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].

Hypochloroperoxoous acid, hydroxy ester

Formula: HOOOCl (g)

CAS RN: 928652-99-7

ATcT ID: 928652-99-7*0

SMILES: OOOCl

InChI: InChI=1S/ClHO3/c1-3-4-2/h2H

InChIKey: MPMZBBLAPNJQCA-UHFFFAOYSA-N

Hills Formula: Cl1H1O3

2D Image:

Aliases: HOOOCl; Hypochloroperoxoous acid, hydroxy ester

Relative Molecular Mass: 84.4588 ± 0.0013

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
48.4	41.6	± 1.8	kJ/mol

3D Image of HOOOCl (g)

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

The 20 contributors listed below account only for 89.8% of the provenance of Δ_fH° of HOOOCl (g).
A total of 21 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
8.7	1089.4	HOOOCl (g, syn) → HOCl(O)O (g)	Δ_rH°(0 K) = -12.14 ± 1.2 kcal/mol	Ruscic W1RO
7.9	1085.4	HOOOCl (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 244.22 ± 1.50 kcal/mol	Ruscic W1RO
7.9	1091.4	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 15.91 ± 1.50 kcal/mol	Ruscic W1RO
7.4	1089.2	HOOOCl (g, syn) → HOCl(O)O (g)	Δ_rH°(0 K) = -10.51 ± 1.3 kcal/mol	Ruscic G4
6.9	1085.2	HOOOCl (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 244.68 ± 1.60 kcal/mol	Ruscic G4
6.9	1091.2	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 16.45 ± 1.60 kcal/mol	Ruscic G4
6.4	1089.1	HOOOCl (g, syn) → HOCl(O)O (g)	Δ_rH°(0 K) = -10.78 ± 1.4 kcal/mol	Ruscic G3X
6.0	1085.1	HOOOCl (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 244.83 ± 1.72 kcal/mol	Ruscic G3X
6.0	1091.1	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 16.86 ± 1.72 kcal/mol	Ruscic G3X
3.8	1091.3	HOOOCl (g, syn) → HOO (g) + ClO (g)	Δ_rH°(0 K) = 17.91 ± 2.16 kcal/mol	Ruscic CBS-n
3.7	1082.8	HOCl(O)O (g) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 257.25 ± 0.35 kcal/mol	Karton 2017
2.5	1097.4	HOOClO (g, syn) → HOOOCl (g, syn)	Δ_rH°(0 K) = -11.11 ± 1.2 kcal/mol	Ruscic W1RO
2.3	1092.4	HOOClO (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 233.11 ± 1.50 kcal/mol	Ruscic W1RO
2.1	1097.2	HOOClO (g, syn) → HOOOCl (g, syn)	Δ_rH°(0 K) = -11.20 ± 1.3 kcal/mol	Ruscic G4
2.1	1092.2	HOOClO (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 233.48 ± 1.60 kcal/mol	Ruscic G4
1.8	1096.4	HOOClO (g, syn) → HOCl(O)O (g)	Δ_rH°(0 K) = -23.25 ± 1.2 kcal/mol	Ruscic W1RO
1.8	1097.1	HOOClO (g, syn) → HOOOCl (g, syn)	Δ_rH°(0 K) = -10.85 ± 1.4 kcal/mol	Ruscic G3X
1.8	1092.1	HOOClO (g, syn) → H (g) + Cl (g) + 3 O (g)	Δ_rH°(0 K) = 233.98 ± 1.72 kcal/mol	Ruscic G3X
1.5	1096.2	HOOClO (g, syn) → HOCl(O)O (g)	Δ_rH°(0 K) = -21.71 ± 1.3 kcal/mol	Ruscic G4
1.4	1097.3	HOOClO (g, syn) → HOOOCl (g, syn)	Δ_rH°(0 K) = -12.02 ± 1.6 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HOOOCl (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
100.0	Hypochloroperoxoous acid, hydroxy ester	HOOOCl (g, syn)	48.4	41.5	± 1.8	kJ/mol	84.4588 ± 0.0013	928652-99-7*1
63.8	Hypochloroperoxoous acid, hydroxy ester	HOOOCl (g, anti)	48.7	41.8	± 2.5	kJ/mol	84.4588 ± 0.0013	928652-99-7*2
50.4	Peroxychlorous acid	HOOClO (g, syn)	95.4	89.4	± 2.0	kJ/mol	84.4588 ± 0.0013	177778-92-6*1
50.4	Peroxychlorous acid	HOOClO (g)	95.4	89.8	± 2.0	kJ/mol	84.4588 ± 0.0013	177778-92-6*0
47.8	Peroxychlorous acid	HOOClO (g, anti)	102.7	96.9	± 2.4	kJ/mol	84.4588 ± 0.0013	177778-92-6*2
32.1	Peroxychlorous acid	HOOClO (g, perp ?)	101.5	95.4	± 3.6	kJ/mol	84.4588 ± 0.0013	177778-92-6*3
27.5	Chloric acid	HOCl(O)O (g)	0.6	-6.5	± 1.1	kJ/mol	84.4588 ± 0.0013	7790-93-4*0
11.8	Chlorate	[OCl(O)O]- (g)	-208.2	-213.7	± 1.4	kJ/mol	83.4514 ± 0.0013	14866-68-3*0
9.9	Chlorine hydride oxide	HCl(O)(O)O (g)	163.9	154.0	± 2.4	kJ/mol	84.4588 ± 0.0013	1027055-52-2*0
2.7	Peroxychlorite	[OClOO]- (g, singlet)	-34.5	-33.1	± 1.8	kJ/mol	83.4514 ± 0.0013	852472-63-0*2

Most Influential reactions involving HOOOCl (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
1.000	1087.1	HOOOCl (g) → HOOOCl (g, syn)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Ruscic W1RO, Ruscic G4, 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.