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].

Ethyl iodide

Formula: CH3CH2I (l)

CAS RN: 75-03-6

ATcT ID: 75-03-6*500

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
-9.41	-39.28	± 0.48	kJ/mol

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

The 5 contributors listed below account for 90.0% of the provenance of Δ_fH° of CH3CH2I (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
65.7	6628.1	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
9.1	6626.2	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.01 (×1.477) eV	Rosenstock 1982
7.7	6629.1	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
4.9	6626.4	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.02 eV	Traeger 1981, AE corr, note unc2
2.4	6626.1	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.534 ± 0.008 (×3.589) eV	Borkar 2010

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2I (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
99.2	Ethyl iodide	CH3CH2I (g)	8.70	-7.17	± 0.48	kJ/mol	155.9656 ± 0.0016	75-03-6*0
15.4	Ethylium	[CH3CH2]+ (g)	915.16	903.09	± 0.29	kJ/mol	29.0606 ± 0.0016	14936-94-8*0
10.4	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.673	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
9.9	Water	H2O (g)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
9.9	Water	H2O (cr, l, eq.press.)	-286.278	-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
9.9	Water	H2O (l, eq.press.)		-285.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
9.9	Oxonium	[H3O]+ (aq)		-285.804	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
9.9	Water	H2O (l)		-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
9.9	Water	H2O (cr,l)	-286.276	-285.804	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
9.9	Water	H2O (g, para)	-238.907	-241.810	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2

Most Influential reactions involving CH3CH2I (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
0.928	6627.1	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.15 K) = 32.08 ± 0.06 kJ/mol	Wadso 1968, Pedley 1986
0.667	6628.1	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
0.082	6629.1	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
0.033	6627.4	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	6627.3	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.15 K) = 32.47 ± 0.34 (×1.091) kJ/mol	ThermoData 2004
0.017	6631.2	CH3CH2I (l) + CH3 (g) → CH3I (l) + CH3CH2 (g)	Δ_rG°(298.15 K) = -7.5 ± 4 kJ/mol	Castelhano 1982, note unc3
0.011	6628.3	2 CH3CH2I (l) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -701.0 ± 2.0 (×1.044) kcal/mol	Springall 1949, Cox 1970
0.010	6627.5	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(344.482 K) = 7.285 ± 0.10 (×1.354) kcal/mol	Kahlenberg 1901, ThermoData 2004, est unc
0.004	6630.2	CH3CH2I (l) + CH4 (g) → CH3I (l) + CH3CH3 (g)	Δ_rH°(298.15 K) = 4.32 ± 1.80 kcal/mol	Castelhano 1982, note unc
0.000	6627.6	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(341.250 K) = 30.242 ± 3.058 kJ/mol	Wilson 1989, 2nd Law, ThermoData 2004
0.000	6627.8	CH3CH2I (l) → CH3CH2I (g)	Δ_rH°(298.426 K) = 33.441 ± 3.104 kJ/mol	ThermoData 2004, 2nd Law
0.000	6628.4	2 CH3CH2I (l) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l) + I2 (cr,l)	Δ_rH°(298.15 K) = -712.0 ± 20 kcal/mol	Berthelot 1900, Springall 1949, 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 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.