Saidi, Chourouk Nait published the artcilePredictions of solvation Gibbs free energies with COSMO-SAC approaches, Safety of 3-Pentanol, the main research area is liquid phase solvation Gibbs free energy activity coefficient simulation.
The modeling of a detailed kinetics mechanism in the liquid phase is still not well understood, and the description of solvent effect on reaction rates remains a challenge. Green and co-workers proposed an approach to predict the kinetic constants in liquid phases, which is based on a correction of the kinetic constants in the gas phase. The correction term in Green′s approach involves the solvation Gibbs free energies of the chem. species involved in the reactions. Examples of applications of the method are the kinetic modeling of the oxidation of liquid fuels or the catalytic pyrolysis of biomass. However, an accurate thermodn. model is required to predict the solvation energies. In this work, several predictive models of solvation energies are compared to the large set of exptl. data reported recently by Moine et al. [J. Phys. Chem. Reference Data, 46, 2017] in the CompSol database. Activity coefficients and solvation Gibbs free energies were calculated with different versions of the COSMO-SAC thermodn. model. We propose a re-optimization of the universal parameters of these COSMO-SAC models, and extend them to CPCM cavities. It is found that these approaches are in general much more accurate than the Abraham solvation model that is usually employed in Green′s approach.
Fluid Phase Equilibria published new progress about Chemical potential. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Safety of 3-Pentanol.
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