Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Hypochlorite

Formula: [ClO]- (g)

CAS RN: 14380-61-1

ATcT ID: 14380-61-1*0

SMILES: [Cl-]=O

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

InChIKey: WQYVRQLZKVEZGA-UHFFFAOYSA-N

Hills Formula: Cl1O1-

2D Image:

Aliases: Hypochlorite; Hypochlorite ion; Hypochlorite anion; Hypochlorite ion (1-); Oxygen choride anion; Oxygen choride ion (1-); Oxygen monochoride anion; Oxygen monochoride ion (1-); Chlorine monoxide anion; Chlorine monoxide ion (1-); [ClO]-; ClO-; [OCl]-; OCl-

Relative Molecular Mass: 51.45265 ± 0.00095

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-118.60	-118.33	± 0.13	kJ/mol

3D Image of [ClO]- (g)

spin ON spin OFF

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

The 2 contributors listed below account for 91.7% 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
84.9	938.1	[ClO]- (g) → ClO (g)	Δ_rH°(0 K) = 2.2775 ± 0.0013 eV	Distelrath 2000
6.7	934.1	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	Chlorooxidanyl	ClO (g)	101.124	101.716	± 0.035	kJ/mol	51.45210 ± 0.00095	14989-30-1*0
2.9	Hypofluorite	[FO]- (g)	-108.84	-108.67	± 0.48	kJ/mol	34.99835 ± 0.00030	12763-66-5*0
2.3	Chlorine dioxide	OClO (g)	101.42	98.95	± 0.29	kJ/mol	67.4515 ± 0.0011	10049-04-4*0
2.1	Hypoiodite	[IO]- (g)	-102.38	-104.19	± 0.88	kJ/mol	142.90442 ± 0.00030	15065-65-3*0
1.9	Fluorooxidanyl	FO (g)	110.28	110.90	± 0.14	kJ/mol	34.99780 ± 0.00030	12061-70-0*0
1.7	Chlorite	[OClO]- (g)	-105.51	-107.68	± 0.37	kJ/mol	67.4520 ± 0.0011	14998-27-7*0
1.7	Iodooxidanyl	IO (g)	127.05	125.12	± 0.82	kJ/mol	142.90387 ± 0.00030	14696-98-1*0
1.6	Oxygen atom	O (g)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*0
1.6	Oxygen atom	O (g, triplet)	246.844	249.229	± 0.0021	kJ/mol	15.99940 ± 0.00030	17778-80-2*1
1.6	Oxygen atom anion	O- (g)	105.868	108.096	± 0.0021	kJ/mol	15.99995 ± 0.00030	14337-01-0*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
0.920	938.1	[ClO]- (g) → ClO (g)	Δ_rH°(0 K) = 2.2775 ± 0.0013 eV	Distelrath 2000
0.122	1380.2	[IO]- (g) + Cl- (g) → [ClO]- (g) + I- (g)	Δ_rH°(0 K) = 5.74 ± 0.6 kcal/mol	Peterson 2006
0.119	1404.1	HOI (g) + [ClO]- (g) → HOCl (g) + [IO]- (g)	Δ_rH°(0 K) = -6.1 ± 8 kJ/mol	Marshall 2008, est unc
0.043	938.2	[ClO]- (g) → ClO (g)	Δ_rH°(0 K) = 2.276 ± 0.006 eV	Gilles 1992
0.025	1265.4	HOBr (g) + [ClO]- (g) → HOCl (g) + [BrO]- (g)	Δ_rH°(0 K) = -0.90 ± 1.0 kcal/mol	Ruscic G4
0.023	1051.7	HOCl (g) + [FO]- (g) → HOF (g) + [ClO]- (g)	Δ_rH°(0 K) = -4.96 ± 0.8 kcal/mol	Parthiban 2001, Ruscic W1RO
0.015	1265.3	HOBr (g) + [ClO]- (g) → HOCl (g) + [BrO]- (g)	Δ_rH°(0 K) = -1.25 ± 1.2 (×1.067) kcal/mol	Ruscic G3X
0.015	1265.5	HOBr (g) + [ClO]- (g) → HOCl (g) + [BrO]- (g)	Δ_rH°(0 K) = -0.45 ± 1.3 kcal/mol	Ruscic CBS-n
0.014	1051.4	HOCl (g) + [FO]- (g) → HOF (g) + [ClO]- (g)	Δ_rH°(0 K) = -3.97 ± 1.0 kcal/mol	Ruscic G4
0.010	1051.3	HOCl (g) + [FO]- (g) → HOF (g) + [ClO]- (g)	Δ_rH°(0 K) = -4.37 ± 1.2 kcal/mol	Ruscic G3X
0.009	942.3	[ClO]- (g) → Cl- (g) + O (g)	Δ_rH°(0 K) = 32.72 ± 0.3 kcal/mol	Peterson 2006
0.009	944.7	[ClO]- (g) + FO (g) → ClO (g) + [FO]- (g)	Δ_rH°(0 K) = 0.013 ± 0.050 eV	Ruscic W1RO
0.009	945.7	[ClO]- (g) + F (g) → [FO]- (g) + Cl (g)	Δ_rH°(0 K) = 12.56 ± 1.2 kcal/mol	Parthiban 2001, Ruscic W1RO
0.009	938.14	[ClO]- (g) → ClO (g)	Δ_rH°(0 K) = 52.38 ± 0.3 kcal/mol	Peterson 2006
0.008	1051.6	HOCl (g) + [FO]- (g) → HOF (g) + [ClO]- (g)	Δ_rH°(0 K) = -5.06 ± 1.3 kcal/mol	Ruscic CBS-n
0.008	945.4	[ClO]- (g) + F (g) → [FO]- (g) + Cl (g)	Δ_rH°(0 K) = 11.46 ± 1.3 kcal/mol	Ruscic G4
0.007	945.3	[ClO]- (g) + F (g) → [FO]- (g) + Cl (g)	Δ_rH°(0 K) = 12.00 ± 1.4 kcal/mol	Ruscic G3X
0.006	944.4	[ClO]- (g) + FO (g) → ClO (g) + [FO]- (g)	Δ_rH°(0 K) = 0.011 ± 0.061 eV	Ruscic G4
0.005	945.6	[ClO]- (g) + F (g) → [FO]- (g) + Cl (g)	Δ_rH°(0 K) = 12.33 ± 1.6 kcal/mol	Ruscic CBS-n
0.003	1380.1	[IO]- (g) + Cl- (g) → [ClO]- (g) + I- (g)	Δ_rH°(0 K) = 34.4 ± 15 kJ/mol	Hassanzadeh 1997, est unc

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.