observed the disappearance of trimers and concomitant cessation of the reaction. This observation offers an additional tool for controlling reaction rate by the external action of low-frequency vibrations.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88130887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-12-13DOI: 10.6000/1929-5030.2018.07.05
E. R. Miguel
This study aims at extending the general methodology for the study of predominance and reactivity of ionic homogeneous solutions to precipitation reactions. This extension was satisfactorily formulated by the definition of the fraction of species concept in heterogeneous systems for the first time. An easy form to fully integrate the ion product concept with other descriptions of homogeneous ionic reactions, to obtain predominance zone diagrams (PDZ), to enrich the use logarithmic relative diagrams, to generate continuous equations from titration curves, and to generalize side-reaction coefficients to heterogeneous systems using easy-to-compute algorithms of calculation is shown. The new representation was applied in a study case exemplified by the hydrolysis of copper (II) in the absence and the presence of complexing ligands considering soluble and insoluble species of the metal ion. The results perfectly compare to those obtained by established numerical and graphical methods of analysis of solution equilibria showing the equivalence among the different descriptions. Pre-nucleation clusters (PNCs) theory of precipitation reactions was used as a mean to interpret the theoretical implication that this view engendered.
{"title":"A New Model for the Full Inclusion of Precipitation Reactions in the General Ionic Equilibrium Framework of Homogeneous Solutions Based on the Fraction of Species Concept in Heterogeneous Systems","authors":"E. R. Miguel","doi":"10.6000/1929-5030.2018.07.05","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.05","url":null,"abstract":"This study aims at extending the general methodology for the study of predominance and reactivity of ionic homogeneous solutions to precipitation reactions. This extension was satisfactorily formulated by the definition of the fraction of species concept in heterogeneous systems for the first time. An easy form to fully integrate the ion product concept with other descriptions of homogeneous ionic reactions, to obtain predominance zone diagrams (PDZ), to enrich the use logarithmic relative diagrams, to generate continuous equations from titration curves, and to generalize side-reaction coefficients to heterogeneous systems using easy-to-compute algorithms of calculation is shown. The new representation was applied in a study case exemplified by the hydrolysis of copper (II) in the absence and the presence of complexing ligands considering soluble and insoluble species of the metal ion. The results perfectly compare to those obtained by established numerical and graphical methods of analysis of solution equilibria showing the equivalence among the different descriptions. Pre-nucleation clusters (PNCs) theory of precipitation reactions was used as a mean to interpret the theoretical implication that this view engendered.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77961977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-11-08DOI: 10.6000/1929-5030.2018.07.04
U. Domańska, A. Wiśniewska, Z. Dąbrowski, Mikołaj Więckowski
The solubility of Quercetin in alcohols, esters and in 1-ethyl-3-methylimidazolium trifluoroacetate, [EMIM][TFA] ionic liquid (IL) using the dynamic method was measured at constant pH in a range of temperature 233-373 K and compare to the literature data. The experimental solubility data have been correlated by means of commonly known G E models,UNIQUAC and NRTL with the assumption that the systems studied here present simple eutectic behaviour. The basic thermal properties of Quercetin, i.e., fusion temperature and the enthalpy of fusion have been measured with differential scanning microcalorimetry technique (DSC).The application of alcohols, esters and ionic liquids (ILs) as alternatives to conventional organic solvents in the liquid-liquid extraction of Quercetin from different medicinal plants, flowers and frozen red onion ( Allium cepa L .) was investigated. The parameters affecting the extraction yield using ILs such as chemical structures of the IL cation and anion, the phase volume ratio of extracting solvent, time of extraction and the Quercetin form of sample and concentration were evaluated. Specific Quercetin composition was performed through HPLC measurements. Using the most effective ILs in extraction, the 14.3±0.1g∙kg -1 and 5.9±0.1 g∙kg -1 of Quercetin from frozen pure red onion was obtained with N , N -diethyl- N -methyl- N -(2-methoxyethyl)ammonium tetrafluoroborate, [N 2,2,1,2OCH3 ][BF 4 ] and 1-ethyl-3-methylimidazolium trifluoroacetate, [EMIM][TFA], respectively.
