Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Ethyl

Formula: CH3CH2 (g)

CAS RN: 2025-56-1

ATcT ID: 2025-56-1*0

SMILES: C[CH2]

InChI: InChI=1S/C2H5/c1-2/h1H2,2H3

InChIKey: QUPDWYMUPZLYJZ-UHFFFAOYSA-N

Hills Formula: C2H5

2D Image:

Aliases: CH3CH2; Ethyl; Ethyl radical

Relative Molecular Mass: 29.0611 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
131.43	120.68	± 0.20	kJ/mol

3D Image of CH3CH2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2 (g)

The 20 contributors listed below account only for 44.6% of the provenance of Δ_fH° of CH3CH2 (g).
A total of 564 contributors would be needed to account for 90% of the provenance.

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
13.2	2401.3	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(775 K) = 19.71 ± 0.10 kcal/mol	Brouard 1986, 3rd Law
6.4	2401.1	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rH°(675 K) = 153.82 ± 0.60 kJ/mol	Blitz 2021, Lightfoot 1987, Hanning-Lee 1993, Brouard 1986, Kurylo 1970, Michael 1973, Barker 1969, Barker 1970, Feng 1993, 2nd Law
3.6	2401.4	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(800 K) = 19.17 ± 0.19 kcal/mol	Brouard 1986, 3rd Law
2.1	2391.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
2.1	2401.5	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(825 K) = 18.26 ± 0.11 (×2.278) kcal/mol	Brouard 1986, 3rd Law
1.9	2405.3	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(298.15 K) = -10.20 ± 0.15 (×1.61) kcal/mol	Dobis 1997, Fettis 1960, 3rd Law
1.8	2279.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.4	2395.1	2 CH4 (g) → CH3CH2 (g) + 3/2 H2 (g)	Δ_rH°(0 K) = 264.07 ± 1.5 kJ/mol	Klippenstein 2017
1.4	2432.1	CH2CH2 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1411.18 ± 0.30 kJ/mol	Rossini 1937
1.4	2391.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
1.1	2586.6	CH2NH2 (g) + CH4 (g) → CH3CH2 (g) + NH3 (g)	Δ_rH°(0 K) = -0.52 ± 1.5 kJ/mol	Klippenstein 2017
1.0	2405.5	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(298.15 K) = -10.12 ± 0.13 (×2.484) kcal/mol	Dobis 1997, Amphlett 1968, 3rd Law
1.0	121.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
1.0	2397.10	CH3CH2 (g) + CH4 (g) → CH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 16.37 ± 1.5 kJ/mol	Klippenstein 2017
0.9	2372.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 (×1.384) kJ/mol	Pittam 1972
0.8	2403.2	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rH°(450 K) = -57.5 ± 1.5 kJ/mol	Ferrell 1998, 2nd Law, est unc
0.8	2453.10	CH3CH (g, triplet) + CH3 (g) → CH2 (g, triplet) + CH3CH2 (g)	Δ_rH°(0 K) = 11.49 ± 1.5 kJ/mol	Klippenstein 2017
0.6	2403.4	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rH°(367 K) = -57.5 ± 1.7 kJ/mol	Seakins 1992, 2nd Law
0.6	2403.1	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(450 K) = -38.3 ± 1.5 (×1.164) kJ/mol	Ferrell 1998, 3rd Law, est unc
0.6	6277.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2 (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
42.7	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
42.7	Ethylene cation	[CH2CH2]+ (g)	1075.21	1068.00	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
41.0	Ethane	CH3CH3 (g)	-68.38	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
31.4	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.16	kJ/mol	44.0956 ± 0.0025	74-98-6*0
28.9	Ethylium	[CH3CH2]+ (g)	914.98	902.91	± 0.30	kJ/mol	29.0606 ± 0.0016	14936-94-8*0
24.0	Propene	CH3CHCH2 (g)	34.86	20.02	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
24.0	Propylene cation	[CH3CHCH2]+ (g)	975.15	961.62	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
23.6	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
23.6	Carbon	C (g, triplet)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
23.6	Carbon	C (g, quintuplet)	1114.959	1120.105	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*3

Most Influential reactions involving CH3CH2 (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
0.347	4437.6	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 44.97 ± 2.00 kJ/mol	Klippenstein 2017
0.241	3558.5	CH3CH2CH2CH2 (g) + [CH3CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.614 ± 0.020 eV	Ruscic W1RO
0.237	4974.6	CH2C(O)OH (g, syn) + CH3CH3 (g) → CH3C(O)OH (g, syn) + CH3CH2 (g)	Δ_rH°(0 K) = 7.41 ± 2.00 kJ/mol	Klippenstein 2017
0.236	7040.6	CH2N(O)O (g) + CH3CH3 (g) → CH3N(O)O (g) + CH3CH2 (g)	Δ_rH°(0 K) = -1.76 ± 2.0 kJ/mol	Klippenstein 2017
0.217	4959.9	HC(O)OCH2 (g, syn) + CH3CH3 (g) → HC(O)OCH3 (g, syn) + CH3CH2 (g)	Δ_rH°(0 K) = 4.04 ± 2.00 kJ/mol	Klippenstein 2017
0.188	2401.3	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(775 K) = 19.71 ± 0.10 kcal/mol	Brouard 1986, 3rd Law
0.155	2391.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
0.121	4385.6	CH3CH2OO (g, trans) → CH3CH2 (g) + O2 (g)	Δ_rH°(0 K) = 32.99 ± 0.60 kcal/mol	Wilke 2008, est unc
0.109	4437.5	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.86 ± 0.85 kcal/mol	Ruscic W1RO
0.108	2453.10	CH3CH (g, triplet) + CH3 (g) → CH2 (g, triplet) + CH3CH2 (g)	Δ_rH°(0 K) = 11.49 ± 1.5 kJ/mol	Klippenstein 2017
0.106	4388.6	CH3CH2OO (g, gauche) + CH3 (g) → CH3OO (g) + CH3CH2 (g)	Δ_rH°(0 K) = 10.09 ± 2.00 kJ/mol	Klippenstein 2017
0.099	4384.9	CH3CH2OO (g, gauche) → CH3CH2 (g) + O2 (g)	Δ_rH°(0 K) = 136.93 ± 2.00 kJ/mol	Klippenstein 2017
0.099	2391.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
0.098	4437.1	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.64 ± 0.90 kcal/mol	Ruscic G3X
0.098	4437.2	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.70 ± 0.90 kcal/mol	Ruscic G4
0.098	4437.4	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 11.19 ± 0.90 kcal/mol	Ruscic CBS-n
0.097	2496.5	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 65.21 ± 0.9 kcal/mol	Ruscic W1RO
0.096	2494.5	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.13 ± 0.9 kcal/mol	Ruscic W1RO
0.091	2401.1	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rH°(675 K) = 153.82 ± 0.60 kJ/mol	Blitz 2021, Lightfoot 1987, Hanning-Lee 1993, Brouard 1986, Kurylo 1970, Michael 1973, Barker 1969, Barker 1970, Feng 1993, 2nd Law
0.088	4960.8	HC(O)OCH2 (g, anti) + CH3CH3 (g) → HC(O)OCH3 (g, anti) + CH3CH2 (g)	Δ_rH°(0 K) = 2.11 ± 0.85 kcal/mol	Ruscic W1RO

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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]).
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.