Theoretical Study for the Determination the Octane Number of Gasoline Derivatives

Abstract

In this study, some physical properties affecting the octane Number of gasoline derivatives were calculated using AM1 semi-experimental methods, including steric energy, heat formation, van der Waals strength, energy of the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), and hardness values ​​using chemical software. Thus, the statistical analysis was carried out using the SPSS program between the calculated variables and the values ​​of the practical octane number. The most important variables were found to have an effect on octane number values ​​ (high energy, steric energy, empty energy level, heat formation and spatial impedance) Was obtained in 0.974. The relative error was 7.34 and there was a good match between the values ​​of the practical octane number the calculated from this study.