Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].
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Dinitrogen pentoxide |
Formula: O2NONO2 (g) |
CAS RN: 10102-03-1 |
ATcT ID: 10102-03-1*0 |
SMILES: O=[N+]([O-])O[N+](=O)[O-] |
InChI: InChI=1S/N2O5/c3-1(4)7-2(5)6 |
InChIKey: ZWWCURLKEXEFQT-UHFFFAOYSA-N |
Hills Formula: N2O5 |
2D Image: |
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Aliases: O2NONO2; Dinitrogen pentoxide; 1,3-Dioxodiazoxane 1,3-dioxide; 1,3-Dioxodiazoxane-1,3-dioxide; Nitril nitrate; mu-oxido-bis(dioxidonitrogen)dinitrooxidane; N2O5 |
Relative Molecular Mass: 108.0105 ± 0.0015 |
ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units |
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24.32 | 14.74 | ± 0.29 | kJ/mol |
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3D Image of O2NONO2 (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of O2NONO2 (g)The 20 contributors listed below account only for 86.6% of the provenance of ΔfH° of O2NONO2 (g). A total of 26 contributors would be needed to account for 90% of the provenance.
Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 29.0 | 2047.1 | ON(O)O (g) → O (g) + ONO (g)  | ΔrH°(0 K) = 17079 ± 15 cm-1 | Johnston 1996, Davis 1993 | 18.5 | 1636.1 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.180 ± 0.076 kcal/mol | Osthoff 2007, note unc2 | 4.2 | 1483.1 | NO (g) → N (g) + O (g)  | ΔrH°(0 K) = 52400 ± 10 cm-1 | Callear 1970 | 4.2 | 1483.2 | NO (g) → N (g) + O (g)  | ΔrH°(0 K) = 52400 ± 10 cm-1 | Dingle 1975 | 3.7 | 1638.6 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(294.8 K) = 12.23 ± 0.17 kcal/mol | Matsumoto 2006, 3rd Law | 3.4 | 1639.1 | O2NONO2 (g) → ONO (g) + NO (g) + O2 (g)  | ΔrG°(298.15 K) = 4.77 ± 0.30 kcal/mol | Ray 1957a, Daniels 1921, 3rd Law, apud Gurvich TPIS | 3.1 | 1483.4 | NO (g) → N (g) + O (g)  | ΔrH°(0 K) = 52408 ± 10 (×1.164) cm-1 | Kley 1973, Miescher 1974, est unc | 2.6 | 1636.2 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.22 ± 0.20 kcal/mol | Hjorth 1992, 3rd Law, note unc2 | 2.6 | 1638.8 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.25 ± 0.20 kcal/mol | Matsumoto 2006, 3rd Law | 2.6 | 1638.9 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(293 K) = 12.49 ± 0.20 kcal/mol | Matsumoto 2006, 3rd Law | 1.7 | 1638.10 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.19 ± 0.25 kcal/mol | Matsumoto 2006, 3rd Law | 1.2 | 1637.7 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.02 ± 0.29 kcal/mol | Burrows 1985, 3rd Law, note unc5 | 1.1 | 1638.4 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.17 ± 0.30 kcal/mol | Tuazon 1984, note unc5 | 1.1 | 1637.5 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(297 K) = 12.17 ± 0.30 kcal/mol | Kircher 1984, 3rd Law, note unc5 | 1.1 | 1638.1 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(300 K) = 12.0 ± 0.3 kcal/mol | Perner 1985, note unc5 | 1.1 | 1638.2 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.3 ± 0.3 kcal/mol | Smith 1985, Viggiano 1981, note unc5 | 1.1 | 1638.3 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 11.9 ± 0.3 kcal/mol | Smith 1985, Connell 1979, note unc5 | 1.1 | 1637.3 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(313.5 K) = 11.37 ± 0.31 kcal/mol | Graham 1978, Graham 1975, 3rd Law, note unc5 | 1.1 | 2049.2 | [ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)  | ΔrH°(391 K) = -1.03 ± 0.21 kcal/mol | Davidson 1977, 2nd Law | 1.0 | 1637.9 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(320 K) = 11.59 ± 0.32 kcal/mol | Cantrell 1988, 3rd Law, note unc5 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of O2NONO2 (g) |
Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances. The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 77.1 | Dinitrogen pentoxide | O2NONO2 (cr,l) | | | -41.15 | ± 0.38 | kJ/mol | 108.0105 ± 0.0015 | 10102-03-1*500 | 68.4 | Nitroxyl | ON(O)O (g) | | 79.38 | 74.12 | ± 0.19 | kJ/mol | 62.00494 ± 0.00090 | 12033-49-7*0 | 54.9 | Nitrate | [ON(O)O]- (g) | | -299.73 | -306.28 | ± 0.22 | kJ/mol | 62.00549 ± 0.00090 | 14797-55-8*0 | 43.2 | Nitrogen dioxide | ONO (g) | | 36.866 | 34.059 | ± 0.064 | kJ/mol | 46.00554 ± 0.00060 | 10102-44-0*0 | 43.2 | Nitric oxide | NO (g) | | 90.627 | 91.131 | ± 0.064 | kJ/mol | 30.00614 ± 0.00031 | 10102-43-9*0 | 43.1 | Nitrosyl ion | [NO]+ (g) | | 984.494 | 984.489 | ± 0.064 | kJ/mol | 30.00559 ± 0.00031 | 14452-93-8*0 | 42.0 | Dinitrogen tetraoxide | O2NNO2 (g) | | 20.17 | 10.88 | ± 0.14 | kJ/mol | 92.0111 ± 0.0012 | 10544-72-6*0 | 41.7 | Nitrosyl chloride | ClNO (g) | | 54.461 | 52.559 | ± 0.067 | kJ/mol | 65.45884 ± 0.00095 | 2696-92-6*0 | 40.7 | Dioxohydrazine | ONNO (g, cis) | | 172.91 | 171.14 | ± 0.14 | kJ/mol | 60.01228 ± 0.00062 | 16824-89-8*2 | 40.7 | Dioxohydrazine | ONNO (g) | | 172.91 | 171.14 | ± 0.14 | kJ/mol | 60.01228 ± 0.00062 | 16824-89-8*0 |
