Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Peroxynitric acid

Formula: HOON(O)O (g)

CAS RN: 26404-66-0

ATcT ID: 26404-66-0*0

SMILES: [N+](=O)([O-])OO

InChI: InChI=1S/HNO4/c2-1(3)5-4/h4H

InChIKey: UUZZMWZGAZGXSF-UHFFFAOYSA-N

Hills Formula: H1N1O4

2D Image:

Aliases: HOON(O)O; Peroxynitric acid; Hydroxy nitrate; HOONO2

Relative Molecular Mass: 79.0123 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-41.46	-51.77	± 0.32	kJ/mol

3D Image of HOON(O)O (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of HOON(O)O (g)

The 20 contributors listed below account only for 84.5% of the provenance of Δ_fH° of HOON(O)O (g).
A total of 34 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
69.9	2095.2	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(283 K) = 51.5 ± 0.3 kJ/mol	Zabel 1995, Kurylo 1987, 3rd Law, est unc
1.7	2094.1	1/2 H2 (g) + 1/2 N2 (g) + 2 O2 (g) → HOON(O)O (g)	Δ_rH°(0 K) = -41.3 ± 2.4 kJ/mol	Szakacs 2011
1.4	2095.5	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(340 K) = 10.1 ± 0.5 kcal/mol	Gierczak 2005, 3rd Law
0.9	277.4	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.85 ± 0.56 kJ/mol	Harding 2008
0.8	1469.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
0.8	1469.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
0.7	288.5	HOO (g) → H (g) + O2 (g)	Δ_rH°(0 K) = 48.02 ± 0.15 kcal/mol	Flowers 2004, est unc
0.7	275.8	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 166.00 ± 0.15 kcal/mol	Flowers 2004, est unc
0.7	290.1	OH (g) + O2 (g) → HOO (g) + O (g)	Δ_rH°(0 K) = 53.81 ± 0.15 kcal/mol	Flowers 2004, est unc
0.7	289.4	HOO (g) → OH (g) + O (g)	Δ_rH°(0 K) = 64.16 ± 0.15 kcal/mol	Flowers 2004, est unc
0.6	2097.5	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -3.95 ± 0.85 kcal/mol	Ruscic W1RO
0.6	2096.5	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 6.31 ± 0.9 kcal/mol	Ruscic W1RO
0.5	2097.4	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -4.17 ± 0.90 kcal/mol	Ruscic CBS-n
0.5	2097.2	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -2.94 ± 0.90 kcal/mol	Ruscic G4
0.5	1469.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.189) cm-1	Kley 1973, Miescher 1974, est unc
0.5	277.2	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 695.10 ± 0.70 kJ/mol	Harding 2008
0.5	278.1	HOO (g) → [HOO]+ (g)	Δ_rH°(0 K) = 11.352 ± 0.007 eV	Litorja 1998a
0.5	2097.1	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -2.86 ± 0.90 (×1.022) kcal/mol	Ruscic G3X
0.5	277.3	HOO (g) → H (g) + 2 O (g)	Δ_rH°(0 K) = 694.64 ± 0.74 kJ/mol	Harding 2008
0.5	2096.4	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 7.19 ± 1.0 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOON(O)O (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.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
39.8	Dioxidanyl	HOO (g)	15.06	12.16	± 0.14	kJ/mol	33.00674 ± 0.00060	3170-83-0*0
19.3	Nitrogen dioxide	ONO (g)	36.867	34.060	± 0.065	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
19.2	Nitric oxide	NO (g)	90.628	91.132	± 0.065	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
19.2	Nitrosyl ion	[NO]+ (g)	984.496	984.490	± 0.065	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
18.7	Dinitrogen tetraoxide	O2NNO2 (g)	20.17	10.88	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
18.6	Nitrosyl chloride	ClNO (g)	54.462	52.560	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
18.1	Dioxohydrazine	ONNO (g, cis)	172.91	171.15	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
18.1	Dioxohydrazine	ONNO (g)	172.91	171.15	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
17.3	Nitrogen sesquioxide	ONN(O)O (g)	90.74	86.17	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
16.2	Nitrous acid	HONO (g)	-72.985	-78.642	± 0.078	kJ/mol	47.01348 ± 0.00061	7782-77-6*0

Most Influential reactions involving HOON(O)O (g)

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
0.899	2095.2	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(283 K) = 51.5 ± 0.3 kJ/mol	Zabel 1995, Kurylo 1987, 3rd Law, est unc
0.018	2095.5	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(340 K) = 10.1 ± 0.5 kcal/mol	Gierczak 2005, 3rd Law
0.018	2097.5	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -3.95 ± 0.85 kcal/mol	Ruscic W1RO
0.017	2094.1	1/2 H2 (g) + 1/2 N2 (g) + 2 O2 (g) → HOON(O)O (g)	Δ_rH°(0 K) = -41.3 ± 2.4 kJ/mol	Szakacs 2011
0.016	2097.2	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -2.94 ± 0.90 kcal/mol	Ruscic G4
0.016	2097.4	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -4.17 ± 0.90 kcal/mol	Ruscic CBS-n
0.015	2097.1	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -2.86 ± 0.90 (×1.022) kcal/mol	Ruscic G3X
0.013	2097.3	HOON(O)O (g) + HONO (g, trans) → HON(O)O (g) + HOONO (g, cis, cis)	Δ_rH°(0 K) = -3.39 ± 1.00 kcal/mol	Ruscic CBS-n
0.008	2096.5	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 6.31 ± 0.9 kcal/mol	Ruscic W1RO
0.007	2096.2	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 6.79 ± 1.0 kcal/mol	Ruscic G4
0.007	2096.4	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 7.19 ± 1.0 kcal/mol	Ruscic CBS-n
0.005	2096.1	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 7.12 ± 1.1 kcal/mol	Ruscic G3X
0.004	2095.4	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rG°(298.15 K) = 11.7 ± 1.0 kcal/mol	Sander 1984, Graham 1978d, 3rd Law, est unc
0.004	2096.3	HOON(O)O (g) + H2O (g) → HON(O)O (g) + HOOH (g)	Δ_rH°(0 K) = 6.56 ± 1.3 kcal/mol	Ruscic CBS-n
0.002	2093.5	HOON(O)O (g) → H (g) + N (g) + 4 O (g)	Δ_rH°(0 K) = 409.54 ± 1.50 kcal/mol	Ruscic W1RO
0.002	2093.2	HOON(O)O (g) → H (g) + N (g) + 4 O (g)	Δ_rH°(0 K) = 410.90 ± 1.60 kcal/mol	Ruscic G4, Buendia-Atencio 2010
0.002	2095.10	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rH°(0 K) = 22.82 ± 1.50 kcal/mol	Ruscic W1RO
0.002	2095.1	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rH°(283 K) = 99.6 ± 6.3 kJ/mol	Zabel 1995, Kurylo 1987, 2nd Law, note unc2
0.001	2093.1	HOON(O)O (g) → H (g) + N (g) + 4 O (g)	Δ_rH°(0 K) = 411.30 ± 1.72 kcal/mol	Ruscic G3X
0.001	2095.7	HOON(O)O (g) → HOO (g) + ONO (g)	Δ_rH°(0 K) = 22.17 ± 1.60 kcal/mol	Ruscic G4

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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 [6] and Ruscic and Bross[7]).
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.