Correlation of Vapor Pressures of Coal-derived Compounds.

概要

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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%.
日本熱物性学会の論文