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].

3-Dioxiranone

Formula: OC(OO) (g)

CAS RN: 94660-13-6

ATcT ID: 94660-13-6*0

SMILES: O=C1OO1

InChI: InChI=1S/CO3/c2-1-3-4-1

InChIKey: NPDDCAZCWJWIBW-UHFFFAOYSA-N

Hills Formula: C1O3

2D Image:

Aliases: OC(OO); 3-Dioxiranone; Dioxiranone; Carbon peroxide oxide; cyc-Carbon trioxide; Cyclic carbon trioxide

Relative Molecular Mass: 60.0089 ± 0.0012

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-159.9	-162.7	± 1.5	kJ/mol

Top contributors to the provenance of Δ_fH° of OC(OO) (g)

The 20 contributors listed below account only for 74.0% of the provenance of Δ_fH° of OC(OO) (g).
A total of 40 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
22.2	3207.8	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 15.21 ± 3.0 kJ/mol	Klippenstein 2017
8.3	3198.1	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.06 ± 0.03 eV	Hrovat 2016
5.0	3207.5	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 2.44 ± 1.50 kcal/mol	Ruscic W1RO
4.4	3207.2	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 3.28 ± 1.60 kcal/mol	Ruscic G4
4.4	3207.4	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 3.85 ± 1.60 kcal/mol	Ruscic CBS-n
3.8	3207.1	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 2.96 ± 1.72 kcal/mol	Ruscic G3X
3.0	3198.7	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.043 ± 0.050 eV	Ruscic W1RO
2.4	3207.3	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 3.88 ± 2.16 kcal/mol	Ruscic CBS-n
2.3	3212.6	[OOO]- (g) + CO2 (g) → [OC(O)O]- (g) + O2 (g)	Δ_rH°(0 K) = -23.79 ± 0.9 kcal/mol	Ruscic W1RO
2.0	3198.4	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.053 ± 0.061 eV	Ruscic G4
1.9	3209.5	HOC(O)O (g) → OC(OO) (g) + H (g)	Δ_rH°(0 K) = 98.72 ± 1.50 kcal/mol	Ruscic W1RO
1.8	3207.6	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 3.4 ± 6 (×1.719) kJ/mol	Mebel 2004, Bennett 2004, est unc
1.8	3212.3	[OOO]- (g) + CO2 (g) → [OC(O)O]- (g) + O2 (g)	Δ_rH°(0 K) = -23.49 ± 1.0 kcal/mol	Ruscic G4
1.6	3209.4	HOC(O)O (g) → OC(OO) (g) + H (g)	Δ_rH°(0 K) = 98.30 ± 1.60 kcal/mol	Ruscic CBS-n
1.6	3209.2	HOC(O)O (g) → OC(OO) (g) + H (g)	Δ_rH°(0 K) = 99.54 ± 1.60 kcal/mol	Ruscic G4
1.5	3212.2	[OOO]- (g) + CO2 (g) → [OC(O)O]- (g) + O2 (g)	Δ_rH°(0 K) = -23.54 ± 1.1 kcal/mol	Ruscic G3X
1.4	3209.1	HOC(O)O (g) → OC(OO) (g) + H (g)	Δ_rH°(0 K) = 98.95 ± 1.72 kcal/mol	Ruscic G3X
1.4	3211.1	[OC(O)O]- (g) → CO2 (g) + O- (g)	Δ_rH°(298.15 K) = 2.79 ± 0.05 eV	Bopp 2006
1.2	3207.7	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 4.1 ± 3 kcal/mol	Liu 2009a, est unc
1.1	3161.1	[HOC(O)O]- (g) → HOC(O)O (g)	Δ_rH°(0 K) = 3.680 ± 0.015 (×2.709) eV	Wang 2011b

