Group contribution method to predict boiling points and flash points of alkylbenzenes
Energy & fuels, 2011•ACS Publications
Boiling point numbers (Y BP) of alkylbenzenes are predicted directly from the molecular
structure with the relationship Y BP= Ar i+ 1.726+ 2.779 C+ 1.716 M 3+ 1.564 M+ 4.204 E 3+
3.905 E–0.329 D+ 0.241 G+ 0.479 V+ 0.967 T+ 0.574 S. Here, Ar i is a parameter that
depends upon the substitution pattern of the aromatic ring, while the remainder of the
equation is the same as that reported earlier for calculating the Y BP values of alkanes. The
boiling points (TB) of the alkylbenzenes are then calculated from the relationship TB (K) …
structure with the relationship Y BP= Ar i+ 1.726+ 2.779 C+ 1.716 M 3+ 1.564 M+ 4.204 E 3+
3.905 E–0.329 D+ 0.241 G+ 0.479 V+ 0.967 T+ 0.574 S. Here, Ar i is a parameter that
depends upon the substitution pattern of the aromatic ring, while the remainder of the
equation is the same as that reported earlier for calculating the Y BP values of alkanes. The
boiling points (TB) of the alkylbenzenes are then calculated from the relationship TB (K) …
Boiling point numbers (YBP) of alkylbenzenes are predicted directly from the molecular structure with the relationship YBP = Ari + 1.726 + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E – 0.329D + 0.241G + 0.479V + 0.967T + 0.574S. Here, Ari is a parameter that depends upon the substitution pattern of the aromatic ring, while the remainder of the equation is the same as that reported earlier for calculating the YBP values of alkanes. The boiling points (TB) of the alkylbenzenes are then calculated from the relationship TB (K) = −16.802YBP2/3 + 337.377YBP1/3 – 437.883. For a data set consisting of 130 alkylbenzenes having 7–40 carbon atoms, the average absolute deviation between the literature and predicted TB values was 1.67 K and the R2 of the correlation was 0.999. In addition, YBP values calculated with this method can be used to predict the flash points of the alkylbenzenes.
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