Articles | Volume 21, issue 8
Atmos. Chem. Phys., 21, 6541–6563, 2021
https://doi.org/10.5194/acp-21-6541-2021
Atmos. Chem. Phys., 21, 6541–6563, 2021
https://doi.org/10.5194/acp-21-6541-2021

Research article 30 Apr 2021

Research article | 30 Apr 2021

Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters

Gabriel Isaacman-VanWertz and Bernard Aumont

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SMILES and physicochemical parameters - pinene, decane, toluene oxidation products Gabriel Isaacman-VanWertz and Bernard Aumont https://doi.org/10.17632/3rgvkf7c9n.2

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Short summary
There are tens of thousands of different chemical compounds in the atmosphere. To tackle this complexity, there are a wide range of different methods to estimate their physical and chemical properties. We use these methods to understand how much the detailed structure of a molecule impacts its properties, and the extent to which properties can be estimated without knowing this level of detail. We find that structure matters, but methods lacking that level of detail still perform reasonably well.
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