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].

Ethane

Formula: CH3CH3 (g)

CAS RN: 74-84-0

ATcT ID: 74-84-0*0

SMILES: CC

InChI: InChI=1S/C2H6/c1-2/h1-2H3

InChIKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N

Hills Formula: C2H6

2D Image:

Aliases: CH3CH3; Ethane; Dimethyl; Bimethyl; Ethyl hydride; Methylmethane; C2H6 g; CH3CH3 g; CH3-CH3; UN 1035; UN 1961

Relative Molecular Mass: 30.0690 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-68.38	-84.01	± 0.12	kJ/mol

3D Image of CH3CH3 (g)

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Top contributors to the provenance of Δ_fH° of CH3CH3 (g)

The 20 contributors listed below account only for 45.2% of the provenance of Δ_fH° of CH3CH3 (g).
A total of 946 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
6.4	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
6.1	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
5.2	2513.1	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rH°(355.15 K) = -32.831 ± 0.05 kcal/mol	Kistiakowsky 1935
3.5	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
3.1	8985.2	C6H4(C2H2(CC(C4H4))) (g) + 18 CH4 (g) → 9 CH3CH3 (g) + 7 CH2CH2 (g)	Δ_rH°(0 K) = 776.95 ± 6 kJ/mol	Dorofeeva 2022, est unc
2.5	2513.2	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rG°(723.15 K) = -10.867 ± 0.072 kcal/mol	Kistiakowsky 1951
2.4	2452.2	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -372.805 ± 0.110 (×1.164) kcal/mol	Prosen 1945, Rossini 1934
2.1	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
1.7	3212.12	CH3CH2CH3 (g) + CH4 (g) → 2 CH3CH3 (g)	Δ_rH°(0 K) = 2.96 ± 0.20 kcal/mol	Karton 2011, Karton 2009b
1.6	8070.6	CH(CH(CHCH)) (g) + 8 CH4 (g) → 6 CH3CH3 (g)	Δ_rH°(0 K) = -428.9 ± 3.0 (×1.067) kJ/mol	Klopper 2010a, Klopper 2009, est unc
1.4	8948.2	C6H4(C4H4) (g) + 12 CH4 (g) → 6 CH3CH3 (g) + 5 CH2CH2 (g)	Δ_rH°(0 K) = 516.00 ± 6 kJ/mol	Dorofeeva 2022, est unc
1.3	3210.1	CH3CH2CH3 (g) + 5 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -2219.15 ± 0.46 (×1.091) kJ/mol	Pittam 1972
1.2	2214.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.2	2513.3	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rG°(653.15 K) = -13.114 ± 0.104 kcal/mol	Kistiakowsky 1951
0.9	2252.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.242) kJ/mol	Thorpe 2021
0.8	3420.11	CH3CCH (g) + CH4 (g) → HCCH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 33.87 ± 0.8 kJ/mol	Ferguson 2013, est unc
0.8	2594.11	HCCH (g) + 2 H2 (g) → CH3CH3 (g)	Δ_rH°(0 K) = -71.01 ± 0.20 kcal/mol	Karton 2007
0.7	3212.10	CH3CH2CH3 (g) + CH4 (g) → 2 CH3CH3 (g)	Δ_rH°(0 K) = 3.00 ± 0.30 kcal/mol	Karton 2011
0.6	2262.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.6	3257.1	CH3CHCH2 (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -2057.72 ± 0.62 kJ/mol	Rossini 1937

