Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Dinitrogen pentoxide

Formula: O2NONO2 (cr,l)

CAS RN: 10102-03-1

ATcT ID: 10102-03-1*500

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:

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

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-41.12	± 0.38	kJ/mol

Top contributors to the provenance of Δ_fH° of O2NONO2 (cr,l)

The 20 contributors listed below account only for 88.9% of the provenance of Δ_fH° of O2NONO2 (cr,l).
A total of 22 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.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
35.7	1581.2	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.37 ± 0.06 kcal/mol	Russ 1913, apud JANAF 3
17.2	1984.1	ON(O)O (g) → O (g) + ONO (g)	Δ_rH°(0 K) = 17079 ± 15 cm-1	Johnston 1996, Davis 1993
10.9	1576.1	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 12.180 ± 0.076 kcal/mol	Osthoff 2007, note unc2
2.7	1425.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
2.7	1425.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
2.2	1581.6	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.12 ± 0.24 kcal/mol	Russ 1913, Daniels 1920, apud Gurvich TPIS
2.1	1578.6	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(294.8 K) = 12.23 ± 0.17 kcal/mol	Matsumoto 2006, 3rd Law
2.0	1579.1	O2NONO2 (g) → ONO (g) + NO (g) + O2 (g)	Δ_rG°(298.15 K) = 4.77 ± 0.30 kcal/mol	Ray 1957a, Daniels 1921, 3rd Law, apud Gurvich TPIS
1.6	1425.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.297) cm-1	Kley 1973, Miescher 1974, est unc
1.5	1576.2	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 12.22 ± 0.20 kcal/mol	Hjorth 1992, 3rd Law, note unc2
1.5	1578.8	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(295 K) = 12.25 ± 0.20 kcal/mol	Matsumoto 2006, 3rd Law
1.5	1578.9	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(293 K) = 12.49 ± 0.20 kcal/mol	Matsumoto 2006, 3rd Law
1.2	1581.3	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.04 ± 0.12 (×2.709) kcal/mol	Russ 1913, 2nd Law, note unc6
1.0	1578.10	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(295 K) = 12.19 ± 0.25 kcal/mol	Matsumoto 2006, 3rd Law
0.7	1577.7	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(295 K) = 12.02 ± 0.29 kcal/mol	Burrows 1985, 3rd Law, note unc5
0.7	1578.4	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 12.17 ± 0.30 kcal/mol	Tuazon 1984, note unc5
0.7	1577.5	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(297 K) = 12.17 ± 0.30 kcal/mol	Kircher 1984, 3rd Law, note unc5
0.7	1578.1	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(300 K) = 12.0 ± 0.3 kcal/mol	Perner 1985, note unc5
0.7	1578.2	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 12.3 ± 0.3 kcal/mol	Smith 1985, Viggiano 1981, note unc5
0.7	1578.3	O2NONO2 (g) → ONO (g) + ON(O)O (g)	Δ_rG°(298.15 K) = 11.9 ± 0.3 kcal/mol	Smith 1985, Connell 1979, note unc5

Top 10 species with enthalpies of formation correlated to the Δ_fH° of O2NONO2 (cr,l)

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.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
77.3	Dinitrogen pentoxide	O2NONO2 (g)	24.35	14.77	± 0.30	kJ/mol	108.0105 ± 0.0015	10102-03-1*0
53.1	Nitroxyl	ON(O)O (g)	79.40	74.14	± 0.19	kJ/mol	62.00494 ± 0.00090	12033-49-7*0
42.7	Nitrate	[ON(O)O]- (g)	-299.70	-306.25	± 0.22	kJ/mol	62.00549 ± 0.00090	14797-55-8*0
34.3	Nitrogen dioxide	ONO (g)	36.878	34.071	± 0.066	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
34.3	Nitric oxide	NO (g)	90.638	91.142	± 0.066	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
34.3	Nitrosyl ion	[NO]+ (g)	984.506	984.501	± 0.066	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
33.4	Dinitrogen tetraoxide	O2NNO2 (g)	20.19	10.90	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
33.2	Nitrosyl chloride	ClNO (g)	54.473	52.571	± 0.069	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
32.4	Dioxohydrazine	ONNO (g, cis)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
32.4	Dioxohydrazine	ONNO (g)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0

Most Influential reactions involving O2NONO2 (cr,l)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.896	1581.2	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.37 ± 0.06 kcal/mol	Russ 1913, apud JANAF 3
0.056	1581.6	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.12 ± 0.24 kcal/mol	Russ 1913, Daniels 1920, apud Gurvich TPIS
0.030	1581.3	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 13.04 ± 0.12 (×2.709) kcal/mol	Russ 1913, 2nd Law, note unc6
0.007	2015.1	O2NONO2 (cr,l) + H2O (cr,l) → 2 HON(O)O (aq)	Δ_rH°(298.15 K) = -20.2 ± 1.37 kcal/mol	Ogg 1947
0.006	1581.4	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 14.04 ± 0.12 (×5.781) kcal/mol	Daniels 1920, est unc
0.005	1581.1	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 14.104 ± 0.075 (×9.935) kcal/mol	McDaniel 1988
0.002	1581.5	O2NONO2 (cr,l) → O2NONO2 (g)	Δ_rH°(298.15 K) = 14.51 ± 0.12 (×9.722) kcal/mol	Daniels 1920, 2nd Law, note unc6
0.001	1993.1	O2NONO2 (cr,l) + H2O (cr,l) → 2 HON(O)O (aq, 1000 H2O)	Δ_rH°(298.15 K) = -17.74 ± 0.61 (×4.458) kcal/mol	McDaniel 1988

References

1		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]
2		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 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [8,9]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

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/.

Acknowledgement

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.