Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS

Kurtén, Theo; Hyttinen, Noora; D'Ambro, Emma Louise; Thornton, Joel; Prisle, Nønne Lyng

doi:https://doi.org/10.5194/acp-18-17589-2018

Articles | Volume 18, issue 23

https://doi.org/10.5194/acp-18-17589-2018

© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/acp-18-17589-2018

© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 18, issue 23

Research article

|

12 Dec 2018

Research article |

| 12 Dec 2018

Estimating the saturation vapor pressures of isoprene oxidation products C₅H₁₂O₆ and C₅H₁₀O₆ using COSMO-RS

Theo Kurtén, Noora Hyttinen, Emma Louise D'Ambro, Joel Thornton, and Nønne Lyng Prisle

Supplement

https://doi.org/10.5194/acp-18-17589-2018-supplement

Data sets

Supplementary data (.cosmo and .energy files corresponding to two isoprene oxidation products) for the manuscript "Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS" Theo Kurtén, Noora Hyttinen, Emma Louise D’Ambro, Joel Thornton, Nønne Lyng Prisle https://doi.org/10.5281/zenodo.1344890

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Short summary

We use COSMO-RS to compute saturation vapor pressures for two products of isoprene photo-oxidation and compare the results to measurements. COSMO-RS is an attractive option for calculating properties of molecules, as it is based on quantum mechanics and requires few fitting parameters. However, we show that the default implementation of this method suffers from errors related to both conformational sampling and intramolecular hydrogen bonding. We propose solutions to these problems.