DESCRIPTOR METHOD IN FORECASTING FIRE HAZARD OF ORGANIC COMPOUNDS

Developing of the universal prediction methods of physico-chemical properties of organic compounds is an important task of modern chemistry. From this point of view the descriptors method based on the establishment of dependency of structure – property (QSPR) is a promising. The aim of this work — the possibility of using the descriptor method for predicting the flash point of organic substances belonging to the class of esters, carbonyl and nitrogenous containing compounds. The article also was considered the essence and capabilities of the method QSPR and presents a classification descriptors. Molecular structure of the investigated compounds was described by topological indices of Wiener and Randic, by gravitational indexes and the surface area of the molecule. As a result of studies of correlations between the flashpoint of substances and values of descriptors the approximation equation were derived. Validation of the equations was shown that the average deviation of the calculated and experimental data does not exceed 10 °C. Thus the descriptor method may be used to predict the flash point of organic compounds.