Russian Journal of Applied Chemistry, 2011, Vol. 84, No. 1, pp. 54−59.
Pleiades Publishing, Ltd., 2011.
Original Russian Text © D.V. Batov, T.A. Mochalova, A.V. Petrov, 2011, published in Zhurnal Prikladnoi Khimii, 2011, Vol. 84, No. 1, pp. 55−60.
OF SYSTEMS AND PROCESSES
Additive Group Techniques for Calculating
the Flash Point of Alcohols, Ketones and Esters
D. V. Batov
, T. A. Mochalova
, and A. V. Petrov
Institute of Solution Chemistry, Russian Academy of Siences, Ivanovo, Russia
Ivanovo Institute of State Fire Services, Ministry of Emergency Situations, Ivanovo, Russia
Received December 3, 2009
Abstract—The possibilities of application of the additive group techniques for calculating the ﬂ ash point of organic
liquids on the example of monohydric alcohols, ketones and esters was considered.
A range of organic liquids used in the home and at
work, is very signiﬁ cant. The vast majority of them
are ﬂ ammable. The most important indicators of ﬁ re
danger of organic solvents are those that deﬁ ne the
conditions of combustible environment and the speed of
the combustion process. Such indicators for liquid are
ﬂ ashpoint T
, ignition temperature and the temperature
limits of ﬂ ame propagation. The ﬁ re danger rating of
simple substances and chemical compounds are in the
reference books [1–4]. However, for many compounds
the experimental data on the ﬁ re danger rating are not
available. In this case it is expedient to use computational
methods to identify of ﬁ re and explosive indicators
[5, 6]. It should be noted that in these references the
calculated values of ﬂ ammability are given to certain
In  several method for calculating the ﬂ ashpoint
were described by values of saturated vapor pressure
and heat of combustion of substances. Their accuracy
is 9–13°С. The most correct results are obtained by
physically reasonable correlation between the ﬂ ash and
boiling points of substances:
= а + bТ
where а, b are ﬁ tting coefﬁ cients obtained by regression
analysis of experimental data on the T
Shown  that within a homologous series the mean-
square error of correlation (1) is 3–5°. The coefﬁ cient
a and b was computed for 10 classes of organic
compounds. The addition experimental data are required
for computation of values of these coefﬁ cients for other
classes of organic compounds by the ﬂ ash and boiling
An equation where equation (1) is supplemented by
contribution being calculated under the additive group
approach demonstrates the more general correlation.
= –73.14°С; a
= 0.659; а
are ﬁ tting coefﬁ cients
reported in ; l
is an amount of links of form j in
a molecule of liquid under study.
Equation (2) allows the calculation of T
of a large
number of organic compounds of various classes.
However, it was shown in  that equation (2) gives
less accurate results compared with Eq. (1), despite
the fact that the formula treats in view of the additive-
group approach only a difference between the ﬂ ash
point and the contribution resulted from the boiling
point. Unfortunately the mutual inﬂ uence of atoms in
a molecule is taken into account insufﬁ ciently by the
additive scheme used in Eq. 2.
Previously more perfect scheme of isolation of