Atmos. Chem. Phys. Discuss., 11, 13229-13278, 2011
www.atmos-chem-phys-discuss.net/11/13229/2011/
doi:10.5194/acpd-11-13229-2011
© Author(s) 2011. This work is distributed
under the Creative Commons Attribution 3.0 License.
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This discussion paper has been under review for the journal Atmospheric Chemistry and Physics (ACP). Please refer to the corresponding final paper in ACP.
EVAPORATION: a new vapor pressure estimation method for organic molecules including non-additivity and intramolecular interactions
S. Compernolle, K. Ceulemans, and J.-F. Müller
Belgian Institute for Space-aeronomy, Ringlaan 3, 1180 Brussels, Belgium

Abstract. We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict vapour pressure p0 of organic molecules needing 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: carbonyls, 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).

Citation: Compernolle, S., Ceulemans, K., and Müller, J.-F.: EVAPORATION: a new vapor pressure estimation method for organic molecules including non-additivity and intramolecular interactions, Atmos. Chem. Phys. Discuss., 11, 13229-13278, doi:10.5194/acpd-11-13229-2011, 2011.
 
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