Acidity Scale in 1,2-Difluorobenzene

This dataset contains the experimental and computational data used to determine the pKa and pHabs values for acids in 1,2-difluorobenzene (1,2-DFB). It includes 64 UV-Vis spectrophotometric measurements, which were used to determine the pKa values of 33 compounds in 1,2-DFB. It also contains calculated pKa values in 1,2-DFB for nine compounds, as well as the optimized geometries of all structures used in QM calculations. pKa values of 104 additional compounds were estimated in 1,2-DFB using pKa values in other solvents, mainly acetonitrile and 1,2-dichloroethane. The experimental potentiometric unified pH (pHabs) scale is also presented in 1,2-DFB. The scale was compiled using differential potentiometric measurements carried out by pair-wise comparisons between solutions. The full dataset comprises 105 ∆pHabs potentiometric measurements, of which 75 ∆pHabs values were used to compile a scale with a consistency standard deviation of 0.30 pH units. The pHabs scale was anchored to two bridging solutions — 10 mM ammonium formate in absolute ethanol and acetonitrile/pH 4.0 formate solution (60/40 v/v) — so that the obtained pH values are linked to (i.e., traceable to) the conventional aqueous pH scale and are expressed as pHabs(H2O) values.