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].

Iodomethane

Formula: CH3I (l)

CAS RN: 74-88-4

ATcT ID: 74-88-4*590

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
	-12.26	± 0.20	kJ/mol

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

The 12 contributors listed below account for 90.1% of the provenance of Δ_fH° of CH3I (l).

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
39.2	6222.2	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.251 ± 0.0024 eV	Lee 2007
14.9	6222.1	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.248 ± 0.003 (×1.297) eV	Bodi 2009, Bodi 2023
8.4	6236.3	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
5.1	6236.5	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
4.5	6236.7	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
4.2	6224.4	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(669 K) = -10.34 ± 0.09 (×1.874) kcal/mol	Goy 1965, 3rd Law
3.9	6224.2	CH3I (g) + HI (g) → I2 (g) + CH4 (g)	Δ_rG°(630.5 K) = -10.48 ± 0.08 (×2.181) kcal/mol	Golden 1965, 3rd Law, Cox 1970
2.9	6222.3	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.243 ± 0.008 (×1.091) eV	Lee 2007, Bodi 2009
2.0	2359.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.9	6235.1	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 (×4.458) kJ/mol	Carson 1993
1.6	6222.5	CH3I (g) → [CH3]+ (g) + I (g)	Δ_rH°(0 K) = 12.24 ± 0.01 (×1.164) eV	Mintz 1976
1.1	6237.1	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3I (l)

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
89.7	Iodomethane	CH3I (g)	24.42	14.88	± 0.18	kJ/mol	141.93899 ± 0.00083	74-88-4*0
89.5	Iodomethane cation	[CH3I]+ (g)	944.71	935.31	± 0.18	kJ/mol	141.93844 ± 0.00083	12538-72-6*0
22.7	Methylium	[CH3]+ (g)	1099.354	1095.411	± 0.045	kJ/mol	15.03397 ± 0.00083	14531-53-4*0
22.1	Methane	CH4 (g)	-66.541	-74.511	± 0.044	kJ/mol	16.04246 ± 0.00085	74-82-8*0
20.1	Methyl	CH3 (g)	149.882	146.481	± 0.050	kJ/mol	15.03452 ± 0.00083	2229-07-4*0
17.1	Methane cation	[CH4]+ (g)	1150.688	1144.305	± 0.057	kJ/mol	16.04191 ± 0.00085	20741-88-2*0
12.8	Tetraiodomethane	CI4 (g)	320.8	315.7	± 2.0	kJ/mol	519.62858 ± 0.00081	507-25-5*0
10.4	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.670	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
10.3	Water	H2O (cr,l)	-286.274	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
10.3	Water	H2O (l)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

Most Influential reactions involving CH3I (l)

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
0.458	6236.3	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	6236.5	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	6236.7	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
0.020	6235.1	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 (×4.458) kJ/mol	Carson 1993
0.017	6541.2	CH3CH2I (l) + CH3 (g) → CH3I (l) + CH3CH2 (g)	Δ_rG°(298.15 K) = -7.5 ± 4 kJ/mol	Castelhano 1982, note unc3
0.012	6237.1	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
0.004	6540.2	CH3CH2I (l) + CH4 (g) → CH3I (l) + CH3CH3 (g)	Δ_rH°(298.15 K) = 4.32 ± 1.80 kcal/mol	Castelhano 1982, note unc
0.003	6236.1	CH3I (l) → CH3I (g)	Δ_rH°(298.15 K) = 28.5 ± 0.8 (×1.719) kJ/mol	NBS Tables 1989
0.001	6236.2	CH3I (l) → CH3I (g)	Δ_rH°(299.19 K) = 28.12 ± 1.94 kJ/mol	Boublik 1972, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004
0.001	6237.2	2 CH3I (l) + H2 (g) → 2 CH4 (g) + I2 (cr,l)	Δ_rH°(298.15 K) = -28.04 ± 2.4 kcal/mol	Carson 1949a
0.001	6236.4	CH3I (l) → CH3I (g)	Δ_rH°(287.05 K) = 28.29 ± 2.61 kJ/mol	Boublik 1972, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004
0.000	6236.6	CH3I (l) → CH3I (g)	Δ_rH°(285.78 K) = 28.09 ± 2.77 kJ/mol	Thompson 1936, Fogg 1953, Zaalishvili 1962, Raetzsch 1965, ThermoData 2004

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.