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].

Ethylium

Formula: [CH3CH2]+ (g)

CAS RN: 14936-94-8

ATcT ID: 14936-94-8*0

SMILES: [CH2+]1[CH2][H]1

InChI: InChI=1S/C2H5/c1-2-3-1/h1-2H2/q+1

InChIKey: YPFHUCDBTFBXTJ-UHFFFAOYSA-N

SMILES: C=C.[H+]

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

InChIKey: VGGSQFUCUMXWEO-UHFFFAOYSA-O

SMILES: [CH3+][CH2].[H]

InChI: InChI=1S/C2H4.H/c1-2;/h1-2H2;/q+1;

InChIKey: GROJOIGHPDQMFI-UHFFFAOYSA-N

SMILES: C[CH2+]

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

InChIKey: YQHHCMVUMULAPZ-UHFFFAOYSA-N

Hills Formula: C2H5+

2D Image:

Aliases: [CH3CH2]+; Ethylium; Ethylium ion; Ethylium cation; Ethylium ion (1+); Ethyl carbonium ion; Ethyl cation; Ethyl ion (1+); Protonated ethylene; 110891-99-1

Relative Molecular Mass: 29.0606 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
915.19	903.11	± 0.29	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 67.5% of the provenance of Δ_fH° of [CH3CH2]+ (g).
A total of 166 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
16.8	6675.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
9.2	2490.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
8.5	2510.1	[CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -1.8 ± 0.2 kcal/mol	Bohme 1981, 3rd Law
6.5	6675.2	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.133 ± 0.008 eV	Borkar 2010
5.9	2490.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
5.4	6674.1	CH2CH2 (g) + HBr (g) → CH3CH2Br (g)	Δ_rG°(546 K) = -8.340 ± 0.203 kJ/mol	Lane 1953, 3rd Law
2.3	6680.2	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.01 (×1.445) eV	Rosenstock 1982
2.1	2510.2	[CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g)	Δ_rG°(373 K) = -1.4 ± 0.4 kcal/mol	Leito 2010
1.4	2490.2	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.12 ± 0.02 eV	Schussler 2005, est unc
1.2	6682.1	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, Carson 1994
1.2	2485.2	[C2H7]+ (g) → [CH3CH2]+ (g) + H2 (g)	Δ_rG°(405 K) = 1.65 ± 0.4 kcal/mol	Hiraoka 1976, 3rd Law
1.2	6680.4	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.02 eV	Traeger 1981, AE corr, note unc2
1.0	6675.3	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.14 ± 0.02 eV	Traeger 1981, AE corr, note unc2
0.8	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
0.5	6680.1	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.534 ± 0.008 (×3.589) eV	Borkar 2010
0.5	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
0.5	3294.8	[CH3CHCH3]+ (g) + CH3CH3 (g) → CH3CH2CH3 (g) + [CH3CH2]+ (g)	Δ_rH°(0 K) = 18.40 ± 0.8 kcal/mol	Ruscic W1RO
0.5	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
0.5	9989.5	CH3CH2SH (g) → [CH3CH2]+ (g) + SH (g)	Δ_rH°(0 K) = 11.280 ± 0.040 eV	Ruscic W1RO
0.4	2490.16	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.119 ± 0.035 eV	Lau 2006a

