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].

Iodooxidanyl

Formula: IO (g)

CAS RN: 14696-98-1

ATcT ID: 14696-98-1*0

SMILES: I[O]

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

InChIKey: AFSVSXMRDKPOEW-UHFFFAOYSA-N

Hills Formula: I1O1

2D Image:

Aliases: IO; Iodooxidanyl; Iodoxyl; Iodoxyl radical; Iodine monoxide radical; Iodine monoxide; Oxygen iodide radical; Oxygen iodide; Iodine oxide; Iodosyl radical; Iodosyl; Iodooxy radical; Iodooxy; Oxygen monoiodide; Hypoiodite radical; OI

Relative Molecular Mass: 142.90387 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
127.05	125.12	± 0.82	kJ/mol

3D Image of IO (g)

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

The 14 contributors listed below account for 91.8% of the provenance of Δ_fH° of IO (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
11.9	1363.1	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 54.8 ± 0.3 (×1.874) kcal/mol	Dooley 2008
10.5	1363.2	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 54.24 ± 0.6 kcal/mol	Peterson 2006
10.5	1369.3	IO (g) + Cl (g) → ClO (g) + I (g)	Δ_rH°(0 K) = -9.14 ± 0.6 kcal/mol	Peterson 2006
10.0	1371.3	IO (g) + Br (g) → BrO (g) + I (g)	Δ_rH°(0 K) = -1.49 ± 0.6 kcal/mol	Peterson 2006
7.7	1367.1	[IO]- (g) → I- (g) + O (g)	Δ_rH°(0 K) = 38.46 ± 0.6 kcal/mol	Peterson 2006
7.7	1370.2	[IO]- (g) + Cl- (g) → [ClO]- (g) + I- (g)	Δ_rH°(0 K) = 5.74 ± 0.6 kcal/mol	Peterson 2006
6.8	1372.2	[IO]- (g) + Br- (g) → [BrO]- (g) + I- (g)	Δ_rH°(0 K) = 6.00 ± 0.6 kcal/mol	Peterson 2006
3.9	1364.1	[IO]- (g) → IO (g)	Δ_rH°(0 K) = 2.378 ± 0.006 eV	Gilles 1992, Gilles 1991
3.7	1373.2	IO (g) + I (g) → I2 (g) + O (g)	Δ_rH°(0 K) = 17.84 ± 1.0 kcal/mol	Grant 2010
3.7	1363.3	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 53.49 ± 1.0 kcal/mol	Grant 2010
3.7	1375.3	IO (g) + Cl (g) → ICl (g) + O (g)	Δ_rH°(0 K) = 4.21 ± 1.0 kcal/mol	Grant 2010
3.7	1374.1	IO (g) + Br (g) → IBr (g) + O (g)	Δ_rH°(0 K) = 11.70 ± 1.0 kcal/mol	Grant 2010
3.7	1369.2	IO (g) + Cl (g) → ClO (g) + I (g)	Δ_rH°(0 K) = -9.31 ± 1.0 kcal/mol	Grant 2010
3.6	1371.2	IO (g) + Br (g) → BrO (g) + I (g)	Δ_rH°(0 K) = -1.05 ± 1.0 kcal/mol	Grant 2010

Top 10 species with enthalpies of formation correlated to the Δ_fH° of IO (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
80.1	Hypoiodite	[IO]- (g)	-102.39	-104.20	± 0.88	kJ/mol	142.90442 ± 0.00030	15065-65-3*0
44.8	Oxoiodonium	[IO]+ (g)	1066.2	1064.2	± 1.9	kJ/mol	142.90332 ± 0.00030	81182-81-2*0
10.0	Hypoiodous acid	HOI (g)	-53.7	-58.4	± 2.8	kJ/mol	143.91181 ± 0.00031	14332-21-9*0
7.9	Hypobromite	[BrO]- (g)	-95.99	-103.47	± 0.53	kJ/mol	95.9039 ± 0.0010	14380-62-2*0
7.1	Bromooxidanyl	BrO (g)	131.22	123.68	± 0.28	kJ/mol	95.9034 ± 0.0010	15656-19-6*0
1.7	Bromine dioxide	OBrO (g)	165.6	156.0	± 2.1	kJ/mol	111.9028 ± 0.0012	21255-83-4*0
1.7	Hypochlorite	[ClO]- (g)	-118.60	-118.33	± 0.13	kJ/mol	51.45265 ± 0.00095	14380-61-1*0
1.7	Chlorine dioxide	OClO (g)	101.41	98.94	± 0.29	kJ/mol	67.4515 ± 0.0011	10049-04-4*0
1.3	Chlorite	[OClO]- (g)	-105.51	-107.69	± 0.37	kJ/mol	67.4520 ± 0.0011	14998-27-7*0
1.1	Hypobromous acid	HOBr (g)	-51.27	-61.75	± 0.48	kJ/mol	96.9113 ± 0.0010	13517-11-8*0

