CORRELATION OF FIRE HAZARD CHARACTERISTICS WITH CHEMICAL STRUCTURE. XX. CHLOROALKANES (Part 2)

Flash point for a set of 34 compounds of the class of chloroalkanes was calculated by the rule of “carbon chain” (manual version and with five previously found equations: FP(°Ñ) = 0.63BP(°Ñ) – 57.53; FP(K) = 24.03NC – 0.59NC 2 + 177; FP(K) = 189 + 7.721,5 – 0.6322,5 + 0.083; FP(K) = 198.5 + + 64.99
Ñs + 774.8
Cs 2 – 1093.01
Ñs 3 + 443.29
Ñs 4; FP(K) = 3.7NC + 0.492BP(K) + 75.63). In the case of isomeric compounds, conditional carbon chain (CCC), pseudofactor * =CCC + (2CCC + NCl)
4, pseudo-stoichiometric concentration C*s are substituted in formulas. A comparative analysis of prediction results by the method of “carbon chain” and other methods (Interstate Standard 12.1.044–89*, Rowley, ACDLabs 2014 and TEST (version 4.1) software systems) is made. It is established that equations (2) and (3) give the best results (average absolute deviation of 1.25 and 1.27 % respectively).