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Most Influential reactions involving O2NONO2 (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.896 | 1641.2 | O2NONO2 (cr,l) → O2NONO2 (g)  | ΔrH°(298.15 K) = 13.37 ± 0.06 kcal/mol | Russ 1913, apud JANAF 3 | 0.402 | 1636.1 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.180 ± 0.076 kcal/mol | Osthoff 2007, note unc2 | 0.080 | 1638.6 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(294.8 K) = 12.23 ± 0.17 kcal/mol | Matsumoto 2006, 3rd Law | 0.058 | 1638.8 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.25 ± 0.20 kcal/mol | Matsumoto 2006, 3rd Law | 0.058 | 1636.2 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.22 ± 0.20 kcal/mol | Hjorth 1992, 3rd Law, note unc2 | 0.058 | 1638.9 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(293 K) = 12.49 ± 0.20 kcal/mol | Matsumoto 2006, 3rd Law | 0.056 | 1641.6 | O2NONO2 (cr,l) → O2NONO2 (g)  | ΔrH°(298.15 K) = 13.12 ± 0.24 kcal/mol | Russ 1913, Daniels 1920, apud Gurvich TPIS | 0.043 | 1639.1 | O2NONO2 (g) → ONO (g) + NO (g) + O2 (g)  | ΔrG°(298.15 K) = 4.77 ± 0.30 kcal/mol | Ray 1957a, Daniels 1921, 3rd Law, apud Gurvich TPIS | 0.037 | 1638.10 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.19 ± 0.25 kcal/mol | Matsumoto 2006, 3rd Law | 0.030 | 1641.3 | O2NONO2 (cr,l) → O2NONO2 (g)  | ΔrH°(298.15 K) = 13.04 ± 0.12 (×2.709) kcal/mol | Russ 1913, 2nd Law, note unc6 | 0.027 | 1637.7 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295 K) = 12.02 ± 0.29 kcal/mol | Burrows 1985, 3rd Law, note unc5 | 0.025 | 1637.5 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(297 K) = 12.17 ± 0.30 kcal/mol | Kircher 1984, 3rd Law, note unc5 | 0.025 | 1638.4 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.17 ± 0.30 kcal/mol | Tuazon 1984, note unc5 | 0.025 | 1638.3 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 11.9 ± 0.3 kcal/mol | Smith 1985, Connell 1979, note unc5 | 0.025 | 1638.2 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(298.15 K) = 12.3 ± 0.3 kcal/mol | Smith 1985, Viggiano 1981, note unc5 | 0.025 | 1638.1 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(300 K) = 12.0 ± 0.3 kcal/mol | Perner 1985, note unc5 | 0.024 | 1637.3 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(313.5 K) = 11.37 ± 0.31 kcal/mol | Graham 1978, Graham 1975, 3rd Law, note unc5 | 0.022 | 1637.9 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(320 K) = 11.59 ± 0.32 kcal/mol | Cantrell 1988, 3rd Law, note unc5 | 0.011 | 1640.6 | O2NONO2 (g) + H2O (g) → 2 HON(O)O (g)  | ΔrH°(0 K) = -8.68 ± 0.9 kcal/mol | Ruscic W1RO | 0.011 | 1638.7 | O2NONO2 (g) → ONO (g) + ON(O)O (g)  | ΔrG°(295.6 K) = 12.69 ± 0.17 (×2.65) kcal/mol | Matsumoto 2006, 3rd Law |
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References
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1
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B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner,
Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited.
J. Phys. Chem. A 108, 9979-9997 (2004)
[DOI: 10.1021/jp047912y]
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2
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B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner,
Active Thermochemical Tables: Thermochemistry for the 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005)
[DOI: 10.1088/1742-6596/16/1/078]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov |
4
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T. L. Nguyen et al, ongoing studies (2024)
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5
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B. Ruscic,
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables.
Int. J. Quantum Chem. 114, 1097-1101 (2014)
[DOI: 10.1002/qua.24605]
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6
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B. Ruscic and D. H. Bross,
Thermochemistry
Computer Aided Chem. Eng. 45, 3-114 (2019)
[DOI: 10.1016/B978-0-444-64087-1.00001-2]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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Website Functionality Credits
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The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
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Acknowledgement
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This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.
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