Stability of radicals derived from oxygen-containing compounds detected in thermally unstable jet fuels

We quantify the stabilities of −C(=O)−O• radicals, C10H19O2• and C10H17O2•, derived from oxygen-containing compounds (OCCs) previously detected in thermally unstable jet fuels. The thermodynamic and kinetic contributions to radical stability are determined by density functional theory (DFT) and buried volume (V_bur) calculations, and used to compute radical stability scores (RSSs). Our results predict RSSs in the range of 33–55, consistent with high chemical reactivity. These findings suggest that OCCs in jet fuels should be targeted for suppression through fuel additives or mitigation techniques.