Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Chlorine oxide peroxide

Formula: OClOO (g, vdW)

CAS RN: 141801-67-4

ATcT ID: 141801-67-4*100

SMILES: O=ClO[O]

InChI: InChI=1S/ClO3/c2-1-4-3

InChIKey: DWNHDMSVZSXGTH-UHFFFAOYSA-N

Hills Formula: Cl1O3

2D Image:

Aliases: OClOO; Chlorine oxide peroxide

Relative Molecular Mass: 83.4509 ± 0.0013

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
226.8	227.7	± 2.2	kJ/mol

3D Image of OClOO (g, vdW)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of OClOO (g, vdW)

The 17 contributors listed below account for 90.5% of the provenance of Δ_fH° of OClOO (g, vdW).

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
17.3	979.2	OClOO (g, vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -8.38 ± 1.2 kcal/mol	Ruscic W1RO
11.9	974.4	OClOO (g, vdW) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 150.21 ± 1.50 kcal/mol	Ruscic W1RO
11.0	976.4	[OClOO]- (g, singlet) → OClOO (g, vdW)	Δ_rH°(0 K) = 2.676 ± 0.050 eV	Ruscic W1RO
9.7	979.1	OClOO (g, vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -7.83 ± 1.6 kcal/mol	Ruscic CBS-n
9.0	975.4	[OClOO]- (g, triplet) → OClOO (g, vdW)	Δ_rH°(0 K) = 3.538 ± 0.050 eV	Ruscic W1RO
8.1	989.2	ClOOO (g, cis vdW) → OClOO (g, vdW)	Δ_rH°(0 K) = 0.08 ± 1.2 kcal/mol	Ruscic W1RO
5.7	974.3	OClOO (g, vdW) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 150.40 ± 2.16 kcal/mol	Ruscic CBS-n
4.5	989.1	ClOOO (g, cis vdW) → OClOO (g, vdW)	Δ_rH°(0 K) = -0.19 ± 1.6 kcal/mol	Ruscic CBS-n
3.2	976.3	[OClOO]- (g, singlet) → OClOO (g, vdW)	Δ_rH°(0 K) = 2.729 ± 0.092 eV	Ruscic CBS-n
1.7	988.2	ClOOO (g, cis vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -8.30 ± 1.2 kcal/mol	Ruscic W1RO
1.5	975.3	[OClOO]- (g, triplet) → OClOO (g, vdW)	Δ_rH°(0 K) = 3.674 ± 0.092 (×1.325) eV	Ruscic CBS-n
1.3	983.4	ClOOO (g, cis vdW) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 150.29 ± 1.50 kcal/mol	Ruscic W1RO
1.1	977.4	[OClOO]- (g, triplet) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 231.80 ± 1.50 (×1.044) kcal/mol	Ruscic W1RO
1.1	977.2	[OClOO]- (g, triplet) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 233.89 ± 1.60 kcal/mol	Ruscic G4
0.9	977.1	[OClOO]- (g, triplet) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 233.32 ± 1.72 kcal/mol	Ruscic G3X
0.9	988.1	ClOOO (g, cis vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -8.02 ± 1.6 kcal/mol	Ruscic CBS-n
0.7	982.4	[OClOO]- (g, singlet) → [OCl(O)O]- (g)	Δ_rH°(0 K) = -42.61 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OClOO (g, vdW)

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
32.7	1-Chloro ozone	ClOOO (g, cis vdW)	226.4	223.1	± 2.3	kJ/mol	83.4509 ± 0.0013	141801-66-3*101
32.4	Peroxychlorite	[OClOO]- (g, singlet)	-34.5	-33.1	± 1.8	kJ/mol	83.4514 ± 0.0013	852472-63-0*2
31.2	Peroxychlorite	[OClOO]- (g, triplet)	-116.2	-114.8	± 2.3	kJ/mol	83.4514 ± 0.0013	852472-63-0*1
31.2	Peroxychlorite	[OClOO]- (g)	-116.2	-114.8	± 2.3	kJ/mol	83.4514 ± 0.0013	852472-63-0*0
23.1	1-Chloro ozone anion	[ClOOO]- (g, cis)	-66.9	-68.8	± 2.1	kJ/mol	83.4514 ± 0.0013	224299-15-4*1
23.0	1-Chloro ozone anion	[ClOOO]- (g, perp)	-109.0	-111.5	± 2.1	kJ/mol	83.4514 ± 0.0013	224299-15-4*3
11.6	Perchloryl	OCl(O)O (g)	191.77	186.10	± 0.62	kJ/mol	83.4509 ± 0.0013	13932-10-0*0
8.5	Chlorate	[OCl(O)O]- (g)	-208.2	-213.7	± 1.4	kJ/mol	83.4514 ± 0.0013	14866-68-3*0
7.3	Chlorine dioxide	OClO (g)	101.42	98.95	± 0.29	kJ/mol	67.4515 ± 0.0011	10049-04-4*0
5.9	Chlorite	[OClO]- (g)	-105.51	-107.68	± 0.37	kJ/mol	67.4520 ± 0.0011	14998-27-7*0

Most Influential reactions involving OClOO (g, vdW)

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
0.294	975.4	[OClOO]- (g, triplet) → OClOO (g, vdW)	Δ_rH°(0 K) = 3.538 ± 0.050 eV	Ruscic W1RO
0.258	989.2	ClOOO (g, cis vdW) → OClOO (g, vdW)	Δ_rH°(0 K) = 0.08 ± 1.2 kcal/mol	Ruscic W1RO
0.226	976.4	[OClOO]- (g, singlet) → OClOO (g, vdW)	Δ_rH°(0 K) = 2.676 ± 0.050 eV	Ruscic W1RO
0.188	979.2	OClOO (g, vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -8.38 ± 1.2 kcal/mol	Ruscic W1RO
0.145	989.1	ClOOO (g, cis vdW) → OClOO (g, vdW)	Δ_rH°(0 K) = -0.19 ± 1.6 kcal/mol	Ruscic CBS-n
0.119	974.4	OClOO (g, vdW) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 150.21 ± 1.50 kcal/mol	Ruscic W1RO
0.106	979.1	OClOO (g, vdW) → OCl(O)O (g)	Δ_rH°(0 K) = -7.83 ± 1.6 kcal/mol	Ruscic CBS-n
0.067	976.3	[OClOO]- (g, singlet) → OClOO (g, vdW)	Δ_rH°(0 K) = 2.729 ± 0.092 eV	Ruscic CBS-n
0.057	974.3	OClOO (g, vdW) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = 150.40 ± 2.16 kcal/mol	Ruscic CBS-n
0.049	975.3	[OClOO]- (g, triplet) → OClOO (g, vdW)	Δ_rH°(0 K) = 3.674 ± 0.092 (×1.325) eV	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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.