Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Ethylene

Formula: CH2CH2 (g)

CAS RN: 74-85-1

ATcT ID: 74-85-1*0

SMILES: C=C

InChI: InChI=1S/C2H4/c1-2/h1-2H2

InChIKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N

Hills Formula: C2H4

2D Image:

Aliases: CH2CH2; Ethylene; Ethene; Acetene; Bicarburreted hydrogen; H2CCH2; CH2=CH2; H2C=CH2

Relative Molecular Mass: 28.0532 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
60.91	52.40	± 0.11	kJ/mol

3D Image of CH2CH2 (g)

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Top contributors to the provenance of Δ_fH° of CH2CH2 (g)

The 20 contributors listed below account only for 40.6% of the provenance of Δ_fH° of CH2CH2 (g).
A total of 950 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
7.7	2531.1	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
5.6	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
3.1	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
2.8	3795.1	CH2(CH2CH2CH2) (g) → 2 CH2CH2 (g)	Δ_rG°(750 K) = -13.37 ± 0.12 kcal/mol	Quick 1972, 3rd Law, note unc3
2.7	2532.1	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rH°(355.15 K) = -32.831 ± 0.05 kcal/mol	Kistiakowsky 1935
2.6	9419.2	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
1.7	3473.15	CH2CCH2 (g) + CH4 (g) → 2 CH2CH2 (g)	Δ_rH°(0 K) = -8.78 ± 0.8 kJ/mol	Ferguson 2013, est unc
1.5	2471.1	CH3CH3 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -1560.68 ± 0.25 (×1.354) kJ/mol	Pittam 1972
1.5	2228.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.3	2532.2	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rG°(723.15 K) = -10.867 ± 0.072 kcal/mol	Kistiakowsky 1951
1.2	9382.2	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
1.2	3799.1	CH2(CH2CH2CH2) (l) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (l)	Δ_rH°(298.15 K) = -650.33 ± 0.12 kcal/mol	Kaarsemaker 1952, Coops 1950, as quoted by Cox 1970
1.0	2615.5	2 CH2CH2 (g) → HCCH (g) + CH3CH3 (g)	Δ_rH°(0 K) = 9.26 ± 0.20 kcal/mol	Karton 2007
1.0	3473.11	CH2CCH2 (g) + CH4 (g) → 2 CH2CH2 (g)	Δ_rH°(0 K) = -2.24 ± 0.25 kcal/mol	Karton 2009b, Karton 2011
0.9	2278.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.9	6145.1	CH3CH2Cl (g) + 3 O2 (g) → 2 CO2 (g) + HCl (aq, 600 H2O) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -1413.04 ± 0.59 kJ/mol	Fletcher 1971
0.9	2517.1	CH2CH2 (g) → 2 C (g) + 4 H (g)	Δ_rH°(0 K) = 2226.23 ± 0.70 kJ/mol	Harding 2007, Ferguson 2013
0.8	7189.6	C6H4(CH2CH2CH2) (g) + 7 CH4 (g) → 5 CH2CH2 (g) + 3 CH3CH3 (g)	Δ_rH°(0 K) = 474.41 ± 6 kJ/mol	Dorofeeva 2022, est unc
0.7	2286.9	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
0.7	3473.13	CH2CCH2 (g) + CH4 (g) → 2 CH2CH2 (g)	Δ_rH°(0 K) = -2.38 ± 0.3 kcal/mol	Wheeler 2007

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CH2 (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
99.9	Ethylene cation	[CH2CH2]+ (g)	1075.23	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
61.8	Ethane	CH3CH3 (g)	-68.39	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
48.7	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
45.8	Carbon	C (g, singlet)	833.324	838.470	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
45.8	Carbon	C (g, quintuplet)	1114.956	1120.102	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
45.8	Carbon cation	C+ (g)	1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
45.8	Carbon	C (g, triplet)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
45.8	Carbon	C (g)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
45.8	Carbon dication	[C]+2 (g)	4150.462	4155.609	± 0.040	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
45.6	Carbon anion	C- (g)	589.616	594.763	± 0.040	kJ/mol	12.01125 ± 0.00080	14337-00-9*0

