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].

Chloro hypochlorite

Formula: ClOCl (g)

CAS RN: 7791-21-1

ATcT ID: 7791-21-1*0

SMILES: ClOCl

InChI: InChI=1S/Cl2O/c1-3-2

InChIKey: RCJVRSBWZCNNQT-UHFFFAOYSA-N

Hills Formula: Cl2O1

2D Image:

Aliases: ClOCl; Chloro hypochlorite; Dichlorine monoxide

Relative Molecular Mass: 86.9048 ± 0.0018

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
79.79	77.98	± 0.36	kJ/mol

3D Image of ClOCl (g)

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

The 20 contributors listed below account only for 80.0% of the provenance of Δ_fH° of ClOCl (g).
A total of 37 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
11.3	1009.8	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.88 ± 0.25 kcal/mol	Karton 2009c
10.6	1024.7	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.44 ± 0.30 kcal/mol	Karton 2009c
7.9	1002.8	ClOCl (g) → 2 Cl (g) + O (g)	Δ_rH°(0 K) = 96.93 ± 0.30 kcal/mol	Karton 2009c, Karton 2011
7.8	1010.8	ClOCl (g) → ClO (g) + Cl (g)	Δ_rH°(0 K) = 33.63 ± 0.30 kcal/mol	Karton 2009c
5.9	1024.6	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.43 ± 0.40 kcal/mol	Karton 2009c
4.4	1002.7	ClOCl (g) → 2 Cl (g) + O (g)	Δ_rH°(0 K) = 96.71 ± 0.40 kcal/mol	Karton 2009c, Karton 2011
4.4	1009.7	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.83 ± 0.40 kcal/mol	Karton 2009c
4.4	1010.7	ClOCl (g) → ClO (g) + Cl (g)	Δ_rH°(0 K) = 33.59 ± 0.40 kcal/mol	Karton 2009c
3.1	1021.7	ClOOCl (g) → 2 Cl (g) + 2 O (g)	Δ_rH°(0 K) = 142.65 ± 0.40 kcal/mol	Karton 2009c, Karton 2017
3.0	1026.11	ClOOCl (g) → 2 ClO (g)	Δ_rH°(0 K) = 16.41 ± 0.40 kcal/mol	Karton 2009c
2.8	1009.6	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.84 ± 0.50 kcal/mol	Karton 2009c
2.2	1002.6	ClOCl (g) → 2 Cl (g) + O (g)	Δ_rH°(0 K) = 96.70 ± 0.56 kcal/mol	Karton 2009c, Karton 2011
2.2	1010.6	ClOCl (g) → ClO (g) + Cl (g)	Δ_rH°(0 K) = 33.60 ± 0.56 kcal/mol	Karton 2009c
1.7	1024.5	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.21 ± 0.75 kcal/mol	Karton 2009c
1.5	1021.6	ClOOCl (g) → 2 Cl (g) + 2 O (g)	Δ_rH°(0 K) = 142.55 ± 0.56 kcal/mol	Karton 2009c
1.5	1026.10	ClOOCl (g) → 2 ClO (g)	Δ_rH°(0 K) = 16.35 ± 0.56 kcal/mol	Karton 2009c
1.3	1024.4	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 9.75 ± 0.85 kcal/mol	Ruscic W1RO
1.2	1009.5	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.83 ± 0.75 kcal/mol	Karton 2009c
0.9	1009.4	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.80 ± 0.85 kcal/mol	Ruscic W1RO
0.8	1008.1	ClOCl (g) → [ClO]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.353 ± 0.032 eV	Thorn 1996

