Articles | Volume 20, issue 9
https://doi.org/10.5194/acp-20-5679-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-20-5679-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
13 May 2020
Research article |
| 13 May 2020
| 13 May 2020
Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMOtherm
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Jonas Elm
Department of Chemistry and iClimate, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark
Jussi Malila
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Silvia M. Calderón
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
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Cited
29 citations as recorded by crossref.
- Second-Order Kinetic Rate Coefficients for the Aqueous-Phase Sulfate Radical (SO4•–) Oxidation of Some Atmospherically Relevant Organic Compounds L. Tran et al. 10.1021/acs.jpca.2c04964
- Inorganic Sulfur Species Formed upon Heterogeneous OH Oxidation of Organosulfates: A Case Study of Methyl Sulfate R. Xu et al. 10.1021/acsearthspacechem.0c00209
- Chemical transformation of α-pinene-derived organosulfate via heterogeneous OH oxidation: implications for sources and environmental fates of atmospheric organosulfates R. Xu et al. 10.5194/acp-22-5685-2022
- Second-Order Kinetic Rate Coefficients for the Aqueous-Phase Hydroxyl Radical (OH) Oxidation of Isoprene-Derived Secondary Organic Aerosol Compounds at 298 K K. Abellar et al. 10.1021/acs.est.1c04606
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen 10.1039/D3CP00691C
- OH Radical Oxidation of Organosulfates in the Atmospheric Aqueous Phase D. Gweme & S. Styler 10.1021/acs.jpca.4c02877
- Seasonal Contribution of Isoprene-Derived Organosulfates to Total Water-Soluble Fine Particulate Organic Sulfur in the United States Y. Chen et al. 10.1021/acsearthspacechem.1c00102
- Heterogeneous Formation of Organonitrates (ON) and Nitroxy-Organosulfates (NOS) from Adsorbed α-Pinene-Derived Organosulfates (OS) on Mineral Surfaces E. Hettiarachchi & V. Grassian 10.1021/acsearthspacechem.2c00259
- Effect of Acidity on Ice Nucleation by Inorganic–Organic Mixed Droplets Z. Lei et al. 10.1021/acsearthspacechem.3c00242
- Gas-Particle Uptake and Hygroscopic Growth by Organosulfate Particles P. Ohno et al. 10.1021/acsearthspacechem.2c00195
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Morphology and Viscosity Changes after Reactive Uptake of Isoprene Epoxydiols in Submicrometer Phase Separated Particles with Secondary Organic Aerosol Formed from Different Volatile Organic Compounds Z. Lei et al. 10.1021/acsearthspacechem.1c00156
- Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMOtherm N. Hyttinen et al. 10.5194/acp-20-5679-2020
- Molecular Characteristics of Atmospheric Organosulfates During Summer and Winter Seasons in Two Cities of Southern and Northern China Y. Lin et al. 10.1029/2022JD036672
- Power of the Disulfide Bond: An Ideal Random Copolymerization of Biodegradable Redox-Responsive Hyperbranched Polyglycerols M. Cherri et al. 10.1021/acs.biomac.3c00863
- Atmospheric clusters to nanoparticles: Recent progress and challenges in closing the gap in chemical composition J. Smith et al. 10.1016/j.jaerosci.2020.105733
- Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm Z. Li et al. 10.5194/acp-24-11717-2024
- Unveiling a large fraction of hidden organosulfates in ambient organic aerosol J. Ma et al. 10.1038/s41467-025-59420-y
- Comparison of saturation vapor pressures of α-pinene + O3 oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- Formation of Inorganic Sulfate and Volatile Nonsulfated Products from Heterogeneous Hydroxyl Radical Oxidation of 2-Methyltetrol Sulfate Aerosols: Mechanisms and Atmospheric Implications R. Xu et al. 10.1021/acs.estlett.4c00451
- Lifetime of Triplet Photosensitizers in Aerosol Using Time-Resolved Photoelectric Activity E. Woods et al. 10.1021/acsearthspacechem.0c00141
- Machine Learning Model to Predict Saturation Vapor Pressures of Atmospheric Aerosol Constituents N. Hyttinen et al. 10.1021/acsestair.4c00113
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Beyond the formation: unveiling the atmospheric transformation of organosulfatesviaheterogeneous OH oxidation S. Ng & M. Chan 10.1039/D3CC03700B
- Anti-microbial activity of citronella (Cymbopogon citratus) essential oil separation by ultrasound assisted ohmic heating hydrodistillation X. Zhang et al. 10.1016/j.indcrop.2021.114299
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al. 10.1016/j.jaerosci.2020.105621
- Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E. Lumiaro et al. 10.5194/acp-21-13227-2021
29 citations as recorded by crossref.
