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

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
131.50	120.75	± 0.20	kJ/mol

3D Image of CH3CH2 (g)

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

The 20 contributors listed below account only for 44.3% of the provenance of Δ_fH° of CH3CH2 (g).
A total of 551 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
13.4	2481.3	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(775 K) = 19.71 ± 0.10 kcal/mol	Brouard 1986, 3rd Law
6.5	2481.1	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
3.7	2481.4	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(800 K) = 19.17 ± 0.19 kcal/mol	Brouard 1986, 3rd Law
2.4	2481.5	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(825 K) = 18.26 ± 0.11 (×2.134) kcal/mol	Brouard 1986, 3rd Law
2.2	2471.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
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
1.4	2471.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
1.3	2475.1	2 CH4 (g) → CH3CH2 (g) + 3/2 H2 (g)	Δ_rH°(0 K) = 264.07 ± 1.5 kJ/mol	Klippenstein 2017
1.1	2512.1	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
1.1	2666.6	CH2NH2 (g) + CH4 (g) → CH3CH2 (g) + NH3 (g)	Δ_rH°(0 K) = -0.52 ± 1.5 kJ/mol	Klippenstein 2017
1.0	2484.6	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rH°(298.15 K) = -14.08 ± 0.28 (×1.189) kcal/mol	Dobis 1997, Seakins 1992, Nicovich 1991, Fettis 1960, 2nd Law
1.0	2485.3	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(298.15 K) = -10.20 ± 0.15 (×2.229) kcal/mol	Dobis 1997, Fettis 1960, 3rd Law
1.0	125.2	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	2477.10	CH3CH2 (g) + CH4 (g) → CH3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 16.37 ± 1.5 kJ/mol	Klippenstein 2017
0.9	2483.1	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(450 K) = -38.3 ± 1.5 kJ/mol	Ferrell 1998, 3rd Law, est unc
0.9	2483.2	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rH°(450 K) = -57.5 ± 1.5 kJ/mol	Ferrell 1998, 2nd Law, est unc
0.7	2533.10	CH3CH (g, triplet) + CH3 (g) → CH2 (g, triplet) + CH3CH2 (g)	Δ_rH°(0 K) = 11.49 ± 1.5 kJ/mol	Klippenstein 2017
0.7	2452.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 (×1.325) kJ/mol	Pittam 1972
0.7	2483.4	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rH°(367 K) = -57.5 ± 1.7 kJ/mol	Seakins 1992, 2nd Law
0.6	2485.5	CH3CH2 (g) + HBr (g) → CH3CH3 (g) + Br (g)	Δ_rG°(298.15 K) = -10.12 ± 0.13 (×3.221) kcal/mol	Dobis 1997, Amphlett 1968, 3rd Law

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
40.9	Ethylene	CH2CH2 (g)	60.91	52.40	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
40.9	Ethylene cation	[CH2CH2]+ (g)	1075.22	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
39.3	Ethane	CH3CH3 (g)	-68.38	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
30.0	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
28.0	Ethylium	[CH3CH2]+ (g)	915.18	903.10	± 0.29	kJ/mol	29.0606 ± 0.0016	14936-94-8*0
23.0	Carbon cation	C+ (g)	1797.853	1803.451	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
23.0	Carbon	C (g, triplet)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
23.0	Carbon	C (g)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
23.0	Carbon	C (g, quintuplet)	1114.963	1120.109	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
23.0	Carbon	C (g, singlet)	833.331	838.477	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2

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	4672.6	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 44.97 ± 2.00 kJ/mol	Klippenstein 2017
0.239	3669.5	CH3CH2CH2CH2 (g) + [CH3CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.614 ± 0.020 eV	Ruscic W1RO
0.236	5227.6	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	7369.6	CH2N(O)O (g) + CH3CH3 (g) → CH3N(O)O (g) + CH3CH2 (g)	Δ_rH°(0 K) = -1.76 ± 2.0 kJ/mol	Klippenstein 2017
0.216	5212.9	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
0.186	2481.3	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(775 K) = 19.71 ± 0.10 kcal/mol	Brouard 1986, 3rd Law
0.151	2471.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
0.121	4620.6	CH3CH2OO (g, trans) → CH3CH2 (g) + O2 (g)	Δ_rH°(0 K) = 32.99 ± 0.60 kcal/mol	Wilke 2008, est unc
0.109	4672.5	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.86 ± 0.85 kcal/mol	Ruscic W1RO
0.106	2533.10	CH3CH (g, triplet) + CH3 (g) → CH2 (g, triplet) + CH3CH2 (g)	Δ_rH°(0 K) = 11.49 ± 1.5 kJ/mol	Klippenstein 2017
0.105	4623.6	CH3CH2OO (g, gauche) + CH3 (g) → CH3OO (g) + CH3CH2 (g)	Δ_rH°(0 K) = 10.09 ± 2.00 kJ/mol	Klippenstein 2017
0.099	4619.9	CH3CH2OO (g, gauche) → CH3CH2 (g) + O2 (g)	Δ_rH°(0 K) = 136.93 ± 2.00 kJ/mol	Klippenstein 2017
0.098	4672.2	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.70 ± 0.90 kcal/mol	Ruscic G4
0.098	4672.1	CH2CHOO (g, anti) + CH3CH2 (g) → CH3CH2OO (g, gauche) + CH2CH (g)	Δ_rH°(0 K) = 10.64 ± 0.90 kcal/mol	Ruscic G3X
0.098	4672.4	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	2576.5	[CH3C]+ (g) + CH3 (g) → [CH]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = 65.21 ± 0.9 kcal/mol	Ruscic W1RO
0.097	2471.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
0.096	2574.5	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.13 ± 0.9 kcal/mol	Ruscic W1RO
0.095	3906.5	(CH3)2CCH2OH (g) + CH3CH2 (g) → (CH3)3C (g) + CH2CH2OH (g, gauche-syn)	Δ_rH°(0 K) = 0.57 ± 0.9 kcal/mol	Ruscic W1RO
0.090	2481.1	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

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.