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1.
The equilibrium solubility of acetaminophen in methanol + water binary mixtures at 298.15 K was determined and correlated with the Jouyban–Acree model. Preferential solvation parameters by methanol (δx1,3) were derived from their thermodynamic solution properties by means of the inverse Kirkwood–Buff integrals method. δx1,3 values are negative in water-rich mixtures but positive in compositions from 0.32 in mole fraction of methanol to pure methanol. It is conjecturable that in the former case, the hydrophobic hydration around non-polar groups plays a relevant role in the solvation. The higher solvation by methanol in mixtures of similar cosolvent compositions and methanol-rich mixtures could be explained in terms of the higher basic behavior of this cosolvent. 相似文献
2.
Zaira J. Cárdenas Daniel M. Jiménez Ovidio A. Almanza Abolghasem Jouyban William E. Acree 《Physics and Chemistry of Liquids》2018,56(4):465-481
The equilibrium solubility of benzocaine (BZC) in several {methanol (1) + water (2)} mixtures at 298.15 K was determined. Solubility values are expressed in mole fraction and molarity and were calculated with the Jouyban–Acree model. Preferential solvation parameters of BZC by methanol (δx1,3) were derived from their thermodynamic solution properties using the inverse Kirkwood–Buff integrals method. δx1,3 values are negative in water-rich mixtures (0.00 < x1 < 0.32) but positive in the other mixtures (0.32 < x1 < 1.00). To explain the preferential solvation by water in the former case, it is conjecturable that the hydrophobic hydration around non-polar groups of BZC plays a relevant role in the solvation. Moreover, the higher solvation by methanol in mixtures of similar cosolvent compositions and methanol-rich mixtures could be explained in terms of the higher basic behaviour of methanol regarding water. 相似文献
3.
Daniel M. Jiménez María M. Muñoz Carlos J. Rodríguez Zaira J. Cárdenas Fleming Martínez 《Physics and Chemistry of Liquids》2016,54(6):686-702
The equilibrium solubilities of naproxen (NAP), ketoprofen (KTP), and ibuprofen (IBP) in methanol + water binary mixtures at 298.15 K were determined and the preferential solvation parameters were derived by means of the inverse Kirkwood–Buff integrals (IKBI) method. These drugs are very sensitive to specific solvation effects. The preferential solvation parameters by methanol δx1,3 are negative in water-rich mixtures but positive in compositions from 0.32 in mole fraction of methanol to pure methanol. It is conjecturable that in the former case the hydrophobic hydration around aromatic rings and/or methyl groups plays a relevant role in the solvation. The higher solvation by methanol in mixtures of similar co-solvent compositions and in methanol-rich mixtures could be explained in terms of the higher basic behaviour of this co-solvent interacting with the hydroxyl group of the drugs. Moreover, drug solubilities were correlated by using the modified nearly ideal binary solvent/Redlich–Kister model obtaining average percentage deviations (APDs) lower than 9.0%. 相似文献
4.
《Physics and Chemistry of Liquids》2012,50(4):455-466
The preferential solvation parameters by propylene glycol (PG) of the homologous series of the n-alkyl esters of p-hydroxybenzoic and p-aminobenzoic acids, namely, methyl, ethyl, propyl and butyl derivatives, were derived from their thermodynamic properties of solution by means of the inverse Kirkwood–Buff integrals (IKBI) method. The preferential solvation parameters by the cosolvent, δx1,3, are negative in water-rich mixtures, but positive in PG-rich mixtures, and the relative magnitudes of δx1,3 are proportional to the alkyl chain length despite of the solvent involved in the preferential solvation, i.e. PG or water. It is possible that the hydrophobic hydration around aromatic ring and/or methylene groups plays a relevant role in the drugs solvation in water-rich mixtures. The more solvation by PG in PG-rich mixtures could be due mainly to polarity effects and acidic behaviour of the hydroxyl or amine groups of the compounds in front to the more basic solvent present in the mixtures, i.e. PG. 相似文献
5.