用动态方法测定了槲皮素在醇类、酯类和1-乙基-3-甲基咪唑三氟乙酸盐[EMIM][TFA]离子液体(IL)中的溶解度，测定温度范围为233 ~ 373 K, pH恒定，并与文献数据进行了比较。实验溶解度数据通过已知的G E模型、UNIQUAC和NRTL进行了关联，并假设这里研究的体系具有简单的共晶行为。用差示扫描微量热法(DSC)测定了槲皮素的基本热性能，即熔合温度和熔合焓。研究了醇类、酯类和离子液体替代传统有机溶剂在不同药用植物、花卉和冷冻红洋葱(Allium cepa L .)中槲皮素液液萃取中的应用。考察了影响槲皮素提取得率的因素:正离子和阴离子的化学结构、提取溶剂的相体积比、提取时间、样品的形态和浓度。高效液相色谱法测定槲皮素的具体成分。采用最有效的il提取方法，用N, N -二乙基- N -甲基- N -(2-甲氧基乙基)四氟硼酸铵[n2,2,1,2och3][BF 4]和1-乙基-3-甲基咪唑三氟乙酸[EMIM][TFA]分别得到冷冻纯红洋葱中槲皮素的提取率为14.3±0.1g∙kg -1和5.9±0.1 g∙kg -1。
{"title":"Ionic Liquids as Efficient Extractants for Quercetin from Red Onion (Allium cepa L.)","authors":"U. Domańska, A. Wiśniewska, Z. Dąbrowski, Mikołaj Więckowski","doi":"10.6000/1929-5030.2018.07.04","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.04","url":null,"abstract":"The solubility of Quercetin in alcohols, esters and in 1-ethyl-3-methylimidazolium trifluoroacetate, [EMIM][TFA] ionic liquid (IL) using the dynamic method was measured at constant pH in a range of temperature 233-373 K and compare to the literature data. The experimental solubility data have been correlated by means of commonly known G E models,UNIQUAC and NRTL with the assumption that the systems studied here present simple eutectic behaviour. The basic thermal properties of Quercetin, i.e., fusion temperature and the enthalpy of fusion have been measured with differential scanning microcalorimetry technique (DSC).The application of alcohols, esters and ionic liquids (ILs) as alternatives to conventional organic solvents in the liquid-liquid extraction of Quercetin from different medicinal plants, flowers and frozen red onion ( Allium cepa L .) was investigated. The parameters affecting the extraction yield using ILs such as chemical structures of the IL cation and anion, the phase volume ratio of extracting solvent, time of extraction and the Quercetin form of sample and concentration were evaluated. Specific Quercetin composition was performed through HPLC measurements. Using the most effective ILs in extraction, the 14.3±0.1g∙kg -1 and 5.9±0.1 g∙kg -1 of Quercetin from frozen pure red onion was obtained with N , N -diethyl- N -methyl- N -(2-methoxyethyl)ammonium tetrafluoroborate, [N 2,2,1,2OCH3 ][BF 4 ] and 1-ethyl-3-methylimidazolium trifluoroacetate, [EMIM][TFA], respectively.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"2 1","pages":"21-38"},"PeriodicalIF":0.0,"publicationDate":"2018-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74597445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-09-24DOI: 10.6000/1929-5030.2018.07.03
Rubén Ezquerra, Alberto Latorre, Najla Ben Mahdoui, C. Lafuente
In this contribution the vapor-liquid equilibrium of the binary mixtures formed by methyl lactate and the first four lineal alkanols has been determined at constant pressure ( p = 101.325 kPa) and at constant temperature ( T = 323.15 K). The results have been adequately correlated with the Wilson equation. The obtained data have been satisfactorily checked for thermodynamic consistency using the van Ness method. Furthermore, we have applied the UNIFAC method to predict the vapor-liquid equilibrium and compared these predictions with the experimental results.
