Previous studies have revealed that the exo-chair isomer is the more energetically favourable conformation, with an energy difference of approximately 2.06-2.10 kcal/mol relative to the exo-boat isomer . The energy barrier for converting between these isomers, especially under the high-temperature conditions required for JP-10's combustion, underscores the importance of understanding their structural and energetic differences . JP-10 is in liquid phase in the temperature range of 267.9 K-562.1 K and gas phase in the temperature range of 603.4 K-873.3 K .