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].

Iodomethane

Formula: CH3I (g)

CAS RN: 74-88-4

ATcT ID: 74-88-4*0

SMILES: CI

InChI: InChI=1S/CH3I/c1-2/h1H3

InChIKey: INQOMBQAUSQDDS-UHFFFAOYSA-N

Hills Formula: C1H3I1

2D Image:

Aliases: CH3I; Iodomethane; Methyl iodide; Methyl monoiodide; Monoiodomethane; Carbon monoiodide; Monoiodocarbon; RCRA U138; UN 2644; Halon 10001

Relative Molecular Mass: 141.93899 ± 0.00083

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
24.47	14.94	± 0.17	kJ/mol

3D Image of CH3I (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3I (g)

The 16 contributors listed below account for 90.2% of the provenance of Δ_fH° of CH3I (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
42.7	6311.2	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.251 ± 0.0024 eV	Lee 2007
21.0	6311.1	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.248 ± 0.003 (×1.139) eV	Bodi 2009, Bodi 2023
3.8	6313.4	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(669 K) = -10.34 ± 0.09 (×2.044) kcal/mol	Goy 1965, 3rd Law
3.8	6311.3	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.243 ± 0.008 eV	Lee 2007, Bodi 2009
3.6	6313.2	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(630.5 K) = -10.48 ± 0.08 (×2.378) kcal/mol	Golden 1965, 3rd Law, Cox 1970
2.6	6245.8	CI4 (g) + 3 CH4 (g) → 4 CH3I (g)	Δ_rH°(0 K) = -26.3 ± 2.5 kJ/mol	Bross 2023
2.6	2375.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.3	6323.5	4 CH3I (g) + CBr4 (g) → 4 CH3Br (g) + CI4 (g)	Δ_rH°(0 K) = -0.5 ± 2.5 kJ/mol	Bross 2023
1.9	6311.5	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.24 ± 0.01 (×1.114) eV	Mintz 1976
1.2	6324.1	2 CH3I (l) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (l) + I2 (cr,l)	Δ_rH°(298.15 K) = -1617.2 ± 0.6 (×4.655) kJ/mol	Carson 1993
0.8	6326.1	2 CH3I (l) + H2 (g) → 2 CH4 (g) + I2 (cr,l)	Δ_rH°(298.15 K) = -30.0 ± 0.8 kcal/mol	Carson 1961, note unc, Cox 1970
0.7	6311.4	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.269 ± 0.003 (×6.037) eV	Song 2001
0.7	6244.6	CI4 (g) → C (g) + 4 I (g)	Δ_rH°(0 K) = 816.4 ± 2.5 kJ/mol	Bross 2023
0.6	6313.5	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rH°(669 K) = -12.65 ± 0.39 (×1.114) kcal/mol	Goy 1965, 2nd Law
0.6	6250.5	CI4 (g) + 4 H2 (g) → CH4 (g) + 4 HI (g)	Δ_rH°(0 K) = -275.1 ± 2.5 kJ/mol	Bross 2023
0.6	6253.4	CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g)	Δ_rH°(0 K) = 46.5 ± 2.5 kJ/mol	Bross 2023

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3I (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
99.7	Iodomethane cation	[CH3I]+ (g)	944.76	935.36	± 0.17	kJ/mol	141.93844 ± 0.00083	12538-72-6*0
88.6	Iodomethane	CH3I (l)		-12.21	± 0.19	kJ/mol	141.93899 ± 0.00083	74-88-4*590
26.2	Methylium	[CH3]+ (g)	1099.349	1095.405	± 0.045	kJ/mol	15.03397 ± 0.00083	14531-53-4*0
25.5	Methane	CH4 (g)	-66.547	-74.516	± 0.043	kJ/mol	16.04246 ± 0.00085	74-82-8*0
23.2	Methyl	CH3 (g)	149.876	146.476	± 0.049	kJ/mol	15.03452 ± 0.00083	2229-07-4*0
19.6	Methane cation	[CH4]+ (g)	1150.683	1144.300	± 0.057	kJ/mol	16.04191 ± 0.00085	20741-88-2*0
19.6	Tetraiodomethane	CI4 (g)	323.5	318.4	± 1.1	kJ/mol	519.62858 ± 0.00081	507-25-5*0
18.1	Methane	CH4 (aq, undissoc)		-87.699	± 0.061	kJ/mol	16.04246 ± 0.00085	74-82-8*1000
11.9	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
11.7	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500

Most Influential reactions involving CH3I (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
0.904	6310.3	CH3I (g) → [CH3I]+ (g)	Δ_rH°(0 K) = 76930.0 ± 1.0 cm-1	Baig 1981
0.461	6311.2	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.251 ± 0.0024 eV	Lee 2007
0.458	6325.3	CH3I (l) → CH3I (g)	Δ_rG°(299.19 K) = 1.484 ± 0.125 kJ/mol	Boublik 1972, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004
0.279	6325.5	CH3I (l) → CH3I (g)	Δ_rG°(287.05 K) = 2.578 ± 0.160 kJ/mol	Boublik 1972, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004
0.247	6325.7	CH3I (l) → CH3I (g)	Δ_rG°(285.78 K) = 2.69 ± 0.17 kJ/mol	Thompson 1936, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004
0.238	6323.5	4 CH3I (g) + CBr4 (g) → 4 CH3Br (g) + CI4 (g)	Δ_rH°(0 K) = -0.5 ± 2.5 kJ/mol	Bross 2023
0.227	6311.1	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.248 ± 0.003 (×1.139) eV	Bodi 2009, Bodi 2023
0.210	6245.8	CI4 (g) + 3 CH4 (g) → 4 CH3I (g)	Δ_rH°(0 K) = -26.3 ± 2.5 kJ/mol	Bross 2023
0.172	2940.2	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.43 ± 1.0 kcal/mol	Ruscic unpub
0.142	2940.3	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.43 ± 1.1 kcal/mol	Ruscic unpub
0.124	6649.1	CH2CHI (g) + CH3Br (g) → CH2CHBr (g) + CH3I (g)	Δ_rH°(0 K) = -5.8 ± 2.5 kJ/mol	Bross 2023
0.119	2940.1	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.40 ± 1.2 kcal/mol	Ruscic unpub
0.056	6310.1	CH3I (g) → [CH3I]+ (g)	Δ_rH°(0 K) = 76932 ± 4 cm-1	Urban 2002
0.043	6313.4	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(669 K) = -10.34 ± 0.09 (×2.044) kcal/mol	Goy 1965, 3rd Law
0.041	6311.3	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.243 ± 0.008 eV	Lee 2007, Bodi 2009
0.041	6313.2	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(630.5 K) = -10.48 ± 0.08 (×2.378) kcal/mol	Golden 1965, 3rd Law, Cox 1970
0.036	6310.2	CH3I (g) → [CH3I]+ (g)	Δ_rH°(0 K) = 76934 ± 5 cm-1	Strobel 1994, Strobel 1993
0.021	6311.5	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.24 ± 0.01 (×1.114) eV	Mintz 1976
0.015	2937.2	ICN (g) + CH4 (g) → HCN (g) + CH3I (g)	Δ_rH°(0 K) = -1.03 ± 3.1 kcal/mol	Ruscic unpub
0.014	2937.3	ICN (g) + CH4 (g) → HCN (g) + CH3I (g)	Δ_rH°(0 K) = -0.97 ± 3.2 kcal/mol	Ruscic unpub

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. 1.176 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.