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

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Authors
Compernolle, S.
Ceulemans, K.
Muller, J.-F.
Discipline
Earth and related Environmental sciences
Subject
aerosol
air temperature
estimation method
functional group
oxidation
skeleton
vapor pressure
Audience
Scientific
Date
2011Metadata
Show full item recordDescription
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).
Citation
Compernolle, 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.Identifiers
scopus: 2-s2.0-80052904021
Type
Article
Peer-Review
Yes
Language
eng