Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Chlorite

Formula: [OClO]- (g)
CAS RN: 14998-27-7
ATcT ID: 14998-27-7*0
SMILES: O=[Cl-]=O
InChI: InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1
InChIKey: QBWCMBCROVPCKQ-UHFFFAOYSA-M
InChI: InChI=1S/ClO2/c2-1-3/q-1
InChIKey: GXXLZZYHIIGRLP-UHFFFAOYSA-N
Hills Formula: Cl1O2-

2D Image:

O=[Cl-]=O
Aliases: [OClO]-; Chlorite; Chlorite ion; Chlorite anion; Chlorite ion (1-); Chlorine dioxide anion; Chlorine dioxide ion (1-); Chlorine peroxide anion; Chlorine peroxide ion (1-); Chlorine (IV) oxide anion; Chlorine (IV) oxide ion (1-); Chloroperoxyl anion; Chloroperoxyl ion (1-); OClO-
Relative Molecular Mass: 67.4520 ± 0.0011

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-105.51-107.69± 0.37kJ/mol

3D Image of [OClO]- (g)

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Top contributors to the provenance of ΔfH° of [OClO]- (g)

The 20 contributors listed below account only for 88.9% of the provenance of ΔfH° of [OClO]- (g).
A total of 24 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
34.3948.1 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.1451 ± 0.0025 eVDistelrath 2000
8.6951.1 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 247.3 ± 0.5 (×1.509) kJ/molDelmdahl 2001
7.1946.12 OClO (g) → 2 O (g) Cl (g) ΔrH°(0 K) = 122.47 ± 0.20 kcal/molKarton 2009c
7.0951.2 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 59.0 ± 0.2 kcal/molDavis 1996
5.3953.1 OClO (g) Br (g) → BrO (g) ClO (g) ΔrG°(298.15 K) = 6.80 ± 0.86 kJ/molClyne 1977, 3rd Law
3.3948.2 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.140 ± 0.008 eVGilles 1992
3.2967.7 OCl(O)O (g) → Cl (g) + 3 O (g) ΔrH°(0 K) = 160.08 ± 0.40 kcal/molKarton 2009c, Karton 2017
3.1946.11 OClO (g) → 2 O (g) Cl (g) ΔrH°(0 K) = 122.33 ± 0.30 kcal/molKarton 2006, Karton 2009c, Karton 2011
3.1951.10 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 59.03 ± 0.30 kcal/molKarton 2009c
2.9972.7 OCl(O)O (g) ClO (g) → 2 OClO (g) ΔrH°(0 K) = -21.42 ± 0.20 kcal/molKarton 2009c
1.7946.10 OClO (g) → 2 O (g) Cl (g) ΔrH°(0 K) = 122.31 ± 0.40 kcal/molKarton 2009c, Martin 2008, Karton 2011
1.7951.9 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 59.19 ± 0.40 kcal/molKarton 2009c
1.4967.6 OCl(O)O (g) → Cl (g) + 3 O (g) ΔrH°(0 K) = 159.68 ± 0.60 kcal/molKarton 2009c
1.3972.6 OCl(O)O (g) ClO (g) → 2 OClO (g) ΔrH°(0 K) = -21.50 ± 0.3 kcal/molKarton 2009c
0.91063.7 HOClO (g) → H (g) + 2 O (g) Cl (g) ΔrH°(0 K) = 192.11 ± 0.35 kcal/molKarton 2009c, Karton 2017
0.9946.9 OClO (g) → 2 O (g) Cl (g) ΔrH°(0 K) = 122.14 ± 0.56 kcal/molKarton 2009c, Martin 2008, Karton 2011
0.8951.8 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 59.04 ± 0.56 kcal/molKarton 2009c
0.71063.6 HOClO (g) → H (g) + 2 O (g) Cl (g) ΔrH°(0 K) = 192.05 ± 0.40 kcal/molKarton 2009c
0.4951.11 OClO (g) → ClO (g) O (g) ΔrH°(0 K) = 59.30 ± 0.8 kcal/molGrant 2010, Matus 2008a
0.31066.7 HOClO (g) ClO (g) → HOCl (g) OClO (g) ΔrH°(0 K) = -23.75 ± 0.30 kcal/molKarton 2009c

