Physicochemical Properties and Thermochemistry of Propellanes

Abstract

A chemical family of polycyclanes named propellanes is screened in this study. It is particularly focused on the thermochemistry of these molecules, which may be of interest for propulsion purposes. However, since the choice of a fuel does not rely solely on thermochemical considerations, methods validated with several classes of polycycloalkanes are used to estimate their chemical and physical properties. These properties are normal boiling point, standard enthalpy of vaporization at 298.15 K, standard enthalpy of combustion at 298.15 K, gas phase standard enthalpy of formation at 298.15 K, liquid phase standard enthalpy of formation at 298.15 K, specific gravity at 15.6 °C, and flash point.