Most Influential reactions involving IO (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
0.980	1365.1	IO (g) → [IO]+ (g)	Δ_rH°(0 K) = 9.735 ± 0.017 eV	Zhang 1996
0.853	1364.1	[IO]- (g) → IO (g)	Δ_rH°(0 K) = 2.378 ± 0.006 eV	Gilles 1992, Gilles 1991
0.119	1363.1	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 54.8 ± 0.3 (×1.874) kcal/mol	Dooley 2008
0.111	1371.3	IO (g) + Br (g) → BrO (g) + I (g)	Δ_rH°(0 K) = -1.49 ± 0.6 kcal/mol	Peterson 2006
0.105	1369.3	IO (g) + Cl (g) → ClO (g) + I (g)	Δ_rH°(0 K) = -9.14 ± 0.6 kcal/mol	Peterson 2006
0.105	1363.2	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 54.24 ± 0.6 kcal/mol	Peterson 2006
0.053	1379.1	HOI (g) → H (g) + IO (g)	Δ_rH°(0 K) = 404.4 ± 12 kJ/mol	Sulkova 2013, est unc
0.045	1364.2	[IO]- (g) → IO (g)	Δ_rH°(0 K) = 54.87 ± 0.6 kcal/mol	Peterson 2006
0.040	1371.2	IO (g) + Br (g) → BrO (g) + I (g)	Δ_rH°(0 K) = -1.05 ± 1.0 kcal/mol	Grant 2010
0.037	1374.1	IO (g) + Br (g) → IBr (g) + O (g)	Δ_rH°(0 K) = 11.70 ± 1.0 kcal/mol	Grant 2010
0.037	1369.2	IO (g) + Cl (g) → ClO (g) + I (g)	Δ_rH°(0 K) = -9.31 ± 1.0 kcal/mol	Grant 2010
0.037	1375.3	IO (g) + Cl (g) → ICl (g) + O (g)	Δ_rH°(0 K) = 4.21 ± 1.0 kcal/mol	Grant 2010
0.037	1373.2	IO (g) + I (g) → I2 (g) + O (g)	Δ_rH°(0 K) = 17.84 ± 1.0 kcal/mol	Grant 2010
0.037	1363.3	IO (g) → I (g) + O (g)	Δ_rH°(0 K) = 53.49 ± 1.0 kcal/mol	Grant 2010
0.029	1368.1	IO (g) + ClO (g) → I (g) + OClO (g)	Δ_rG°(298.15 K) = -2.16 ± 1.20 kcal/mol	Bedjanian 1997a, Bedjanian 1996
0.012	1365.3	IO (g) → [IO]+ (g)	Δ_rH°(0 K) = 9.67 ± 0.15 eV	McGrath 1996, Hassanzadeh 1997a, est unc
0.009	1375.2	IO (g) + Cl (g) → ICl (g) + O (g)	Δ_rH°(0 K) = 5 ± 2 kcal/mol	Buss 1983
0.007	1365.2	IO (g) → [IO]+ (g)	Δ_rH°(0 K) = 9.60 ± 0.20 eV	Hassanzadeh 1997a, est unc
0.004	1375.1	IO (g) + Cl (g) → ICl (g) + O (g)	Δ_rH°(0 K) = 3.4 ± 3.0 kcal/mol	Radlein 1975
0.004	1373.1	IO (g) + I (g) → I2 (g) + O (g)	Δ_rH°(0 K) = 17.4 ± 3.0 kcal/mol	Radlein 1975

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. 1.156 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.