Results 11 to 20 of about 22,587 (278)
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data [PDF]
The Journal of Physical Chemistry A, 1998 A method is presented to determine the absolute hydration enthalpy of the proton, ΔHaq°[H+], from a set of cluster-ion solvation data without the use of extra thermodynamic assumptions. The absolute proton hydration enthalpy has been found to be ∼50 kJ/mol different than traditional values and has been more precisely determined (by about an order of ...
Michael D. Tissandier +7 more
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Theoretical study on the radical scavenging activity of gallic acid
Heliyon, 2023 The global descriptors of the chemical activity: ionization potential IP, electron affinity EA, chemical potential μ, absolute electronegativity χ, molecular hardness η and softness S, electrophilicity index ω, electro-donating ω-, electro-accepting ω ...
Marcin Molski
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Entropy, 2021 The analysis of the ratios of entropy and enthalpy characteristics and their contributions to the change in the Gibbs energy of intermolecular interactions of crown ethers and cyclodextrins with amino acids is carried out.
Tatyana Usacheva +6 more
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Pressure dependence of solvation of non-polar solute in simple model of water
Condensed Matter Physics, 2021 We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations.
T. Urbic
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Reactions, 2022 The equilibrium solubility of benzoic acid in water and ethanol, as well as in nine {ethanol (1) + water (2)} mixtures, was determined from T = (293.15 to 323.15) K. Benzoic acid mole fraction solubility in these aqueous-ethanolic mixtures was adequately
Sema Akay +5 more
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Solvation enthalpies and Gibbs energies of the proton and electron: Influence of solvation models [PDF]
Journal of Serbian Society for Computational Mechanics, 2016 A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electron in twenty solvents of different polarities was carried. Eleven quantum mechanical methods were applied in conjunction with the 6-311++G(d,p) basis set and C-PCM solvation model.
Tošović, Jelena +3 more
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Enthalpy of solvation of butanediols in different solvents [PDF]
Thermochimica Acta, 2000 Abstract The enthalpies of solution for 1,2-, 1,3-, 1,4- and 2,3-butanediol in water, formamide and dimethylsulphoxide were determined by calorimetry. From the results and data available in the literature for the enthalpy of vaporisation, the enthalpy of solvation was determined.
Jesus, A. J. Lopes +3 more
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Molecules, 2021 This research deals with the determination of solubility, Hansen solubility parameters, dissolution properties, enthalpy–entropy compensation, and computational modeling of a naturally-derived bioactive compound trans-resveratrol (TRV) in water, methanol,
Mohammed Ghazwani +4 more
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Effect of base–acid properties of the mixtures of water with methanol on the solution enthalpy of selected cyclic ethers in this mixture at 298.15 K [PDF]
, 2015 The enthalpies of solution of cyclic ethers: 1,4- dioxane, 12-crown-4 and 18-crown-6 in the mixture of water and methanol have been measured within the whole mole fraction range at T = 298.15 K.
A Wakisaka +56 more
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Eclética Química, 2018 Based on published thermodynamic quantities for solution, partitioning and sublimation of acetanilide (ACN), acetaminophen (ACP) and Phenacetin (PNC), the thermodynamic quantities for drugs solvation in octanol-saturated water (W(ROH)) and water ...
Yolima Baena +2 more
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