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH3 (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
67.6	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
61.7	Ethylene	CH2CH2 (g)	60.91	52.40	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
61.7	Ethylene cation	[CH2CH2]+ (g)	1075.22	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
47.5	n-Butane	CH3CH2CH2CH3 (g)	-98.23	-125.54	± 0.19	kJ/mol	58.1222 ± 0.0033	106-97-8*0
46.6	Propene	CH3CHCH2 (g)	34.91	20.07	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
46.5	Propylene cation	[CH3CHCH2]+ (g)	975.20	961.67	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
42.8	iso-Propylium	[CH3CHCH3]+ (g)	822.99	805.91	± 0.23	kJ/mol	43.0871 ± 0.0024	19252-53-0*0
39.3	Ethyl	CH3CH2 (g)	131.50	120.75	± 0.20	kJ/mol	29.0611 ± 0.0016	2025-56-1*0
38.8	Methane	CH4 (g)	-66.541	-74.511	± 0.044	kJ/mol	16.04246 ± 0.00085	74-82-8*0
38.3	Carbon	C (g)	711.400	716.885	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0

Most Influential reactions involving CH3CH3 (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
0.808	2447.8	[CH3CH3]- (g) → CH3CH3 (g)	Δ_rH°(0 K) = -1.143 ± 0.050 eV	Ruscic W1RO
0.731	2445.6	CH3CH3 (g) → [CH3CH3]+ (g)	Δ_rH°(0 K) = 11.521 ± 0.007 eV	Nicholson 1965
0.252	8439.7	SiH3SiH3 (g) + 2 CH4 (g) → CH3CH3 (g) + 2 SiH4 (g)	Δ_rH°(0 K) = 13.99 ± 0.2 kcal/mol	Karton 2011, Karton 2007b
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
0.232	4412.4	O(CHCH) (g, singlet) + CH3CH3 (g) → O(CH2CH2) (g) + CH2CH2 (g)	Δ_rH°(0 K) = -43.57 ± 0.30 kcal/mol	Karton 2011
0.230	2468.3	[C2H7]+ (g) + CO (g) → [HCO]+ (g) + CH3CH3 (g)	Δ_rG°(298.15 K) = 1.43 ± 0.3 kcal/mol	Mackay 1981, 3rd Law, note unc5
0.227	5485.5	CH3CH2N (g) + CH3CH3 (g) → CH3N (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.56 ± 0.85 kcal/mol	Ruscic W1RO
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
0.214	6515.6	3 CH2FCH2F (g) → CF3CF3 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = -166.144 ± 5.0 kJ/mol	Nagy 2014, est unc
0.209	7449.5	(CH2C(O)OH)2 (g) + 2 CH3 (g) → 2 CH2C(O)OH (g, syn) + CH3CH3 (g)	Δ_rH°(0 K) = -4.89 ± 0.9 kcal/mol	Ruscic W1RO
0.206	2513.1	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rH°(355.15 K) = -32.831 ± 0.05 kcal/mol	Kistiakowsky 1935
0.202	5485.2	CH3CH2N (g) + CH3CH3 (g) → CH3N (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.80 ± 0.90 kcal/mol	Ruscic G4
0.202	5485.4	CH3CH2N (g) + CH3CH3 (g) → CH3N (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.64 ± 0.90 kcal/mol	Ruscic CBS-n
0.202	5485.1	CH3CH2N (g) + CH3CH3 (g) → CH3N (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 0.53 ± 0.90 kcal/mol	Ruscic G3X
0.198	3324.6	CH3CH2CH (g, triplet gauche) + CH3CH3 (g) → CH3CH (g, triplet) + CH3CH2CH3 (g)	Δ_rH°(0 K) = -2.89 ± 2.0 kJ/mol	Klippenstein 2017
0.198	3214.2	[CH3CH2CH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH3]+ (g)	Δ_rH°(0 K) = 0.580 ± 0.039 eV	Ruscic G3X
0.189	6509.11	CH3CH2F (g) + CH4 (g) → CH3F (g) + CH3CH3 (g)	Δ_rH°(0 K) = 6.78 ± 0.20 kcal/mol	Karton 2011
0.178	6519.6	3 CH3CHF2 (g) → CF3CF3 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = -2.037 ± 3.3 kJ/mol	Nagy 2014, est unc
0.170	7462.2	CH3CHBr2 (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -1.68 ± 1.0 kcal/mol	Ruscic G4

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.