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https://doi.org/10.5194/acp-2020-75
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2020-75
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 31 Jan 2020

Submitted as: research article | 31 Jan 2020

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This preprint is currently under review for the journal ACP.

Measured solid state and sub-cooled liquid vapour pressures of nitroaromatics using Knudsen effusion mass spectrometry

Petroc D. Shelley1, Thomas J. Bannan1, Stephen D. Worrall2, M. Rami Alfarra1,3, Ulrich K. Krieger4, Carl J. Percival5, Arthur Garforth6, and David Topping1 Petroc D. Shelley et al.
  • 1Department of Earth and Environmental Sciences, University of Manchester, Manchester, UK
  • 2School of Engineering and Applied Science, Aston University, Birmingham, UK
  • 3National Centre for Atmospheric Science (NCAS), University of Manchester, Manchester, UK
  • 4Institute for Atmospheric and Climate Science, ETH Zurich, Switzerland
  • 5Jet Propulsion Laboratory, Pasadena, CA 91109, USA
  • 6Department of Chemical Engineering & Analytical Science, University of Manchester, Manchester, UK

Abstract. Knudsen Effusion Mass Spectrometry (KEMS) was used to measure the solid state saturation vapour pressure (PSsat) of a range of atmospherically relevant nitroaromatic compounds over the temperature range from 298 to 328 K. The selection of species analysed contained a range of geometric isomers and differing functionalities, allowing for the impacts of these factors on saturation vapour pressure (Psat) to be probed. Three subsets of nitroaromatics were investigated, nitrophenols, nitrobenzaldehydes and nitrobenzoic acids. The PSsat were converted to sub-cooled liquid saturation vapour pressures (PLsat) using experimental enthalpy of fusion and melting point values measured using differential scanning calorimetry (DSC). The PLsat were compared to those estimated by predictive techniques and, with a few exceptions, were found to be up to 7 orders of magnitude lower. The large differences between the estimated PLsat and the experimental can be attributed to the predictive techniques not containing parameters to adequately account for functional group positioning around an aromatic ring, or the interactions between said groups. When comparing the experimental PSsat of the measured compounds the ability to hydrogen bond (H-Bond), and the strength of a H-bond formed appear to have the strongest influence on the magnitude of the Psat with steric effects and molecular weight also being major factors. Comparisons were made between the KEMS system and data from diffusion-controlled evaporation rates of single particles in an electrodynamic balance (EDB). The KEMS and the EDB showed good agreement with each other for the compounds investigated.

Petroc D. Shelley et al.

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Measured-solid-state-and-sub-cooled-liquid-vapour-pressures-of-nitroaromatics-using-KEMS-Data-Set P. D. Shelley, T. J. Bannan, S. D. Worrall, M. R. Alfarra, U. K. Krieger, C. J. Percival, A. Garforth, and D. Topping https://doi.org/10.5281/ZENODO.3613581

Petroc D. Shelley et al.

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Latest update: 18 Feb 2020
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Short summary
The methods used to estimate the vapour pressures of compounds in the atmosphere typically perform poorly when applied to organic compounds found in the atmosphere. New measurements have been made and compared to previous experimental data and estimated values so that the limitations within the estimation methods can be identified, and in the future be rectified.
The methods used to estimate the vapour pressures of compounds in the atmosphere typically...
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