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    A group contribution method for estimating the vapour pressures of α-pinene oxidation products

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    Authors
    Capouet, M.
    Müller, J.-F.
    Discipline
    Earth and related Environmental sciences
    Subject
    carboxylic acid
    experimental study
    laboratory method
    parameterization
    temperature gradient
    volatile substance
    Audience
    Scientific
    Date
    2006
    Metadata
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    Description
    A prediction method based on group contribution principles is proposed for estimating the vapour pressure of α-pinene oxidation products. Temperature dependent contributions are provided for the following chemical groups: carbonyl, nitrate, hydroxy, hydroperoxy, acyl peroxy nitrate and carboxy. On the basis of observed vapour pressure differences between isomers of diols and dinitrates, a simple refinement is introduced in the method to account for the influence of substitutions on the vapour pressure for alcohols and nitrates. The vapour pressures predicted with this new method have been compared with the predictions from UNIFAC (Asher et al., 2002). Given the large uncertainties of the vapour pressure data for the least volatile compounds, further experimental studies of subcooled vapour pressures of multi-functional compounds at ambient temperatures are required for better parameterizations. Among the α-pinene products identified to date, pinic acid and hydroxy pinonic acid are predicted to be the least volatile compounds, with estimated vapour pressures of 3×10 -6torr and 6×10 -7torr, respectively. The vapour pressure of the other primary products range from 10 -5 to 10 -3 torr, with hydroxy hydroperoxides presenting the lowest values. Noting that multifunctional carboxylic acids, in particular pinic acid, are believed to be mostly present as dimers in laboratory conditions, we suggest that the partial vapour pressure of the pinic acid dimer should be close to the experimental subcooled vapour pressure for pinic acid (estimated at ∼10 -6 torr) due to its large contribution to the total concentration (dimer+monomer) in experimental conditions.
    Citation
    Capouet, M.; Müller, J.-F. (2006). A group contribution method for estimating the vapour pressures of α-pinene oxidation products. , Atmospheric Chemistry and Physics, Vol. 6, Issue 6, 1455-1467, DOI: 10.5194/acp-6-1455-2006.
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/4480
    doi: http://dx.doi.org/10.5194/acp-6-1455-2006
    scopus: 2-s2.0-33746883569
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
    Links
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