Table 1. Cross-validation data of the experimentally assessed relation 5 versus rCCC, SMD and COSMO-RS derived values (eqn (7)). Δ_solv. G° values are in kJ mol^–1 .

Model	Δsolv. G° (HNTf2, DCE)	Δsolv. G° (NTf2 –, DCE)	pK a, DCE (HNTf2)
rCCC	–26	–177	32.9	–9.9
SMD	–15	–148	32.6	–6.7
COSMO-RS	–20	–176	33.1	–10.7
Exp.	—	—	—	–9.7