Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Chlorooxidanyl

Formula: ClO (g)

CAS RN: 14989-30-1

ATcT ID: 14989-30-1*0

SMILES: Cl=O

InChI: InChI=1S/ClO/c1-2

InChIKey: NHYCGSASNAIGLD-UHFFFAOYSA-N

Hills Formula: Cl1O1

2D Image:

Aliases: ClO; Chlorine monoxide; Chlorooxidanyl; Chloroxyl radical; Chloroxyl; Oxido-lambda3-chloranyl; Chlorine monoxide radical; Oxygen chloride radical; Oxygen chloride; Chlorine oxide; Chlorosyl radical; Chlorosyl; Chlorooxy radical; Chlorooxy; Oxygen monochloride; Hypochlorite radical; OCl

Relative Molecular Mass: 51.45210 ± 0.00095

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
101.124	101.716	± 0.035	kJ/mol

3D Image of ClO (g)

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

The 1 contributors listed below account for 92.2% of the provenance of Δ_fH° of ClO (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
92.2	896.1	ClO (g) → Cl (g) + O (g)	Δ_rH°(0 K) = 22182.3 ± 3 cm-1	Coxon 1976, note ClO, note ClOa

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ClO (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
27.0	Hypochlorite	[ClO]- (g)	-118.60	-118.33	± 0.13	kJ/mol	51.45265 ± 0.00095	14380-61-1*0
8.2	Chlorine dioxide	OClO (g)	101.41	98.94	± 0.29	kJ/mol	67.4515 ± 0.0011	10049-04-4*0
6.4	Chlorite	[OClO]- (g)	-105.51	-107.69	± 0.37	kJ/mol	67.4520 ± 0.0011	14998-27-7*0
5.9	Oxygen atom	O (g)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*0
5.9	Oxygen atom	O (g, triplet)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*1
5.9	Oxygen atom	O (g, singlet)	436.665	438.523	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*2
5.9	Oxygen atom anion	O- (g)	105.868	108.097	± 0.0021	kJ/mol	15.99995 ± 0.00030	14337-01-0*0
5.9	Fluorooxidanyl	FO (g)	110.28	110.90	± 0.14	kJ/mol	34.99780 ± 0.00030	12061-70-0*0
5.5	Oxygen atom cation	O+ (g)	1560.786	1562.643	± 0.0021	kJ/mol	15.99885 ± 0.00030	14581-93-2*0
5.2	Chlorooxy hypochlorite	ClOOCl (g)	134.58	131.34	± 0.56	kJ/mol	102.9042 ± 0.0019	12292-23-8*0

Most Influential reactions involving ClO (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
0.927	896.1	ClO (g) → Cl (g) + O (g)	Δ_rH°(0 K) = 22182.3 ± 3 cm-1	Coxon 1976, note ClO, note ClOa
0.921	900.1	[ClO]- (g) → ClO (g)	Δ_rH°(0 K) = 2.2775 ± 0.0013 eV	Distelrath 2000
0.466	899.2	ClO (g) → [ClO]+ (g)	Δ_rH°(0 K) = 10.88 ± 0.01 eV	Bulgin 1979
0.385	934.7	OCl(O)O (g) + ClO (g) → 2 OClO (g)	Δ_rH°(0 K) = -21.42 ± 0.20 kcal/mol	Karton 2009c
0.240	1028.7	HOClO (g) + ClO (g) → HOCl (g) + OClO (g)	Δ_rH°(0 K) = -23.75 ± 0.30 kcal/mol	Karton 2009c
0.198	1034.4	HCl(O)O (g) + ClO (g) → HClO (g) + OClO (g)	Δ_rH°(0 K) = -12.86 ± 0.85 kcal/mol	Ruscic W1RO
0.188	915.1	OClO (g) + Br (g) → BrO (g) + ClO (g)	Δ_rG°(298.15 K) = 6.80 ± 0.86 kJ/mol	Clyne 1977, 3rd Law
0.182	899.1	ClO (g) → [ClO]+ (g)	Δ_rH°(0 K) = 10.885 ± 0.016 eV	Thorn 1996
0.177	1034.2	HCl(O)O (g) + ClO (g) → HClO (g) + OClO (g)	Δ_rH°(0 K) = -13.09 ± 0.90 kcal/mol	Ruscic G4
0.177	1034.1	HCl(O)O (g) + ClO (g) → HClO (g) + OClO (g)	Δ_rH°(0 K) = -13.20 ± 0.90 kcal/mol	Ruscic G3X
0.171	934.6	OCl(O)O (g) + ClO (g) → 2 OClO (g)	Δ_rH°(0 K) = -21.50 ± 0.3 kcal/mol	Karton 2009c
0.143	1034.3	HCl(O)O (g) + ClO (g) → HClO (g) + OClO (g)	Δ_rH°(0 K) = -14.11 ± 1.0 kcal/mol	Ruscic CBS-n
0.143	913.1	OClO (g) → ClO (g) + O (g)	Δ_rH°(0 K) = 247.3 ± 0.5 (×1.509) kJ/mol	Delmdahl 2001
0.135	1028.6	HOClO (g) + ClO (g) → HOCl (g) + OClO (g)	Δ_rH°(0 K) = -23.68 ± 0.40 kcal/mol	Karton 2009c
0.116	913.2	OClO (g) → ClO (g) + O (g)	Δ_rH°(0 K) = 59.0 ± 0.2 kcal/mol	Davis 1996
0.109	984.11	ClOOCl (g) → 2 ClO (g)	Δ_rH°(0 K) = 16.41 ± 0.40 kcal/mol	Karton 2009c
0.105	1328.3	IO (g) + Cl (g) → ClO (g) + I (g)	Δ_rH°(0 K) = -9.14 ± 0.6 kcal/mol	Peterson 2006
0.104	903.7	ClO (g) + F (g) → FO (g) + Cl (g)	Δ_rH°(0 K) = 12.23 ± 0.10 kcal/mol	Karton 2009c
0.099	975.5	ClClO (g) → Cl (g) + ClO (g)	Δ_rH°(0 K) = 21.14 ± 1.00 kcal/mol	Grant 2010, Matus 2008a
0.096	989.5	ClOClO (g, gauche) → 2 ClO (g)	Δ_rH°(0 K) = 8.52 ± 1.00 kcal/mol	Grant 2010, Matus 2008a

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.