《Physics and Chemistry of Liquids》2012,50(4):533-545
The preferential solvation parameters of indomethacin and naproxen in ethyl acetate + ethanol mixtures are derived from their thermodynamic properties by using the inverse Kirkwood–Buff integrals method. It is found that both drugs are sensitive to solvation effects, so the preferential solvation parameter, δxEA,D, is negative in ethanol-rich and ethyl acetate-rich mixtures but positive in compositions from 0.36 to 0.71 in mole fraction of ethyl acetate. It is conjecturable that in ethanol-rich mixtures, the acidic interaction of ethanol on basic sites of the analgesics plays a relevant role in the solvation. The more solvation by ethyl acetate in mixtures of similar co-solvent compositions could be due to polarity effects. Finally, the slight preference of these compounds for ethanol in ethyl acetate-rich mixtures could be explained as the common participation of basic sites in both solvents and the acidic site of ethanol. Nevertheless, the specific solute–solvent interactions remain unclear. 相似文献
6.
Fleming Martínez Abolghasem Jouyban William E. Acree Jr 《Physics and Chemistry of Liquids》2017,55(3):291-303
Preferential solvation parameters of etoricoxib in several aqueous cosolvent mixtures were calculated from solubilities and other thermodynamic properties by using the IKBI method. Cosolvents studied were as follows: 1,4-dioxane, N,N-dimethylacetamide, 1,4-butanediol, N,N-dimethylformamide, ethanol and dimethyl sulfoxide. Etoricoxib exhibits solvation effects, being the preferential solvation parameter δx1,3, negative in water-rich and cosolvent-rich mixtures but positive in mixtures with similar proportions of both solvents. It is conjecturable that the hydrophobic hydration in water-rich mixtures plays a relevant role in drug solvation. In mixtures of similar solvent proportions where etoricoxib is preferentially solvated by the cosolvents, the drug could be acting as Lewis acid with the more basic cosolvents. Finally, in cosolvent-rich mixtures the preferential solvation by water could be due to the more acidic behaviour of water. Nevertheless, the specific solute–solvent interactions in the different binary systems remain unclear because no relation between preferential solvation magnitude and cosolvent polarities has been observed. 相似文献
7.
8.
Fleming Martínez Abolghasem Jouyban William E. Acree Jr. 《Physics and Chemistry of Liquids》2017,55(4):432-443
The preferential solvation parameters of phenobarbital in aqueous binary mixtures of 1,4-dioxane, t-butanol, n-propanol, ethanol, propylene glycol and glycerol were derived from solution thermodynamic properties by using the IKBI method. This drug is sensitive to preferential solvation effects in all these mixtures. The preferential solvation parameter by the cosolvent (δx1,3) is negative in almost all the water-rich mixtures but positive in mixtures with similar proportions of solvents and cosolvent-rich mixtures, except in 1-propanol + water mixtures, where negative values are also found in mixtures with x1 ≥ 0.70. Hydrophobic hydration around the non-polar ethyl and phenyl groups of this drug in water-rich mixtures could play a relevant role in drug solvation. Otherwise, in mixtures of similar solvent compositions and in cosolvent-rich mixtures the preferential solvation by cosolvent could be due to the acidic behaviour of the drug. 相似文献
9.
Abolghasem Jouyban 《Physics and Chemistry of Liquids》2016,54(5):563-573
Preferential solvation parameters of nifedipine (NIF) in ethanol (EtOH) + water and propylene glycol (PG) + water mixtures were obtained from their thermodynamic properties in solution using the inverse Kirkwood–Buff integrals. Preferential solvation parameter (δx1,3) by both co-solvents is negative in the water-rich mixtures but positive in almost all the other compositions at 293.2, 303.2 and 313.2 K. Nevertheless, in EtOH-rich mixtures the values of δx1,3 are also negative. It can be assumed that in water-rich mixtures the hydrophobic hydration around the non-polar groups of NIF plays a relevant role in the solvation. The higher drug solvation by co-solvent in mixtures of similar solvent proportions and in co-solvent-rich mixtures could be due mainly to polarity effects. Moreover, in these mixtures the drug could be acting as a Lewis acid with the co-solvents molecules. Finally, in EtOH-rich mixtures the drug could be acting as a Lewis base with water molecules. 相似文献
10.
