Structural group contribution method for predicting the octane number of pure hydrocarbon liquids

A theoretical method for predicting the octane number of pure hydrocarbon liquids is presented. The method is based on a structural group contribution approach and requires no experimental procedure or knowledge of the physical or chemical properties only the chemical structure of the molecule. The proposed model is simple and can predict the research and motor octane numbers of more than 200 pure hydrocarbon liquids with an average deviation of 4 and 5.7, respectively. The results of two different sets of structural groups derived from the Joback group contribution approach are tested and compared. The method is notable for the absence of any theoretical procedure which has previously been used to estimate the pure-component octane number. In addition, the method has the potential advantage of synthesis of additional hydrocarbons with knock measurements as a major objective.