Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Hypoiodite

Formula: [IO]- (g)
CAS RN: 15065-65-3
ATcT ID: 15065-65-3*0
SMILES: I[O-]
InChI: InChI=1S/IO/c1-2/q-1
InChIKey: AAUNBWYUJICUKP-UHFFFAOYSA-N
Hills Formula: I1O1-

2D Image:

I[O-]
Aliases: Hypoiodite; Hypoiodite ion; Hypoiodite anion; Hypoiodite ion (1-); Oxygen iodide anion; Oxygen iodide ion (1-); Oxygen monoiodide anion; Oxygen monoiodide ion (1-); Iodine monoxide anion; Iodine monoxide ion (1-); [IO]-; IO-; [OI]-; OI-
Relative Molecular Mass: 142.90442 ± 0.00030

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-102.38-104.20± 0.88kJ/mol

3D Image of [IO]- (g)

spin ON           spin OFF
          

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

The 14 contributors listed below account for 91.4% of the provenance of ΔfH° 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
14.51375.1 [IO]- (g) → IO (g) ΔrH°(0 K) = 2.378 ± 0.006 eVGilles 1992, Gilles 1991
12.01377.1 [IO]- (g) → I- (g) O (g) ΔrH°(0 K) = 38.46 ± 0.6 kcal/molPeterson 2006
12.01380.2 [IO]- (g) Cl- (g) → [ClO]- (g) I- (g) ΔrH°(0 K) = 5.74 ± 0.6 kcal/molPeterson 2006
10.81382.2 [IO]- (g) Br- (g) → [BrO]- (g) I- (g) ΔrH°(0 K) = 6.00 ± 0.6 kcal/molPeterson 2006
7.61373.1 IO (g) → I (g) O (g) ΔrH°(0 K) = 54.8 ± 0.3 (×1.874) kcal/molDooley 2008
6.71373.2 IO (g) → I (g) O (g) ΔrH°(0 K) = 54.24 ± 0.6 kcal/molPeterson 2006
6.71379.3 IO (g) Cl (g) → ClO (g) I (g) ΔrH°(0 K) = -9.14 ± 0.6 kcal/molPeterson 2006
6.31381.3 IO (g) Br (g) → BrO (g) I (g) ΔrH°(0 K) = -1.49 ± 0.6 kcal/molPeterson 2006
2.41383.2 IO (g) I (g) → I2 (g) O (g) ΔrH°(0 K) = 17.84 ± 1.0 kcal/molGrant 2010
2.41373.3 IO (g) → I (g) O (g) ΔrH°(0 K) = 53.49 ± 1.0 kcal/molGrant 2010
2.41385.3 IO (g) Cl (g) → ICl (g) O (g) ΔrH°(0 K) = 4.21 ± 1.0 kcal/molGrant 2010
2.41384.1 IO (g) Br (g) → IBr (g) O (g) ΔrH°(0 K) = 11.70 ± 1.0 kcal/molGrant 2010
2.41379.2 IO (g) Cl (g) → ClO (g) I (g) ΔrH°(0 K) = -9.31 ± 1.0 kcal/molGrant 2010
2.21381.2 IO (g) Br (g) → BrO (g) I (g) ΔrH°(0 K) = -1.05 ± 1.0 kcal/molGrant 2010

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
80.1 IodooxidanylIO (g)I[O]127.05125.12± 0.82kJ/mol142.90387 ±
0.00030
14696-98-1*0
43.9 Oxoiodonium[IO]+ (g)I[O+]1065.21063.2± 1.5kJ/mol142.90332 ±
0.00030
81182-81-2*0
11.9 Hypoiodous acidHOI (g)OI-53.6-58.3± 2.8kJ/mol143.91181 ±
0.00031
14332-21-9*0
10.0 Hypoiodous acid cation[HOI]+ (g)O[I+]891.4886.6± 3.3kJ/mol143.91126 ±
0.00031
193098-20-3*0
9.0 Hypobromite[BrO]- (g)[O-]Br-95.99-103.47± 0.53kJ/mol95.9039 ±
0.0010
14380-62-2*0
6.8 BromooxidanylBrO (g)[O]Br131.22123.68± 0.28kJ/mol95.9034 ±
0.0010
15656-19-6*0
6.7 Hypoiodous acidHOI (aq, undissoc)OI-146.9± 4.9kJ/mol143.91181 ±
0.00031
14332-21-9*1000
6.0 Hypoiodite[IO]- (aq)I[O-]-116.3± 5.4kJ/mol142.90442 ±
0.00030
15065-65-3*800
6.0 Hypoiodous acidHOI (aq)OI-116.3± 5.4kJ/mol143.91181 ±
0.00031
14332-21-9*800
2.1 Hypochlorite[ClO]- (g)[Cl-]=O-118.60-118.33± 0.13kJ/mol51.45265 ±
0.00095
14380-61-1*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
0.8531375.1 [IO]- (g) → IO (g) ΔrH°(0 K) = 2.378 ± 0.006 eVGilles 1992, Gilles 1991
0.1511382.2 [IO]- (g) Br- (g) → [BrO]- (g) I- (g) ΔrH°(0 K) = 6.00 ± 0.6 kcal/molPeterson 2006
0.1221380.2 [IO]- (g) Cl- (g) → [ClO]- (g) I- (g) ΔrH°(0 K) = 5.74 ± 0.6 kcal/molPeterson 2006
0.1201377.1 [IO]- (g) → I- (g) O (g) ΔrH°(0 K) = 38.46 ± 0.6 kcal/molPeterson 2006
0.1191404.1 HOI (g) [ClO]- (g) → HOCl (g) [IO]- (g) ΔrH°(0 K) = -6.1 ± 8 kJ/molMarshall 2008, est unc
0.1191405.1 HOI (g) [OH]- (g) → [IO]- (g) H2O (g) ΔrH°(0 K) = -151.1 ± 8 kJ/molMarshall 2008, est unc
0.1091391.1 HOI (g) → H+ (g) [IO]- (g) ΔrH°(0 K) = 353.5 ± 2.0 kcal/molMcNeill 2022
0.0451375.2 [IO]- (g) → IO (g) ΔrH°(0 K) = 54.87 ± 0.6 kcal/molPeterson 2006
0.0101376.1 [IO]- (g) → I (g) O (g) ΔrH°(0 K) = 108.4 ± 2.0 kcal/molMcNeill 2022
0.0041382.1 [IO]- (g) Br- (g) → [BrO]- (g) I- (g) ΔrH°(0 K) = 32.0 ± 15 kJ/molHassanzadeh 1997, est unc
0.0031380.1 [IO]- (g) Cl- (g) → [ClO]- (g) I- (g) ΔrH°(0 K) = 34.4 ± 15 kJ/molHassanzadeh 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 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   T. L. Nguyen et al, ongoing studies (2024)
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.