title: Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.
abstract: Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures.
authors.affiliation: Université Clermont Auvergne, Université Blaise Pascal, Institut Pascal (Axe GePEB), BP 10448, F-63000 Clermont-Ferrand, France; CNRS, UMR6602, IP, F-63178 Aubière, France. Electronic address: oumar.toure@polytech.univ-bpclermont.fr.
authors.forename: Oumar
authors.initials: O
authors.lastname: Toure
authors.affiliation: Université Clermont Auvergne, Université Blaise Pascal, Institut Pascal (Axe GePEB), BP 10448, F-63000 Clermont-Ferrand, France; CNRS, UMR6602, IP, F-63178 Aubière, France.
authors.forename: Claude-Gilles
authors.initials: CG
authors.lastname: Dussap
mesh_terms: D002616:Chemical Engineering / Q000379:methods*; D008956:Models, Chemical; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D012996:Solutions
keywords: Activity coefficient; Bioenergetics of metabolites; COSMO-RS; COSMO-RS–PDHS; Standard Gibbs energy of formation