Phase-Phase Partitioning¶
Abstract
What do we predict with SMx Solvation Models¶
Solvation free energy | Vapour pressure | Partition coefficient |
---|---|---|
By combining these we can also calculate solubility, interference adsorption and membrane permeability.
Partition coefficients¶
Really straight forward, since we can use the difference between the two solvation energies
\[
\Delta G^\circ_{1\to2}=\Delta G^\circ_{sol\:2}-\Delta G^\circ_{sol\:1}
\]
To calculate a \(K_{eq}\) from this we can use the equation
Where \(\Delta G^\circ=\Delta G^\circ_{1\to2}\)
\[
K_{eq}=\exp{\big(\frac{-\Delta G^\circ}{RT}\big)}
\]
And we can simply take the log of \(K_{eq}\) to get \(\log K\)
Note
I didn’t bother to write notes on \(\log P\), \(\log S\), membrane/water partitioning or soil/water partitioning, since he skips over a lot of the equations. I’ll likely cover a lot of the methodology in Advanced Physical Chemistry.