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].

Hydrogen peroxide

Formula: HOOH (g)

CAS RN: 7722-84-1

ATcT ID: 7722-84-1*0

SMILES: OO

InChI: InChI=1S/H2O2/c1-2/h1-2H

InChIKey: MHAJPDPJQMAIIY-UHFFFAOYSA-N

Hills Formula: H2O2

2D Image:

Aliases: Hydrogen peroxide; Dioxidane; Dihydrogen peroxide; Hydrogen dioxide; Dihydrogen dioxide; Albone; Oxydol; Perhydrol; Superoxol; HOOH; H2O2

Relative Molecular Mass: 34.01468 ± 0.00062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-129.421	-135.407	± 0.058	kJ/mol

3D Image of HOOH (g)

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Top contributors to the provenance of Δ_fH° of HOOH (g)

The 20 contributors listed below account only for 75.8% of the provenance of Δ_fH° of HOOH (g).
A total of 144 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
37.3	244.1	HOOH (g) → 2 OH (g)	Δ_rH°(0 K) = 17051.8 ± 3.4 cm-1	Luo 1992
15.8	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
4.5	2357.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
4.4	2359.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.8	240.3	HOOH (cr,l) → H2O (cr,l) + 1/2 O2 (g)	Δ_rH°(293.15 K) = -23.48 ± 0.03 (×2.181) kcal/mol	Roth 1930, est unc
1.3	240.4	HOOH (cr,l) → H2O (cr,l) + 1/2 O2 (g)	Δ_rH°(293.15 K) = -23.47 ± 0.02 (×3.83) kcal/mol	Matheson 1929, est unc
1.1	115.11	H2O (g) → O (g) + 2 H (g)	Δ_rH°(0 K) = 917.80 ± 0.15 kJ/mol	Thorpe 2021
1.0	157.1	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 104989 ± 5 (×2.327) cm-1	Wiedmann 1992, note unc
1.0	225.4	HOOH (g) → 2 H (g) + 2 O (g)	Δ_rH°(0 K) = 1054.84 ± 0.56 kJ/mol	Harding 2008
0.8	167.6	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1183 ± 0.0015 (×1.044) eV	Bodi 2014
0.7	152.1	OH (g) → O (g) + H (g)	Δ_rH°(0 K) = 35580 ± 15 cm-1	Sun 2020
0.7	1717.1	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.292 ± 0.119 kcal/mol	Vanderzee 1972c
0.7	240.1	HOOH (cr,l) → H2O (cr,l) + 1/2 O2 (g)	Δ_rH°(300.05 K) = -23.44 ± 0.02 (×5.301) kcal/mol	Giguere 1955
0.6	225.2	HOOH (g) → 2 H (g) + 2 O (g)	Δ_rH°(0 K) = 1055.04 ± 0.70 kJ/mol	Harding 2008
0.6	169.1	[OH]- (g) → O- (g) + H (g)	Δ_rH°(0 K) = 4.7796 ± 0.0010 (×2.044) eV	Martin 2001, est unc
0.6	2357.4	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.61 ± 0.21 kJ/mol	Dale 2002
0.5	225.3	HOOH (g) → 2 H (g) + 2 O (g)	Δ_rH°(0 K) = 1054.64 ± 0.74 kJ/mol	Harding 2008
0.5	225.1	HOOH (g) → 2 H (g) + 2 O (g)	Δ_rH°(0 K) = 1054.81 ± 0.75 kJ/mol	Tajti 2004, est unc
0.5	167.7	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1190 ± 0.002 eV	Bodi 2014
0.4	2252.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.242) kJ/mol	Thorpe 2021

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOOH (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
100.0	Hydrogen peroxide	HOOH (g, para)	-129.421	-135.407	± 0.058	kJ/mol	34.01468 ± 0.00062	7722-84-1*2
100.0	Hydrogen peroxide	HOOH (g, ortho)	-129.401	-135.407	± 0.058	kJ/mol	34.01468 ± 0.00062	7722-84-1*1
72.8	Hydroxyl	OH (g)	37.276	37.516	± 0.022	kJ/mol	17.00734 ± 0.00031	3352-57-6*0
72.8	Hydroxyde	[OH]- (g)	-139.065	-139.032	± 0.022	kJ/mol	17.00789 ± 0.00031	14280-30-9*0
72.8	Water	H2O (l)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
72.8	Water	H2O (l, eq.press.)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
72.8	Water	H2O (g, ortho)	-238.620	-241.807	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
72.8	Water	H2O (g, para)	-238.904	-241.807	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
72.8	Water	H2O (g)	-238.904	-241.807	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
72.8	Water	H2O (cr, l, eq.press.)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499