Most Influential reactions involving CH2CH2 (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
0.828	6674.1	CH2CH2 (g) + HBr (g) → CH3CH2Br (g)	Δ_rG°(546 K) = -8.340 ± 0.203 kJ/mol	Lane 1953, 3rd Law
0.762	7809.1	CH2CH2 (g) + Br2 (g) → CH2BrCH2Br (g)	Δ_rH°(355 K) = -29.058 ± 0.300 kcal/mol	Conn 1938
0.697	6154.1	CH2CH2 (g) + Cl2 (g) → CH2ClCH2Cl (g)	Δ_rH°(355 K) = -43.653 ± 0.150 kcal/mol	Conn 1938
0.568	2518.2	CH2CH2 (g) → [CH2CH2]+ (g)	Δ_rH°(0 K) = 84790.2 ± 0.4 cm-1	Xing 2006, note unc
0.477	3795.1	CH2(CH2CH2CH2) (g) → 2 CH2CH2 (g)	Δ_rG°(750 K) = -13.37 ± 0.12 kcal/mol	Quick 1972, 3rd Law, note unc3
0.437	6148.1	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(471 K) = -10.007 ± 0.350 kJ/mol	Lane 1953, 3rd Law
0.437	2573.1	[CH2CH]- (g) + NH3 (g) → [NH2]- (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -4.54 ± 0.24 kcal/mol	Ervin 1990
0.429	2518.1	CH2CH2 (g) → [CH2CH2]+ (g)	Δ_rH°(0 K) = 84790.42 ± 0.46 cm-1	Willitsch 2004, note unc
0.273	6688.11	CH2CHF (g) + CH4 (g) → CH2CH2 (g) + CH3F (g)	Δ_rH°(0 K) = 8.36 ± 0.20 kcal/mol	Karton 2011
0.239	6708.9	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 77.1 ± 2.5 kJ/mol	Klopper 2010a, est unc
0.231	4466.4	O(CHCH) (g, singlet) + CH3CH3 (g) → O(CH2CH2) (g) + CH2CH2 (g)	Δ_rH°(0 K) = -43.57 ± 0.30 kcal/mol	Karton 2011
0.223	6920.9	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 78.36 ± 2.00 kJ/mol	Klippenstein 2017
0.206	6267.1	HCCCl (g) + CH2CH2 (g) → CH2CHCl (g) + HCCH (g)	Δ_rH°(0 K) = -7.80 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.204	2532.1	CH2CH2 (g) + H2 (g) → CH3CH3 (g)	Δ_rH°(355.15 K) = -32.831 ± 0.05 kcal/mol	Kistiakowsky 1935
0.201	5195.6	HOCHCHOH (g, cis) + CH2CH2 (g) → 2 CH2CHOH (g, syn)	Δ_rH°(0 K) = -15.50 ± 2.00 kJ/mol	Klippenstein 2017
0.181	3924.5	CH2CHCHCH2 (g) + [CH2CH]- (g) → [CH2CHCHCH]- (g) + CH2CH2 (g)	Δ_rH°(0 K) = -8.45 ± 0.8 kcal/mol	Ruscic W1RO
0.176	2500.3	CH3CH2 (g) → H (g) + CH2CH2 (g)	Δ_rG°(775 K) = 19.71 ± 0.10 kcal/mol	Brouard 1986, 3rd Law
0.175	3913.6	CH2CHCHCH2 (g) + CH2CH (g) → CH2CHCHCH (g, trans-trans) + CH2CH2 (g)	Δ_rH°(0 K) = 5.90 ± 2.00 kJ/mol	Klippenstein 2017
0.173	8630.4	CH2CCHCl (g) + CH2CH2 (g) → CH2CCH2 (g) + CH2CHCl (g)	Δ_rH°(0 K) = -3.82 ± 0.9 kcal/mol	Ruscic W1RO
0.172	7539.6	CH3C(OH)CH (g, trans-cis) + CH2CH2 (g) → CH3C(OH)CH2 (g, syn) + CH2CH (g)	Δ_rH°(0 K) = -12.63 ± 2.00 kJ/mol	Klippenstein 2017

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.