- Second-Order Kinetic Rate Coefficients for the Aqueous-Phase Sulfate Radical (SO4•–) Oxidation of Some Atmospherically Relevant Organic Compounds L. Tran et al. 10.1021/acs.jpca.2c04964
- Inorganic Sulfur Species Formed upon Heterogeneous OH Oxidation of Organosulfates: A Case Study of Methyl Sulfate R. Xu et al. 10.1021/acsearthspacechem.0c00209
- Chemical transformation of α-pinene-derived organosulfate via heterogeneous OH oxidation: implications for sources and environmental fates of atmospheric organosulfates R. Xu et al. 10.5194/acp-22-5685-2022
- Second-Order Kinetic Rate Coefficients for the Aqueous-Phase Hydroxyl Radical (OH) Oxidation of Isoprene-Derived Secondary Organic Aerosol Compounds at 298 K K. Abellar et al. 10.1021/acs.est.1c04606
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen 10.1039/D3CP00691C
- OH Radical Oxidation of Organosulfates in the Atmospheric Aqueous Phase D. Gweme & S. Styler 10.1021/acs.jpca.4c02877
- Seasonal Contribution of Isoprene-Derived Organosulfates to Total Water-Soluble Fine Particulate Organic Sulfur in the United States Y. Chen et al. 10.1021/acsearthspacechem.1c00102
- Heterogeneous Formation of Organonitrates (ON) and Nitroxy-Organosulfates (NOS) from Adsorbed α-Pinene-Derived Organosulfates (OS) on Mineral Surfaces E. Hettiarachchi & V. Grassian 10.1021/acsearthspacechem.2c00259
- Effect of Acidity on Ice Nucleation by Inorganic–Organic Mixed Droplets Z. Lei et al. 10.1021/acsearthspacechem.3c00242
- Gas-Particle Uptake and Hygroscopic Growth by Organosulfate Particles P. Ohno et al. 10.1021/acsearthspacechem.2c00195
- Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm N. Hyttinen et al. 10.1021/acs.jpca.0c11328
- The effect of atmospherically relevant aminium salts on water uptake N. Hyttinen 10.5194/acp-23-13809-2023
- Morphology and Viscosity Changes after Reactive Uptake of Isoprene Epoxydiols in Submicrometer Phase Separated Particles with Secondary Organic Aerosol Formed from Different Volatile Organic Compounds Z. Lei et al. 10.1021/acsearthspacechem.1c00156
- Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMOtherm N. Hyttinen et al. 10.5194/acp-20-5679-2020
- Molecular Characteristics of Atmospheric Organosulfates During Summer and Winter Seasons in Two Cities of Southern and Northern China Y. Lin et al. 10.1029/2022JD036672
- Power of the Disulfide Bond: An Ideal Random Copolymerization of Biodegradable Redox-Responsive Hyperbranched Polyglycerols M. Cherri et al. 10.1021/acs.biomac.3c00863
- Atmospheric clusters to nanoparticles: Recent progress and challenges in closing the gap in chemical composition J. Smith et al. 10.1016/j.jaerosci.2020.105733
- Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm Z. Li et al. 10.5194/acp-24-11717-2024
- Unveiling a large fraction of hidden organosulfates in ambient organic aerosol J. Ma et al. 10.1038/s41467-025-59420-y
- Comparison of saturation vapor pressures of α-pinene + O3 oxidation products derived from COSMO-RS computations and thermal desorption experiments N. Hyttinen et al. 10.5194/acp-22-1195-2022
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- Formation of Inorganic Sulfate and Volatile Nonsulfated Products from Heterogeneous Hydroxyl Radical Oxidation of 2-Methyltetrol Sulfate Aerosols: Mechanisms and Atmospheric Implications R. Xu et al. 10.1021/acs.estlett.4c00451
- Lifetime of Triplet Photosensitizers in Aerosol Using Time-Resolved Photoelectric Activity E. Woods et al. 10.1021/acsearthspacechem.0c00141
- Machine Learning Model to Predict Saturation Vapor Pressures of Atmospheric Aerosol Constituents N. Hyttinen et al. 10.1021/acsestair.4c00113
- Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm N. Hyttinen & N. Prisle 10.1021/acs.jpca.0c04285
- Beyond the formation: unveiling the atmospheric transformation of organosulfatesviaheterogeneous OH oxidation S. Ng & M. Chan 10.1039/D3CC03700B
- Anti-microbial activity of citronella (Cymbopogon citratus) essential oil separation by ultrasound assisted ohmic heating hydrodistillation X. Zhang et al. 10.1016/j.indcrop.2021.114299
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al. 10.1016/j.jaerosci.2020.105621
- Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E. Lumiaro et al. 10.5194/acp-21-13227-2021
Latest update: 22 May 2025
Short summary
Organosulfates have been identified in atmospheric secondary organic aerosol (SOA). The thermodynamic properties of SOA constituents, such as organosulfates, affect the stability and atmospheric impact of the SOA. Here we present estimated solubility, activity, pKa, saturation vapor pressure and Henry's law solubility values for several atmospherically relevant monoterpene- and isoprene-derived organosulfate compounds. These properties can be used, for example, in aerosol process modeling.
Organosulfates have been identified in atmospheric secondary organic aerosol (SOA). The...
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