Most Influential reactions involving HOOH (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
1.000	232.1	HOOH (g, para) → HOOH (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Hougen 1984
0.916	244.1	HOOH (g) → 2 OH (g)	Δ_rH°(0 K) = 17051.8 ± 3.4 cm-1	Luo 1992
0.555	241.9	HOOH (cr,l) → HOOH (g)	Δ_rH°(298.15 K) = 51.925 ± 0.073 kJ/mol	Scatchard 1952, 3rd Law, apud Gurvich TPIS
0.420	226.4	HOOH (g) → [HOOH]+ (g, trans)	Δ_rH°(0 K) = 10.642 ± 0.008 eV	Schio 2016, Changala 2017
0.403	2088.6	HOONO (g, trans, perp) + H2O (g) → HONO (g, trans) + HOOH (g)	Δ_rH°(0 K) = 6.93 ± 0.15 kcal/mol	McGrath 2005
0.247	427.6	(HOO)2 (g, triplet) → HOOH (g) + O2 (g)	Δ_rH°(0 K) = -121.15 ± 1.0 kJ/mol	Sprague 2015, note unc2
0.245	1020.7	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.44 ± 0.30 kcal/mol	Karton 2009c
0.244	1889.1	NH2OH (g, trans) + H2O (g) → HOOH (g) + NH3 (g)	Δ_rH°(0 K) = 24.9 ± 0.2 kcal/mol	Feller 2003, est unc
0.244	1058.4	2 HOOCl (g) → HOOH (g) + ClOOCl (g)	Δ_rH°(0 K) = -0.35 ± 0.9 kcal/mol	Ruscic W1RO
0.198	1058.2	2 HOOCl (g) → HOOH (g) + ClOOCl (g)	Δ_rH°(0 K) = -0.55 ± 1.0 kcal/mol	Ruscic G4
0.188	418.6	HOOOOH (g, C1) → HOOH (g) + O2 (g)	Δ_rH°(0 K) = -96.25 ± 1.0 kJ/mol	Sprague 2015, note unc2
0.186	227.9	HOOH (g) → [HOOH]+ (g, trans)	Δ_rH°(0 K) = 10.638 ± 0.012 eV	Changala 2017, est unc
0.186	226.6	HOOH (g) → [HOOH]+ (g, trans)	Δ_rH°(0 K) = 10.638 ± 0.012 eV	Changala 2017, Litorja 1998a
0.163	1058.1	2 HOOCl (g) → HOOH (g) + ClOOCl (g)	Δ_rH°(0 K) = -0.72 ± 1.1 kcal/mol	Ruscic G3X
0.155	710.9	FOOF (g) + 2 OH (g) → HOOH (g) + 2 FO (g)	Δ_rH°(0 K) = -4.55 ± 0.25 kcal/mol	Karton 2009c
0.152	420.7	HOOOOH (g, C1) + HOOH (g) → 2 HOOOH (g, trans)	Δ_rH°(0 K) = -0.48 ± 2.0 kJ/mol	Klippenstein 2017
0.151	711.9	FOOF (g) + H2O (g) → HOOH (g) + FOF (g)	Δ_rH°(0 K) = 23.92 ± 0.25 kcal/mol	Karton 2009c
0.141	1019.7	ClOOCl (g) + H2O (g) → ClOCl (g) + HOOH (g)	Δ_rH°(0 K) = 13.27 ± 0.30 kcal/mol	Karton 2009c
0.139	420.6	HOOOOH (g, C1) + HOOH (g) → 2 HOOOH (g, trans)	Δ_rH°(0 K) = 0.08 ± 0.50 kcal/mol	Denis 2009, Denis 2009, est unc
0.138	4783.7	CH2OO (g) + H2O (g) → CH2O (g) + HOOH (g)	Δ_rH°(0 K) = -106.98 ± 1.5 kJ/mol	Klippenstein 2017

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.