Prediction of physical-chemical and fire hazard characteristics by carbon chain rules. 2. Carboxylic acids

Abstract

Investigation of the dependence of physico-chemical and fire hazard properties from the chemical structure of carboxylic acids is carried out. Forecasting of the boiling temperature, the flash point, the temperature and the concentration flammability limits, the heats of combustion and vaporization is performed by the carbon chain rules (CCR). The following empirical equations for the calculation of physico-chemical and fire hazard indices from the conventional carbon chain and from the number of carbon atoms are proposed for the convenience of practical application of the CCR. A comparative analysis of the proposed methods for the flash point calculating and the already known methods of GOST 12.1.044-89, Mendeleev and ACD/Lab 2014 is carried out. It is shown, basically, that the new methods give more accurate calculation results than the comparison design procedures. © Siberian Federal University. All rights reserved