Rate constants estimation for the reaction of hydrofluorocarbons and hydrofluoroethers with OH radicals

The rate constants for the hydrogen abstraction reaction of hydrofluoroethers (HFEs) and hydrofluorocarbons (HFCs) with OH radicals (kOH) at 298 K were estimated by using new empirical estimation method consisting of two steps. Firstly we calculated the bond dissociation enthalpies (BDEs) of the C–H bond by using the artificial neural network (ANN) technique from molecular formula. Next, kOH were evaluated by using the estimated BDEs and a modified Heicklen’s empirical equation. Consequently, the combination of these two empirical methods could estimate the kOH of HFEs and HFCs within the 0.56–1.8 times of experimental data as average deviation.