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
39.0	Ethyl bromide	CH3CH2Br (g)	-40.97	-62.92	± 0.24	kJ/mol	108.9651 ± 0.0019	74-96-4*0
36.9	Ethyl bromide	CH3CH2Br (l)	-55.37	-90.90	± 0.25	kJ/mol	108.9651 ± 0.0019	74-96-4*500
29.7	Ethylene	CH2CH2 (g)	60.91	52.40	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
29.7	Ethylene cation	[CH2CH2]+ (g)	1075.23	1068.01	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
27.9	Ethyl	CH3CH2 (g)	131.52	120.77	± 0.20	kJ/mol	29.0611 ± 0.0016	2025-56-1*0
25.8	Ethane	CH3CH3 (g)	-68.39	-84.01	± 0.12	kJ/mol	30.0690 ± 0.0017	74-84-0*0
20.3	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
17.7	n-Propylium	[CH3CH2CH2]+ (g)	857.17	838.89	± 0.76	kJ/mol	43.0871 ± 0.0024	19252-52-9*0
16.9	iso-Propylium	[CH3CHCH3]+ (g)	822.99	805.91	± 0.23	kJ/mol	43.0871 ± 0.0024	19252-53-0*0
16.5	Ethanium	[C2H7]+ (g)	874.39	858.15	± 0.61	kJ/mol	31.0764 ± 0.0017	24669-33-8*0

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
0.354	6675.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
0.239	3717.5	CH3CH2CH2CH2 (g) + [CH3CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.614 ± 0.020 eV	Ruscic W1RO
0.191	7525.5	[CH3C(O)CH2]+ (g) → [CH3CH2]+ (g) + CO (g)	Δ_rH°(0 K) = 0.171 ± 0.040 eV	Ruscic W1RO
0.149	2490.1	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.117 ± 0.008 eV	Ruscic 1989b
0.141	2485.2	[C2H7]+ (g) → [CH3CH2]+ (g) + H2 (g)	Δ_rG°(405 K) = 1.65 ± 0.4 kcal/mol	Hiraoka 1976, 3rd Law
0.138	6675.2	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.133 ± 0.008 eV	Borkar 2010
0.138	6680.2	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.01 (×1.445) eV	Rosenstock 1982
0.135	2510.1	[CH3CH2]+ (g) + H2O (g) → [H3O]+ (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -1.8 ± 0.2 kcal/mol	Bohme 1981, 3rd Law
0.095	2490.15	CH3CH2 (g) → [CH3CH2]+ (g)	Δ_rH°(0 K) = 8.124 ± 0.010 eV	Lau 2005
0.079	3750.5	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.50 ± 0.85 kcal/mol	Ruscic W1RO
0.073	3717.2	CH3CH2CH2CH2 (g) + [CH3CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.582 ± 0.036 eV	Ruscic G4
0.072	6680.4	CH3CH2I (g) → [CH3CH2]+ (g) + I (g)	Δ_rH°(0 K) = 10.52 ± 0.02 eV	Traeger 1981, AE corr, note unc2
0.070	3750.1	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.71 ± 0.90 kcal/mol	Ruscic G3X
0.070	3750.2	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.33 ± 0.90 kcal/mol	Ruscic G4
0.070	3750.4	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.20 ± 0.90 kcal/mol	Ruscic CBS-n
0.069	3717.4	CH3CH2CH2CH2 (g) + [CH3CH2]+ (g) → [CH3CH2CH2CH2]+ (g) + CH3CH2 (g)	Δ_rH°(0 K) = -0.628 ± 0.037 eV	Ruscic CBS-n
0.057	3750.3	2 [CH3CHCH3]+ (g) → [CH3CH2]+ (g) + [(CH3)3C]+ (g)	Δ_rH°(0 K) = 0.41 ± 1.0 kcal/mol	Ruscic CBS-n
0.057	7525.2	[CH3C(O)CH2]+ (g) → [CH3CH2]+ (g) + CO (g)	Δ_rH°(0 K) = 0.152 ± 0.073 eV	Ruscic G4
0.054	7525.4	[CH3C(O)CH2]+ (g) → [CH3CH2]+ (g) + CO (g)	Δ_rH°(0 K) = 0.192 ± 0.075 eV	Ruscic CBS-n
0.046	2488.2	[C2H7]+ (g) + CH2CH2 (g) → [CH3CH2]+ (g) + CH3CH3 (g)	Δ_rG°(373 K) = -19.5 ± 0.7 kcal/mol	Szulejko 1993, 3rd Law, note unc5

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.