Top 10 species with enthalpies of formation correlated to the ΔfH° of [OClO]- (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
78.1 Chlorine dioxideOClO (g)O=Cl=O101.4198.94± 0.29kJ/mol67.4515 ±
0.0011
10049-04-4*0
48.6 PerchlorylOCl(O)O (g)O=Cl(=O)[O]191.76186.09± 0.62kJ/mol83.4509 ±
0.0013
13932-10-0*0
41.7 Chloryl ion[OClO]+ (g)O=[Cl+]=O1100.261097.60± 0.53kJ/mol67.4510 ±
0.0011
25052-55-5*0
22.6 Chlorous acidHOClO (g)OCl=O25.7620.71± 0.63kJ/mol68.4594 ±
0.0011
13898-47-0*0
14.4 PerchloryloxyOCl(O)(O)O (g)O=Cl(=O)(=O)[O]248.4240.8± 1.8kJ/mol99.4503 ±
0.0015
12133-63-0*0
9.8 Chlorate[OCl(O)O]- (g)O=Cl(=O)[O-]-208.2-213.7± 1.5kJ/mol83.4514 ±
0.0013
14866-68-3*0
8.0 BromooxidanylBrO (g)[O]Br131.22123.68± 0.28kJ/mol95.9034 ±
0.0010
15656-19-6*0
7.6 Perchloryl cation[OCl(O)O]+ (g)O=[Cl+](=O)[O]1252.11246.4± 2.5kJ/mol83.4504 ±
0.0013
23594-88-9*0
6.9 Chloryl hydrideHCl(O)O (g)[H][Cl](=O)=O197.7191.2± 1.6kJ/mol68.4594 ±
0.0011
174365-32-3*0
6.6 Chlorine oxide peroxideOClOO (g, vdW)O=ClO[O]226.5227.4± 2.5kJ/mol83.4509 ±
0.0013
141801-67-4*100

Most Influential reactions involving [OClO]- (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
0.890948.1 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.1451 ± 0.0025 eVDistelrath 2000
0.1681075.4 HOCl(O)O (g) [OClO]- (g) → HOClO (g) [OCl(O)O]- (g) ΔrH°(0 K) = -18.50 ± 0.8 kcal/molRuscic W1RO
0.1071075.2 HOCl(O)O (g) [OClO]- (g) → HOClO (g) [OCl(O)O]- (g) ΔrH°(0 K) = -18.94 ± 1.0 kcal/molRuscic G4
0.087948.2 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.140 ± 0.008 eVGilles 1992
0.0741075.1 HOCl(O)O (g) [OClO]- (g) → HOClO (g) [OCl(O)O]- (g) ΔrH°(0 K) = -18.99 ± 1.2 kcal/molRuscic G3X
0.0631075.3 HOCl(O)O (g) [OClO]- (g) → HOClO (g) [OCl(O)O]- (g) ΔrH°(0 K) = -19.36 ± 1.3 kcal/molRuscic CBS-n
0.0291064.4 HOClO (g) → [OClO]- (g) H+ (g) ΔrH°(0 K) = 334.07 ± 0.90 kcal/molRuscic W1RO
0.006948.3 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.15 ± 0.03 eVWang 2000b, Tschurl 2007
0.0061064.2 HOClO (g) → [OClO]- (g) H+ (g) ΔrH°(0 K) = 334.08 ± 2.00 kcal/molRuscic G4
0.0041064.3 HOClO (g) → [OClO]- (g) H+ (g) ΔrH°(0 K) = 334.61 ± 2.30 kcal/molRuscic CBS-n
0.0041064.1 HOClO (g) → [OClO]- (g) H+ (g) ΔrH°(0 K) = 334.33 ± 2.42 kcal/molRuscic G3X
0.002948.11 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.166 ± 0.050 eVRuscic W1RO
0.001948.8 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.214 ± 0.061 (×1.139) eVRuscic G4
0.000948.7 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.205 ± 0.085 eVRuscic G3X
0.000948.10 [OClO]- (g) → OClO (g) ΔrH°(0 K) = 2.145 ± 0.092 eVRuscic 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 21st 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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument,
The C2H4O Isomers in the Oxidation of Ethylene
J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5   U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans,
Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach
Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6   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]
7   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 [6] and Ruscic and Bross[7]).
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.