Zaira J. Cárdenas Ovidio A. Almanza Abolghasem Jouyban William E. Acree Jr 《Physics and Chemistry of Liquids》2018,56(1):16-32
The mole fraction solubility of phenacetin (PNC) in methanol + water binary solvent mixtures at 298.15 K was determined along with density of the saturated solutions. All these solubility values were correlated with the Jouyban–Acree model. Preferential solvation parameters of PNC by methanol (δx1,3) were derived from their thermodynamic solution properties using the inverse Kirkwood–Buff integrals (IKBI) method. δx1,3 values are negative in water-rich mixtures but positive in methanol mole fraction of >0.32. It is conjecturable that in the former case the hydrophobic hydration around non-polar groups of PNC plays a relevant role in the solvation. The higher solvation by methanol in mixtures of similar cosolvent compositions and methanol-rich mixtures could be explained in terms of the higher basic behaviour of methanol. 相似文献
11.
Darío A Tinjacá Ali Shayanfar Abolghasem Jouyban William E Acree Jr 《Physics and Chemistry of Liquids》2018,56(5):646-659
The solubility of lamotrigine (LTG), clonazepam (CZP) and diazepam (DZP) in some {cosolvent (1) + water (2)} mixtures expressed in mole fraction at 298.15 K was calculated from reported solubility values expressed in molarity by using the densities of the saturated solutions. Aqueous binary mixtures of ethanol, propylene glycol and N-methyl-2-pyrrolidone were considered. From mole fraction solubilities and some thermodynamic properties of the solvent mixtures, the preferential solvation of these drugs by both solvents in the mixtures was analysed by using the inverse Kirkwood–Buff integrals. It is observed that LTG, CZP and DZP are preferentially solvated by water in water-rich mixtures in all the three binary systems analysed. In {ethanol (1) + water (2)} mixtures, preferential solvation by water is also observed in ethanol-rich mixtures. Nevertheless, in {propylene glycol (1) + water (2)} and {N-methyl-2-pyrrolidone (1) + water (2)} mixtures preferential solvation by the cosolvent was observed in cosolvent-rich mixtures. 相似文献
12.
The preferential solvation parameters (δx1,3) of indomethacin (IMC) in 1,4-dioxane + water binary mixtures were derived from their thermodynamic properties by means of the inverse Kirkwood–Buff integrals method. δx1,3 is negative in water-rich and 1,4-dioxane-rich mixtures but positive in cosolvent compositions from 0.17 to 0.69 in mole fraction of 1,4-dioxane at 298.15 K. It is conjecturable that in water-rich mixtures, the hydrophobic hydration around the aromatic and methyl groups of the drug plays a relevant role in the solvation. The higher solvation by 1,4-dioxane in mixtures of similar cosolvent compositions could be mainly due to polarity effects. Finally, the preference of this drug for water in 1,4-dioxane-rich mixtures could be explained in terms of the higher acidic behavior of water molecules interacting with the hydrogen-acceptor groups present in IMC. 相似文献
13.
Yizhak Marcus 《Journal of solution chemistry》2006,35(2):251-277
The Kirkwood–Buff integrals and the volume-corrected preferential solvation parameters for the first solvation shell of binary
mixtures of tetrahydrofuran with many organic solvents, calculated from reported thermodynamic data at the temperatures for
which these data were available, are reported. The co-solvents include c-hexane, methyl-c-hexane, n-heptane, i-octane, benzene, toluene, ethylbenzene, 1-chlorobutane, dichloromethane, 1,2-dichloroethane, chloroform, 1,1,1-trichloroethane,
tetrachlorom-ethane, tetrachloroethene, hexafluoro benzene, ethanol, 1-propanol, 2-propanol, dibutyl ether, acetic acid, acetone,
dimethyl sulfoxide, tetramethylene sulfone (sulfolane), acetonitrile, pyrrolidine, and triethylamine. The preferential solvation
parameters of these mixtures are discussed in terms of the interactions that occur. 相似文献
14.
Ana Carolina Gaviria-Castillo Jesús Daniel Artunduaga-Tole Juan Diego Rodríguez-Rubiano Jairo Alberto Zuñiga-Andrade Daniel Ricardo Delgado Abolghasem Jouyban 《Physics and Chemistry of Liquids》2019,57(1):55-66
The equilibrium solubility and preferential solvation of triclocarban in {1,4-dioxane (1) + water (2)} mixtures at 298.15 K was reported. Mole fraction solubility varies continuously from 2.85 × 10–9 in neat water to 2.39 × 10–3 in neat 1,4-dioxane. Solubility behaviour was adequately correlated by means of the Jouyban-Acree model. Based on the inverse Kirkwood-Buff integrals, preferential solvation parameters were calculated. Triclocarban is preferentially solvated by water in water-rich mixtures (0.00 < x1 < 0.18) and also in 1,4-dioxane-rich mixtures (0.78 < x1 < 1.00) but preferentially solvated by 1,4-dioxane in mixtures with similar solvent compositions. 相似文献
15.
