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].

Iodine

Formula: I (g)

CAS RN: 14362-44-8

ATcT ID: 14362-44-8*0

SMILES: [I]

InChI: InChI=1S/I

InChIKey: ZCYVEMRRCGMTRW-UHFFFAOYSA-N

Hills Formula: I1

2D Image:

Aliases: I; Iodine; Iodine atom; Atomic iodine; Iodine radical; Iodo radical; Monoiodine; I-atom

Relative Molecular Mass: 126.904470 ± 0.000030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
107.157	106.757	± 0.0021	kJ/mol

3D Image of I (g)

spin ON spin OFF

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

The 5 contributors listed below account for 93.2% of the provenance of Δ_fH° of I (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
21.8	1262.2	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.616 ± 0.002 kcal/mol	Giauque 1931, Baxter 1915, Baxter 1907, 3rd Law, est unc
21.8	1262.4	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.618 ± 0.002 kcal/mol	Gerry 1932, Giauque 1931, 3rd Law, est unc
21.8	1267.6	I2 (cr,l) → I2 (g)	Δ_rH°(298.15 K) = 14.919 ± 0.002 kcal/mol	Shirley 1959, Baxter 1907, Baxter 1915, 2nd Law
21.8	1267.8	I2 (cr,l) → I2 (g)	Δ_rH°(325.8 K) = 14.799 ± 0.002 kcal/mol	Shirley 1959, Baxter 1907, Baxter 1915, 2nd Law
5.9	1261.8	I2 (cr,l) → I2 (g)	Δ_rG°(298.15 K) = 4.614 ± 0.002 (×1.915) kcal/mol	Baxter 1915, Baxter 1907, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of I (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	Iodine	I (g, 2P3/2)	107.157	106.757	± 0.0021	kJ/mol	126.904470 ± 0.000030	14362-44-8*1
99.9	Iodine	I (g, 2P1/2)	198.109	197.709	± 0.0021	kJ/mol	126.904470 ± 0.000030	14362-44-8*2
99.9	Diiodine	I2 (g)	65.497	62.417	± 0.0041	kJ/mol	253.808940 ± 0.000060	7553-56-2*0
98.6	Iodide	I- (g)	-187.996	-188.396	± 0.0021	kJ/mol	126.905019 ± 0.000030	20461-54-5*0
31.1	Iodine cation	I+ (g)	1115.549	1115.149	± 0.0062	kJ/mol	126.903921 ± 0.000030	22541-93-1*0
22.5	Diiodine cation	[I2]+ (g)	963.523	960.408	± 0.018	kJ/mol	253.808391 ± 0.000060	28712-14-3*0
16.2	Iodine monochloride	ICl (g)	19.024	17.391	± 0.013	kJ/mol	162.35717 ± 0.00090	7790-99-0*0
5.4	Hydrogen iodide	HI (g)	28.644	26.468	± 0.036	kJ/mol	127.912410 ± 0.000076	10034-85-2*0
3.1	Iodine monochloride	ICl (cr)	-36.511	-35.537	± 0.063	kJ/mol	162.35717 ± 0.00090	7790-99-0*510
3.1	Iodine monochloride	ICl (cr,l)	-36.511	-35.537	± 0.063	kJ/mol	162.35717 ± 0.00090	7790-99-0*500

Most Influential reactions involving I (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	6558.1	CH2CHI (g) → [CH2CH]+ (g) + I (g)	Δ_rH°(0 K) = 11.262 ± 0.010 eV	Shuman 2008
0.999	1278.1	I (g) → I (g, 2P3/2)	Δ_rH°(0 K) = 0.00 ± 0.00 cm-1	triv
0.997	1275.1	I (g) → I+ (g)	Δ_rH°(0 K) = 84295.0 ± 0.5 cm-1	Radzig 1985
0.986	1349.1	ICl (g) → I (g) + Cl (g)	Δ_rH°(0 K) = 17367.0 ± 1.0 cm-1	Hulthen 1961, note ICl, Cl 35.45
0.884	1276.1	I- (g) → I (g)	Δ_rH°(0 K) = 24672.874 ± 0.029 cm-1	Pelaez 2009
0.722	8551.1	SiH3I (g) + Br (g) → SiH3Br (g) + I (g)	Δ_rH°(0 K) = -18.61 ± 0.65 kcal/mol	Grant 2009c, est unc
0.706	8580.1	SiI(CH3)3 (g) → [Si(CH3)3]+ (g) + I (g)	Δ_rH°(0 K) = 9.87 ± 0.01 eV	Szepes 1984
0.576	1358.2	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14657 ± 4 cm-1	Brown 1932a, Eberhardt 1959, apud Gurvich TPIS
0.555	7224.2	C6H5I (g) → [C6H5]+ (g) + I (g)	Δ_rH°(0 K) = 11.178 ± 0.011 eV	Stevens 2009
0.522	6222.2	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.251 ± 0.0024 eV	Lee 2007
0.452	2924.2	ICN (g) → I (g) + CN (g)	Δ_rH°(0 K) = 26980 ± 200 cm-1	Costen 1999, note unc2
0.368	1358.1	IBr (g) → I (g) + Br (g)	Δ_rH°(0 K) = 14660 ± 5 cm-1	Brown 1932a
0.343	8550.1	SiH3I (g) → Si (g) + 3 H (g) + I (g)	Δ_rH°(0 K) = 287.15 ± 1.00 kcal/mol	Grant 2009c
0.268	8562.1	SiI(CH3)3 (g) + Br (g) → SiBr(CH3)3 (g) + I (g)	Δ_rH°(0 K) = -0.83 ± 0.02 eV	Szepes 1984
0.255	8567.1	SiI(CH3)3 (g) + CH3 (g) → Si(CH3)4 (g) + I (g)	Δ_rH°(0 K) = -0.41 ± 0.02 eV	Szepes 1984
0.246	1283.1	I- (g) + Br2 (g) → [Br2]- (g) + I (g)	Δ_rH°(0 K) = 0.59 ± 0.03 (×1.542) eV	Chupka 1971b
0.239	1344.1	[I3]+ (g) → 3 I (g)	Δ_rH°(0 K) = -148.76 ± 2 kcal/mol	Thanthiriwatte 2014, est unc
0.225	6159.4	CI4 (g) + 4 Br (g) → CBr4 (g) + 4 I (g)	Δ_rH°(0 K) = -52.04 ± 1.0 kcal/mol	xyx 2016
0.208	6154.5	CI4 (g) → C (g) + 4 I (g)	Δ_rH°(0 K) = 196.58 ± 1.0 kcal/mol	xyx 2016
0.198	6222.1	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.248 ± 0.003 (×1.297) eV	Bodi 2009, Bodi 2023

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.