Prediction of the Dialkylamine’s Flash Points
Vitaliy V. Smirnov, Sergey G. Alexeev, Nicolay M. Barbin
Abstract
QSPR research of the correlation of flash point and chemical structure was carried out in a number of dialkylamines. Flash points of secondary amines were predicted by carbon chain rules. For the convenient practical application of carbon chain rules following empirical equations were offered for calculating flash point (FP) by conditional carbon chain (Nx), the beta coefficient (β), stoichiometric concentration (CS), boiling point (BP): FP(К) = –0,11Nx2+16,82Nx+185,16; FP(К) = –0,11β2+11,22β+176,17; FP(К)= 180,11+212,18/CS; FP(К)=11,4Nx+0,16BP+152,53. Values of coefficients (a = 0.639 and b =-59.44) were determined for the modified Ormandy-Craven's formula. A comparative analysis was carried out for proposed flash point calculation methods with GOST 12.1.044-89, Rowley’s method and ACD/Lab 2014 and T.E.S.T. software. It was shown that the new methods give better results than the comparison calculation methods.