Equilibrium free energy changes for enolization in aqueous solution can be calculated with useful accuracy (rmse = 1.3 kcal/mol for 37 reactions). These calculations involve gas phase free energy changes calculated using the G3MP2B3 method and solvation energies calculated using the IPCM method corrected by a parameterization scheme which we have reported. For chloroacetones, we find a small preference for enolization to the halogenated side

A novel ion–molecular buffer approach for estimating buffer capacities for natural water – mineral equilibria has been developed. Using this approach, the buffer capacity for any component of the heterogeneous system can be assessed. A proportional relation between different capacities in relation to ions of the compound distributed between two phases has been found. The influence of major thermodynamic parameters, such as temperature, pH, and

Thermodynamic approach for the complex chemical equilibria investigation of two-phase systems containing hydroxy aluminium sulfate (HAS) minerals in soils has been developed. This approach utilizes thermodynamic relationships joined with original mass balance constraints, where the HAS mineral phases are explicitly expressed. The factors influencing the distribution and concentrations of various soluble aluminum species have been taken into account.