Journal cover Journal topic
Atmospheric Chemistry and Physics An interactive open-access journal of the European Geosciences Union
Journal topic

Journal metrics

Journal metrics

  • IF value: 5.668 IF 5.668
  • IF 5-year value: 6.201 IF 5-year
    6.201
  • CiteScore value: 6.13 CiteScore
    6.13
  • SNIP value: 1.633 SNIP 1.633
  • IPP value: 5.91 IPP 5.91
  • SJR value: 2.938 SJR 2.938
  • Scimago H <br class='hide-on-tablet hide-on-mobile'>index value: 174 Scimago H
    index 174
  • h5-index value: 87 h5-index 87
ACP | Articles | Volume 18, issue 23
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

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 et al.
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

Publications Copernicus
Download
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.
We use COSMO-RS to compute saturation vapor pressures for two products of isoprene...
Citation