EFFECT OF STRUCTURE OF THE MOLECULE ON PARAMETERS OF FIRE HAZARD OF NITROGEN-CONTAINING ORGANIC SUBSTANCES

A method of calculating of the descriptors is one of the promising methods for predicting the fire danger of substances. The purpose of this paper is using the method of calculating the descriptors in predicting the flash point of aromatic amines and nitrocompounds. Choice of the representatives of these classes of substances is due to the widespread use of these compounds in the industry. The values of descriptors that characterize the structural features of molecule — topological and geometric indexes for selected organic compounds have calculated. The calculated in the work descriptors found to be sensitive to structural of isomerism and to the nature of the substituents in the molecule. The dependence of fire danger, in particular the flash point, on the structure of the molecule of nitrogen-containing organic compounds is established. On the basis of studies the approximation equations for calculating the flash point of aromatic amines and nitrocompounds are obtained. The approbation of these equations for predict the flash point of substances that are not included in the sampling on the example of aromatic amines was conducted. The average absolute error in the calculation of flash point does not exceed 10 °C.