Fig. 6.

Gibbs free energy of formation values of a chlorinated benzoates and b chlorinated benzenes in the aqueous phase (1 M; 25 °C). Values obtained with quantum chemical methods are based on Tang et al. (2010) and on Sadowsky et al. (2013) respectively; values obtained with group contribution methods are from Dolfing and Harrison (1992). The dotted line in a is the 1:1 line; a trendline in a (not shown) would have R ² = 0.76