Evaporation: A new vapour pressure estimation method for organic molecules including non-additivity and intramolecular interactions
Earth and related Environmental sciences
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We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressure p0 of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log10p0(T) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA).
CitationCompernolle, S.; Ceulemans, K.; Muller, J.-F. (2011). Evaporation: A new vapour pressure estimation method for organic molecules including non-additivity and intramolecular interactions. , Atmospheric Chemistry and Physics, Vol. 11, Issue 18, 9431-9450, DOI: 10.5194/acp-11-9431-2011.