EVALUATION OF THE FIRE HAZARDS PROPERTIES OF ORGANIC COMPOUNDS BY USING DESCRIPTORS

Establishing of quantitative correlation of structure – property in a homologous series of organic compounds on the basis of calculation of the descriptor is a promising method for predicting the properties of flammable substances. In the present study, we investigated the possibility of using the method of calculation of descriptors for predicting the flash point of organic compounds belonging to the homologous series of aldehydes, esters and carboxylic acids. The choice of these substances is due their use in the production of construction materials, pharmaceutical and medical products. For selected compounds were calculated descriptors characterizing features of the topology (Wiener and Randich indices) and geometry (the surface area of the molecule and gravitational indices) molecules and analyzed the nature of their changes depending on the fire hazardous properties. The approximation equations for calculating the flash point of limit aldehydes, alkyl acetates, aromatic carboxylic acids and aromatic esters on the basis of the calculations have been obtained. Approbation of equations represented on the example the calculation of flash point aromatic esters and aromatic carboxylic acids, are not included in the sample. The relative deviation of the calculated values from the literature data does not exceed 10 %. Thus, the obtained equations can be used to predict flash point the classes of organic oxygenates.