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClOCl (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
55.7	mu-Oxodichlorine cation	[ClOCl]+ (g)	1130.44	1126.84	± 0.63	kJ/mol	86.9043 ± 0.0018	51174-96-0*0
53.4	Chlorooxy hypochlorite	ClOOCl (g)	134.57	131.34	± 0.56	kJ/mol	102.9042 ± 0.0019	12292-23-8*0
12.9	Chlorosyl chloride	ClClO (g)	134.5	133.2	± 1.4	kJ/mol	86.9048 ± 0.0018	86825-56-1*0
11.2	Peroxyhypochlorous acid	HOOCl (g)	3.97	-1.30	± 0.95	kJ/mol	68.4594 ± 0.0011	67952-07-2*0
10.9	Chlorine chlorite	ClOClO (g)	168.6	166.4	± 1.3	kJ/mol	102.9042 ± 0.0019	105206-44-8*0
10.9	Chlorine chlorite	ClOClO (g, gauche)	168.6	166.2	± 1.3	kJ/mol	102.9042 ± 0.0019	105206-44-8*3
10.4	Chlorosyl chloride cation	[ClClO]+ (g)	1132.6	1130.8	± 2.0	kJ/mol	86.9043 ± 0.0018	86825-56-10
10.0	mu-Oxodichlorate anion	[ClOCl]- (g)	-147.8	-147.7	± 2.5	kJ/mol	86.9053 ± 0.0018	365546-30-1*0
9.6	Chloryl chloride	ClCl(O)O (g)	126.1	122.1	± 1.7	kJ/mol	102.9042 ± 0.0019	117489-73-3*0
9.5	Oxochloronium	[ClO]+ (g)	1150.86	1150.70	± 0.66	kJ/mol	51.45155 ± 0.00095	12301-79-0*0

Most Influential reactions involving ClOCl (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
0.806	1003.1	ClOCl (g) → [ClOCl]+ (g)	Δ_rH°(0 K) = 10.887 ± 0.006 eV	Motte-Tollet 1998, Chau 2003, Wang 2000c, Mahapatra 2002
0.259	1004.4	[ClOCl]- (g) → ClOCl (g)	Δ_rH°(0 K) = 2.399 ± 0.050 eV	Ruscic W1RO
0.245	1024.7	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.44 ± 0.30 kcal/mol	Karton 2009c
0.174	1004.2	[ClOCl]- (g) → ClOCl (g)	Δ_rH°(0 K) = 2.299 ± 0.061 eV	Ruscic G4
0.156	1016.5	ClClO (g) → ClOCl (g)	Δ_rH°(0 K) = -12.90 ± 0.8 kcal/mol	Grant 2010, Matus 2008a
0.141	1023.7	ClOOCl (g) + H2O (g) → ClOCl (g) + HOOH (g)	Δ_rH°(0 K) = 13.27 ± 0.30 kcal/mol	Karton 2009c
0.138	1024.6	ClOOCl (g) + 2 HOCl (g) → HOOH (g) + 2 ClOCl (g)	Δ_rH°(0 K) = 10.43 ± 0.40 kcal/mol	Karton 2009c
0.114	1009.8	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.88 ± 0.25 kcal/mol	Karton 2009c
0.089	1004.1	[ClOCl]- (g) → ClOCl (g)	Δ_rH°(0 K) = 2.328 ± 0.085 eV	Ruscic G3X
0.079	1010.8	ClOCl (g) → ClO (g) + Cl (g)	Δ_rH°(0 K) = 33.63 ± 0.30 kcal/mol	Karton 2009c
0.079	1023.6	ClOOCl (g) + H2O (g) → ClOCl (g) + HOOH (g)	Δ_rH°(0 K) = 13.27 ± 0.40 kcal/mol	Karton 2009c
0.079	1002.8	ClOCl (g) → 2 Cl (g) + O (g)	Δ_rH°(0 K) = 96.93 ± 0.30 kcal/mol	Karton 2009c, Karton 2011
0.076	1004.3	[ClOCl]- (g) → ClOCl (g)	Δ_rH°(0 K) = 2.422 ± 0.092 eV	Ruscic CBS-n
0.073	1003.2	ClOCl (g) → [ClOCl]+ (g)	Δ_rH°(0 K) = 10.909 ± 0.016 (×1.242) eV	Thorn 1996
0.072	1003.3	ClOCl (g) → [ClOCl]+ (g)	Δ_rH°(0 K) = 10.88 ± 0.02 eV	Ruhl 1999
0.069	1016.4	ClClO (g) → ClOCl (g)	Δ_rH°(0 K) = -13.54 ± 1.2 kcal/mol	Ruscic W1RO
0.059	1016.2	ClClO (g) → ClOCl (g)	Δ_rH°(0 K) = -13.29 ± 1.3 kcal/mol	Ruscic G4
0.054	1008.1	ClOCl (g) → [ClO]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.353 ± 0.032 eV	Thorn 1996
0.051	1016.1	ClClO (g) → ClOCl (g)	Δ_rH°(0 K) = -13.24 ± 1.4 kcal/mol	Ruscic G3X
0.044	1009.7	ClOCl (g) + H2O (g) → 2 HOCl (g)	Δ_rH°(0 K) = 2.83 ± 0.40 kcal/mol	Karton 2009c

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.