In this work, a predictive method to calculate vapor pressures of coal-derived compounds based on the information of molecular structures was proposed.
Five constants in the vapor pressure equation (Abrams-Massaldi-Prausnitz (AMP) equation) are described by three parameters
S,
Eo/
R and
Vw. The hard core van der Waals volume
Vw was calculated by the Bondi's group-contribution method.
The molecular connectivity χ is one of the useful topological parameters to represent the differences of molecular structures. Parameters
S and
Eo/
R are correlated by molecular connectivity and number of skeletal atoms. Therefore, the parameters in the vapor pressure equation can be obtained by the molecular connectivity χ, number of skeletal atoms
N and van der Waals volume
Vw.
The absolute average deviation in correlation of 3336 vapor pressure data points of 129 coal-derived compounds is 11%.
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