We present excess enthalpy data for the ternary system: butyl butyrate + 1-octanol + octane at the temperature 298.15K and atmospheric pressure. Excess molar enthalpies measurements were made using a Calvet microcalorimeter. The experimental results for the binary mixtures were fitted using a Redlich...
Enthalpy of vaporization, enthalpy of fusion Access this article Log in via an institution Subscribe and save Springer+ Basic €32.70 /Month Get 10 units per month Download Article/Chapter or eBook 1 Unit = 1 Article or 1 Chapter Cancel anytime ...
The water-octanol transference enthalpy is unfavorable for NAs indicating that human body absorption, which it was supported by the TPSA calculated here, is driven by entropic effects. The electronic results for NAs-serine adduct are similar implying that the reactivation mechanism of the ...
Quasichemical models and association theories have successfully been applied in literature to describe the excess Gibbs energy GE and the excess enthalpy HE of alkanol/alkane mixtures. These theories, however, are unable to predict the excess volume VE because of the restriction to the rigid lattice...
Logarithm values of octanol–water partition coefficients (log K ow ) of polyfluorinated dibenzofurans (PFDFs) were calculated based on group contributions, and their thermodynamic properties in the ideal gas state at 298.15 K and 1.013 × 10 5 Pa were calculated using a combination of quantum ...
S. Excess molar enthalpy of 1-alkanol + 1-octene mixtures at 298.15 K. Experimental results and theoretical description by means of the ERAS and TB models. Fluid Phase Equilib. 2007, 262, 14-22.Pawlowski, T.S. Excess molar enthalpy of 1-alkanol + 1-octene mixtures at 298.15 K. ...
Their thermodynamic properties (standard state entropy S°, standard enthalpy ΔfH° and standard Gibbs energy of formation ΔfG°) were calculated from the combination of density functional theory (DFT) at B3LYP/6-311G** level and isodesmic reactions. Octanol/water partition coefficients (logKow)...
EnthalpyDensity functional theoryTheoretical calculationsSolubility experimental data from Simvastatin in a family of alcohols were obtained at different temperatures. Simvastatin was characterized by using thermal analysis and X-ray diffraction. From the experimental solubility data an anomalous behavior was ...
Bond dissociation enthalpyCytotoxicityQuinocetone (3-methyl-2-quinoxalinbenzenevinylketo-1,4-dioxide; QCT) is a new promising antimicrobial growth promoter for quinoxalines. The identification of the major metabolites of QCT has resulted in a number of studies regarding its metabolic pathway. However,...
The accurate theoretical-computational modeling of thermodynamic properties such as the standard Gibbs free energy, enthalpy, heat capacity, and entropy for molecular or supramolecular species in the gas phase is a longstanding problem [1], which has received, in the last years, a great deal of ...