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OC(OO) (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
60.6	Carbonylbis(oxy)	OC(O)O (g)	-144.7	-145.7	± 2.4	kJ/mol	60.0089 ± 0.0012	16518-45-9*0
59.1	Hydroxyoxomethoxy	HOC(O)O (g)	-360.36	-366.44	± 0.93	kJ/mol	61.0168 ± 0.0012	38330-85-7*0
43.9	Carbonylbis(oxy) anion	[OC(O)O]- (g)	-550.4	-552.4	± 1.4	kJ/mol	60.0094 ± 0.0012	16518-46-0*0
24.9	Oxooxoniumylmethoxy	[OC(O)O]+ (g)	1178.0	1177.3	± 5.7	kJ/mol	60.0084 ± 0.0012	952586-28-6*0
13.2	Carbonate	[OC(O)O]-2 (g)	-225.3	-228.5	± 2.5	kJ/mol	60.0100 ± 0.0012	3812-32-6*0
9.0	Hydrogen carbonate	[HOC(O)O]- (g)	-719.3	-725.7	± 1.5	kJ/mol	61.0174 ± 0.0012	71-52-3*0
6.8	Peroxyformyl	HC(O)OO (g, syn)	-100.42	-105.73	± 0.67	kJ/mol	61.0168 ± 0.0012	56240-83-6*1
6.8	Peroxyformyl	HC(O)OO (g)	-100.42	-105.53	± 0.67	kJ/mol	61.0168 ± 0.0012	56240-83-6*0
6.5	Hydroperoxycarbonyl	HOOCO (g)	-73.25	-77.11	± 0.97	kJ/mol	61.0168 ± 0.0012	153751-35-0*0
5.1	Peroxyformate	[HC(O)OO]- (g, syn)	-340.95	-346.40	± 0.80	kJ/mol	61.0174 ± 0.0012	104960-05-6*1

Most Influential reactions involving OC(OO) (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
0.605	3197.2	OC(OO) (g) → [OC(O)O]+ (g)	Δ_rH°(0 K) = 13.858 ± 0.073 eV	Ruscic G4
0.381	3205.14	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 14.57 ± 3.0 kJ/mol	Klippenstein 2017
0.329	3197.3	OC(OO) (g) → [OC(O)O]+ (g)	Δ_rH°(0 K) = 13.926 ± 0.099 eV	Ruscic CBS-n
0.250	3198.1	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.06 ± 0.03 eV	Hrovat 2016
0.236	3210.6	C(O)(OH)2 (g) + OC(OO) (g) → 2 HOC(O)O (g)	Δ_rH°(0 K) = 41.23 ± 3.0 kJ/mol	Klippenstein 2017
0.222	3207.8	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 15.21 ± 3.0 kJ/mol	Klippenstein 2017
0.195	3205.3	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 1430 ± 350 cm-1	Ruscic CBS-n
0.150	3210.1	C(O)(OH)2 (g) + OC(OO) (g) → 2 HOC(O)O (g)	Δ_rH°(0 K) = 10.12 ± 0.90 kcal/mol	Ruscic G3X
0.121	3210.3	C(O)(OH)2 (g) + OC(OO) (g) → 2 HOC(O)O (g)	Δ_rH°(0 K) = 9.02 ± 1.0 kcal/mol	Ruscic CBS-n
0.106	3210.2	C(O)(OH)2 (g) + OC(OO) (g) → 2 HOC(O)O (g)	Δ_rH°(0 K) = 8.86 ± 0.90 (×1.189) kcal/mol	Ruscic G4
0.090	3198.7	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.043 ± 0.050 eV	Ruscic W1RO
0.084	3205.2	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 745 ± 310 (×1.719) cm-1	Ruscic G4
0.066	3205.4	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 1876 ± 300 (×2) cm-1	Ruscic W1RO
0.065	3197.1	OC(OO) (g) → [OC(O)O]+ (g)	Δ_rH°(0 K) = 13.647 ± 0.093 (×2.378) eV	Ruscic G3X
0.063	3205.1	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 667 ± 315 (×1.957) cm-1	Ruscic G3X
0.060	3198.4	[OC(O)O]- (g) → OC(OO) (g)	Δ_rH°(0 K) = 4.053 ± 0.061 eV	Ruscic G4
0.057	3205.13	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 0.19 ± 0.08 eV	Liu 2009a, est unc
0.055	3205.12	OC(OO) (g) → OC(O)O (g)	Δ_rH°(0 K) = 0.24 ± 0.08 (×1.022) eV	Liu 2009a, est unc
0.050	3207.5	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 2.44 ± 1.50 kcal/mol	Ruscic W1RO
0.044	3207.4	OC(OO) (g) → CO2 (g) + O (g, triplet)	Δ_rH°(0 K) = 3.85 ± 1.60 kcal/mol	Ruscic CBS-n

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
5		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]
6		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 [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.

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.