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].

Ethyl iodide

Formula: CH3CH2I (g)

CAS RN: 75-03-6

ATcT ID: 75-03-6*0

SMILES: CCI

InChI: InChI=1S/C2H5I/c1-2-3/h2H2,1H3

InChIKey: HVTICUPFWKNHNG-UHFFFAOYSA-N

Hills Formula: C2H5I1

2D Image:

Aliases: CH3CH2I; Ethyl iodide; Iodoethane; Monoiodoethane; Hydriodic ether; NSC 8825

Relative Molecular Mass: 155.9656 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
8.71	-7.16	± 0.48	kJ/mol

3D Image of CH3CH2I (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2I (g)

The 6 contributors listed below account for 90.4% of the provenance of Δ_fH° of CH3CH2I (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
64.7	6538.1	2 CH3CH2I (l) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -2925.00 ± 1.16 kJ/mol	Carson 1994
9.2	6536.2	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.01 (×1.477) eV	Rosenstock 1982
7.6	6539.1	2 CH3CH2I (l) + H2 (g) → 2 CH3CH3 (g) + I2 (cr,l)	Δ_rH°(298.15 K) = -21.2 ± 0.8 kcal/mol	Ashcroft 1965, Cox 1970
5.0	6536.4	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.02 eV	Traeger 1981, AE corr, note unc2
2.4	6536.1	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.534 ± 0.008 (×3.589) eV	Borkar 2010
1.3	6541.2	CH3CH2I (l) + CH3 (g) → CH3I (l) + CH3CH2 (g)	Δ_rG°(298.15 K) = -7.5 ± 4 kJ/mol	Castelhano 1982, note unc3

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2I (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
99.2	Ethyl iodide	CH3CH2I (l)	-9.40	-39.27	± 0.48	kJ/mol	155.9656 ± 0.0016	75-03-6*500
15.5	Ethylium	[CH3CH2]+ (g)	915.18	903.10	± 0.29	kJ/mol	29.0606 ± 0.0016	14936-94-8*0
10.5	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.670	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
9.9	Water	H2O (g)	-238.904	-241.807	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
9.9	Water	H2O (cr, l, eq.press.)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
9.9	Water	H2O (l, eq.press.)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
9.9	Oxonium	[H3O]+ (aq)		-285.802	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
9.9	Water	H2O (l)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
9.9	Water	H2O (cr,l)	-286.274	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
9.9	Water	H2O (g, para)	-238.904	-241.807	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2

Most Influential reactions involving CH3CH2I (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
0.928	6537.1	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.15 K) = 32.08 ± 0.06 kJ/mol	Wadso 1968, Pedley 1986
0.133	6536.2	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.01 (×1.477) eV	Rosenstock 1982
0.072	6536.4	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.02 eV	Traeger 1981, AE corr, note unc2
0.035	6536.1	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.534 ± 0.008 (×3.589) eV	Borkar 2010
0.033	6537.4	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(302.530 K) = 7.697 ± 0.044 (×1.719) kcal/mol	de Kolossowsky 1934, ThermoData 2004, est unc
0.024	6537.3	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.15 K) = 32.47 ± 0.34 (×1.091) kJ/mol	ThermoData 2004
0.018	6536.3	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.49 ± 0.04 eV	Baer 1980
0.011	6536.5	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.50 ± 0.05 eV	Akopyan 1970, Rosenstock 1982
0.010	6537.5	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(344.482 K) = 7.285 ± 0.10 (×1.354) kcal/mol	Kahlenberg 1901, ThermoData 2004, est unc
0.007	6535.2	CH3CH2I (g) → CH3CH2 (g) + I (g)	Δ_rH°(0 K) = 235 ± 6 kJ/mol	Skorobogatov 2003a, note unc
0.005	6535.1	CH3CH2I (g) → CH3CH2 (g) + I (g)	Δ_rH°(0 K) = 2.314 ± 0.06 (×1.164) eV	Bi 2007, note unc
0.005	6535.3	CH3CH2I (g) → CH3CH2 (g) + I (g)	Δ_rH°(0 K) = 223 ± 6 (×1.164) kJ/mol	Skorobogatov 1998, note unc3
0.002	6534.1	2 CH3CH2I (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -718.4 ± 5 kcal/mol	Thomsen 1882, Springall 1949, est unc
0.001	6534.2	2 CH3CH2I (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -707.4 ± 5 (×1.384) kcal/mol	Thomsen 1905, Springall 1949, est unc
0.000	6537.6	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(341.250 K) = 30.242 ± 3.058 kJ/mol	Wilson 1989, 2nd Law, ThermoData 2004
0.000	6537.8	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.426 K) = 33.441 ± 3.104 kJ/mol	ThermoData 2004, 2nd Law

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.