Excess molar volumes (V
m
E
) and viscosities (η) of the binary mixtures of 1,2-diethoxyethane with di-, tri- and tetrachloromethane have been measured
at 298-15 K and atmospheric pressure over the entire mole fraction range. The deviations in viscosities (δlnη) and excess
energies of activation (δG*E) for viscous flow have been calculated from the experimental data. The Prigogine-Flory-Patterson (PFP) model has been used
to calculateV
m
E
, and the results have been compared with experimental data. The Bloomfield and Dewan model has been used to calculate viscosity
coefficients and these have also been compared with experimental data for the three mixtures. The results have been discussed
in terms of dipole-dipole interactions between 1,2-diethoxyethane and chloroalkanes and their magnitudes decreasing with the
dipole character of the molecules. A short comparative study with results for mixtures with polyethers and chloroalkanes is
also described. 相似文献
16.
Excess enthalpies and excess isobaric heat capacities of binary mixtures consisting of acetonitrile, dimethylformamide and benzene were measured at 298.15 K. Excess enthalpy of acetonitrile + benzene is positive and that of acetonitrile + dimethylformamide is negative. That of dimethylformamide + benzene is positive and nearly equals to zero as shown in the previous report [1]. Excess heat capacities of acetonitrile + benzene and benzene + dimethylformamide change sign from negative to positive with increase of benzene. That of acetonitrile + dimethylformamide is not simple. It is slightly positive near both ends of mole fraction and not so large negative in the middle of mole fraction. The curve tends to flatten in that region.
Zusammenfassung An binären Gemischen aus Acetonitril, Dimethylformamid und Benzol wurden bei 298.15 K die Überschußenthalpien und die isobaren Überschußwärmekapazitäten gemessen. Die Überschußenthalpie von Acetonitril + Benzol ist positiv, die von Acetonitril + Dimethylformamid ist negativ. Die Überschußenthalpie ist bei Dimethylformamid positiv und wie bereits berichtet [1] annähernd Null. Die Überschußwärmekapazität von Acetonitril + Benzol und Benzol + Dimethylformamid wechselt bei Zunahme von Benzol das Vorzeichen von negativ zu positiv. Die von Acetonitril + Dimethylformamid ist nicht einfach. An beiden Enden der Molenbruchskaie ist sie leicht positiv und nicht allzu negativ in der Mitte der Molenbruchskale. Die Kurve flacht in dieser Region ab.相似文献
17.
To reveal the denaturation mechanism of lysozyme by dimethyl sulfoxide (DMSO), thermal stability of lysozyme and its preferential
solvation by DMSO in binary solutions of water and DMSO was studied by differential scanning calorimetry (DSC) and using densities
of ternary solutions of water (1), DMSO (2) and lysozyme (3) at 298.15 K. A significant endothermic peak was observed in binary
solutions of water and DMSO except for a solution with a mole fraction of DMSO (x
2) of 0.4. As x
2 was increased, the thermal denaturation temperature T
m decreased, but significant increases in changes in enthalpy and heat capacity for denaturation, ΔH
cal and ΔC
p, were observed at low x
2 before decreasing. The obtained amount of preferential solvation of lysozyme by DMSO (∂g
2/∂g
3) was about 0.09 g g−1 at low x
2, indicating that DMSO molecules preferentially solvate lysozyme at low x
2. In solutions with high x
2, the amount of preferential solvation (∂g
2/∂g
3) decreased to negative values when lysozyme was denatured. These results indicated that DMSO molecules do not interact directly
with lysozyme as denaturants such as guanidine hydrochloride and urea do. The DMSO molecules interact indirectly with lysozyme
leading to denaturation, probably due to a strong interaction between water and DMSO molecules. 相似文献
18.
