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Evaporation: A new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions

by S. Compernolle, K. Ceulemans, J. F. Müller
Atmospheric Chemistry and Physics ()

Abstract

We present EVAPORATION (Estimation of VApour Pressure of ORganics,\nAccounting for Temperature, Intramolecular, and Non-additivity effects),\na method to predict (subcooled) liquid pure compound vapour pressure\np0 of organic molecules that requires only molecular structure as\ninput. The method is applicable to zero-, mono- and polyfunctional\nmolecules. A simple formula to describe log10p0(T) is employed, that\ntakes into account both a wide temperature dependence and the non-additivity\nof functional groups. In order to match the recent data on functionalised\ndiacids an empirical modification to the method was introduced. Contributions\ndue to carbon skeleton, functional groups, and intramolecular interaction\nbetween groups are included. Molecules typically originating from\noxidation of biogenic molecules are within the scope of this method:\naldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides,\nhydroperoxides, peroxy acyl nitrates and peracids. Therefore the\nmethod is especially suited to describe compounds forming secondary\norganic aerosol (SOA).

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