ACP Atmospheric Chemistry and Physics ACP 1680-7324 Copernicus GmbH Göttingen, Germany 10.5194/acp-11-9431-2011 EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions Compernolle S. 1 Ceulemans K. 1 Müller J.-F. 1 Belgian Institute for Space-aeronomy, Ringlaan 3, 1180 Brussels, Belgium 16 09 2011 11 18 9431 9450 This is an open-access article ditributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. This article is available from http://www.atmos-chem-phys.net/11/9431/2011/acp-11-9431-2011.html The full text article is available as a PDF file from http://www.atmos-chem-phys.net/11/9431/2011/acp-11-9431-2011.pdf

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 <i>p</i><sup>0</sup> 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 log<sub>10</sub><i>p</i><sup>0</sup>(<i>T</i>) 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).

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