Yizhak Marcus 《Monatshefte für Chemie / Chemical Monthly》2001,132(11):1387-1411
Summary. The Kirkwood-Buff integrals for 18 completely miscible aqueous co-solvent binary mixtures have been recalculated from thermodynamic data, and
the volume-corrected preferential solvation parameters derived from them are presented. Also presented are these latter quantities
for 15 additional such mixtures, for which the volume correction has not been applied previously. The self-interaction of
the water, the mutual interaction of the water and the co-solvent, and the self-interaction of the co-solvent at infinite
dilution derived from these integrals and parameters are then discussed. The systems studied include aqueous hydrogen peroxide,
methanol, ethanol, 1- and 2-propanol, 2-methyl-2-propanol, 2,2,2-trifluoroethanol, 1,1,1,3,3,3-hexafluoro-2-propanol, ethane-1,2-diol,
glycerol, 2-methoxyethanol (at 313 and 343 K), 2-ethoxyethanol, 2-butoxyethanol, 2-aminoethanol, N-methyl- and N,N-dimethyl-2-aminoethanol,
tetrahydrofuran, 1,4-dioxane, acetone, formic, acetic, and propanoic acids, piperidine, pyridine, acetonitrile, formamide,
N-methyl- and N,N-dimethylformamide, N-methylacetamide, N-methylpyrrolidin-2-one (at 303 K), hexamethyl phosphoric triamide,
dimethylsulfoxide, and tetramethylenesulfone (at 303 K).
Received January 10, 2001. Accepted (revised) February 20, 2001 相似文献
19.
Abolghasem Jouyban 《Physics and Chemistry of Liquids》2019,57(4):432-444
The solubility of hesperidin in some {cosolvent (1) + water (2)} mixtures expressed in mole fraction at temperatures from 293.15 K to 333.15 K reported by Xu et al. has been used to calculate the apparent thermodynamic functions, Gibbs energy, enthalpy, and entropy, of the dissolution processes by means of the van’t Hoff and Gibbs equations. Non-linear enthalpy–entropy relationships were observed for this drug in the plots of enthalpy vs. Gibbs energy of dissolution with positive or negative slopes regarding mixtures composition and/or cosolvent. Moreover, the preferential solvation of hesperidin by the cosolvents was analysed by using the inverse Kirkwood–Buff integrals observing that this drug is preferentially solvated by water in water-rich but preferentially solvated by cosolvents in mixtures 0.20 (or 0.24) ≤ x1° ≤ 1.00. Furthermore, a new mathematical model was proposed for correlating/predicting the solubility of hesperidin in binary solvent mixtures at various temperatures. 相似文献
20.
B. F. Shraydeh M. Abu-Eid N. Abu-Ghulwah 《Monatshefte für Chemie / Chemical Monthly》1995,126(6-7):631-635
Summary Preferential solvation ofbis-1,10-phenanthroline-bis-cyanoiron(II) was investigated in aqueous acetone and 2-methoxyethanol binary mixtures. The solvatochromic behaviour is discussed in terms of donor and acceptor numbers. The thermodynamic model ofFrankel was used to treat preferential solvation in the binary aqueous 2-methoxyethanol mixtures and reveals that preferential solvation by the organic solvent occurs. The preferential solvation constant at 298.15K was found to be equal to 3.30±0.039, and the free energy of preferential solvation amounts to 2.96kJ·mole–1.
Bevorzugte Solvatation von Fe(phen)2(CN)2 in binären Mischungen aus Wasser und Aceton bzw. 2-Methoxyethanol
Zusammenfassung Die bevorzugte Solvatation vonbis-1,10-Phenanthrolin-bis-cyanoeisen(II) wurde in binären wäßrigen Mischungen mit Aceton bzw. 2-Methoxyethanol als organischer Komponente untersucht. Das solvatochrome Verhalten wird in Zusammenhang mit Donor- und Akzeptorzahlen diskutiert. Die theoretische Behandlung erfolgte mit Hilfe des thermodynamischen Modells vonFrankel und zeigt, daß das organische Lösungsmittel bevorzugt solvatisiert. Die entsprechende Konstante bei 298.15K wurde zu 3.30±0.039 ermmittelt. Die freie Energie der bevorzugten Solvatation beträgt 2.96kJ·mol–1.相似文献