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].

Perchloryl cation

Formula: [OCl(O)O]+ (g)

CAS RN: 23594-88-9

ATcT ID: 23594-88-9*0

SMILES: O=[Cl+](=O)[O]

InChI: InChI=1S/ClO3/c2-1(3)4/q+1

InChIKey: FZFDBCKHPKUNCG-UHFFFAOYSA-N

Hills Formula: Cl1O3+

2D Image:

Aliases: [OCl(O)O]+; Perchloryl cation; Perchloryl ion (1+); OCl(O)O+

Relative Molecular Mass: 83.4504 ± 0.0013

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1252.1	1246.4	± 2.5	kJ/mol

3D Image of [OCl(O)O]+ (g)

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Top contributors to the provenance of Δ_fH° of [OCl(O)O]+ (g)

The 6 contributors listed below account for 92.8% of the provenance of Δ_fH° of [OCl(O)O]+ (g).

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
36.1	968.4	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.957 ± 0.040 eV	Ruscic W1RO
14.8	970.4	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.08 ± 1.50 kcal/mol	Ruscic W1RO
13.0	970.2	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.49 ± 1.60 kcal/mol	Ruscic G4
11.2	970.1	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.72 ± 1.72 kcal/mol	Ruscic G3X
10.8	968.2	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.967 ± 0.073 eV	Ruscic G4
6.6	968.1	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.956 ± 0.093 eV	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [OCl(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
15.7	Perchloryl	OCl(O)O (g)	191.77	186.10	± 0.62	kJ/mol	83.4509 ± 0.0013	13932-10-0*0
9.7	Chlorine dioxide	OClO (g)	101.42	98.95	± 0.29	kJ/mol	67.4515 ± 0.0011	10049-04-4*0
7.6	Chlorite	[OClO]- (g)	-105.51	-107.68	± 0.37	kJ/mol	67.4520 ± 0.0011	14998-27-7*0
6.4	Perchloryloxy	OCl(O)(O)O (g)	248.4	240.8	± 1.8	kJ/mol	99.4503 ± 0.0015	12133-63-0*0
5.2	Chloryl ion	[OClO]+ (g)	1100.26	1097.60	± 0.53	kJ/mol	67.4510 ± 0.0011	25052-55-5*0
2.4	Chlorous acid	HOClO (g)	25.76	20.71	± 0.63	kJ/mol	68.4594 ± 0.0011	13898-47-0*0
2.2	Perchlorate	[OCl(O)(O)O]- (g)	-263.9	-272.8	± 2.1	kJ/mol	99.4508 ± 0.0015	14797-73-0*0
1.9	Chlorate	[OCl(O)O]- (g)	-208.2	-213.7	± 1.4	kJ/mol	83.4514 ± 0.0013	14866-68-3*0
1.8	1-Chloro ozone	ClOOO (g, cis vdW)	226.4	223.1	± 2.3	kJ/mol	83.4509 ± 0.0013	141801-66-3*101
1.8	Chlorine oxide peroxide	OClOO (g, vdW)	226.8	227.7	± 2.2	kJ/mol	83.4509 ± 0.0013	141801-67-4*100

Most Influential reactions involving [OCl(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
0.386	968.4	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.957 ± 0.040 eV	Ruscic W1RO
0.148	970.4	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.08 ± 1.50 kcal/mol	Ruscic W1RO
0.130	970.2	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.49 ± 1.60 kcal/mol	Ruscic G4
0.115	968.2	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.967 ± 0.073 eV	Ruscic G4
0.112	970.1	[OCl(O)O]+ (g) → Cl (g) + 3 O (g)	Δ_rH°(0 K) = -94.72 ± 1.72 kcal/mol	Ruscic G3X
0.071	968.1	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 10.956 ± 0.093 eV	Ruscic G3X
0.050	968.3	OCl(O)O (g) → [OCl(O)O]+ (g)	Δ_rH°(0 K) = 11.099 ± 0.099 (×1.114) 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.