{"title":"Vapor-Liquid Equilibrium at Several Experimental Conditions of the Binary Mixtures Methyl Lactate with n-Alkanols","authors":"Rubén Ezquerra, Alberto Latorre, Najla Ben Mahdoui, C. Lafuente","doi":"10.6000/1929-5030.2018.07.03","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.03","url":null,"abstract":"In this contribution the vapor-liquid equilibrium of the binary mixtures formed by methyl lactate and the first four lineal alkanols has been determined at constant pressure ( p = 101.325 kPa) and at constant temperature ( T = 323.15 K). The results have been adequately correlated with the Wilson equation. The obtained data have been satisfactorily checked for thermodynamic consistency using the van Ness method. Furthermore, we have applied the UNIFAC method to predict the vapor-liquid equilibrium and compared these predictions with the experimental results.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87440955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2018-05-10DOI: 10.6000/1929-5030.2018.07.01
A. Jouyban, W. E. Acree, F. Martínez
: The solubility of atenolol (ATN) in some {ethanol (1) + water (2)} mixtures expressed in mole fraction at temperatures from 298.2 to 313.2 K was calculated from reported solubility values expressed in molarity scale. The van’t Hoff and Gibbs equations were used to calculate the respective apparent thermodynamic functions: Gibbs energy, enthalpy, and entropy of the dissolution processes. Non-linear enthalpy–entropy relationship was observed for this drug ATN in the plot of enthalpy vs. Gibbs energy of solution with negative slope in the composition region 0.00 ≤ w 1 ≤ 0.20 but positive slope in the region 0.20 ≤ w 1 ≤ 0.40. Beyond this composition, the behavior is more complex. Hence, the driving mechanism for ATN dissolution process is the entropy in water-rich mixtures and the enthalpy in mixtures 0.20 ≤ w 1 ≤ 0.40. Furthermore, the preferential solvation of ATN by both solvents was analyzed by using the inverse Kirkwood- Buff integrals observing that this drug is preferentially solvated by water molecules in water-rich and also in ethanol-rich mixtures but preferentially solvated by ethanol molecules in mixtures 0.24 ≤ x 1 ≤ 0.51.
{"title":"Solution Thermodynamics and Preferential Solvation of Atenolol in {Ethanol (1) + Water (2)} Cosolvent Mixtures","authors":"A. Jouyban, W. E. Acree, F. Martínez","doi":"10.6000/1929-5030.2018.07.01","DOIUrl":"https://doi.org/10.6000/1929-5030.2018.07.01","url":null,"abstract":": The solubility of atenolol (ATN) in some {ethanol (1) + water (2)} mixtures expressed in mole fraction at temperatures from 298.2 to 313.2 K was calculated from reported solubility values expressed in molarity scale. The van’t Hoff and Gibbs equations were used to calculate the respective apparent thermodynamic functions: Gibbs energy, enthalpy, and entropy of the dissolution processes. Non-linear enthalpy–entropy relationship was observed for this drug ATN in the plot of enthalpy vs. Gibbs energy of solution with negative slope in the composition region 0.00 ≤ w 1 ≤ 0.20 but positive slope in the region 0.20 ≤ w 1 ≤ 0.40. Beyond this composition, the behavior is more complex. Hence, the driving mechanism for ATN dissolution process is the entropy in water-rich mixtures and the enthalpy in mixtures 0.20 ≤ w 1 ≤ 0.40. Furthermore, the preferential solvation of ATN by both solvents was analyzed by using the inverse Kirkwood- Buff integrals observing that this drug is preferentially solvated by water molecules in water-rich and also in ethanol-rich mixtures but preferentially solvated by ethanol molecules in mixtures 0.24 ≤ x 1 ≤ 0.51.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"58 1","pages":"1-8"},"PeriodicalIF":0.0,"publicationDate":"2018-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74286485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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