Whereas the predicted pK a values compare well with the experimental data, the intrinsic uncertainties in the experimental pK c determinations complicate the direct comparison of such data with simulation values. However, we showed that our simulations of pK c agree well with the scarcely available experimental data taking into account their mutual uncertainty; moreover, the molecular models are able to capture the trend in the carbamate formation and the effect of steric hindrance on the pK c .