Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Vinylium

Formula: [CH2CH]+ (g)

CAS RN: 14604-48-9

ATcT ID: 14604-48-9*0

SMILES: [CH+]1[CH][H]1

InChI: InChI=1S/C2H3/c1-2-3-1/h1-2H/q+1

InChIKey: JXWBHMKJNGVOGW-UHFFFAOYSA-N

SMILES: C#C.[H+]

InChI: InChI=1S/C2H2/c1-2/h1-2H/p+1

InChIKey: HSFWRNGVRCDJHI-UHFFFAOYSA-O

SMILES: [CH+]=[CH].[H]

InChI: InChI=1S/C2H2.H/c1-2;/h1-2H;/q+1;

InChIKey: CDJXGWKABMDIJA-UHFFFAOYSA-N

SMILES: C=[CH+]

InChI: InChI=1S/C2H3/c1-2/h1H,2H2/q+1

InChIKey: QLLSNXSJBAXPLZ-UHFFFAOYSA-N

Hills Formula: C2H3+

2D Image:

Aliases: [CH2CH]+; Vinylium; Vinyl cation; Vinyl carbcation; Vinyl ion (1+); Ethenylium; Ethenyl cation; Ethenyl ion (1+); Protonated acetylene; CH2CH+; [CHCH2]+; CHCH2+

Relative Molecular Mass: 27.0447 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1119.22	1115.77	± 0.53	kJ/mol

3D Image of [CH2CH]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2CH]+ (g)

The 20 contributors listed below account only for 64.9% of the provenance of Δ_fH° of [CH2CH]+ (g).
A total of 60 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
22.6	6179.1	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.530 ± 0.010 eV	Shuman 2008
6.9	2567.1	CH2CH2 (g) → [CH2CH]+ (g) + H (g)	Δ_rH°(0 K) = 13.22 ± 0.02 eV	Stockbauer 1975a
5.6	6179.3	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.538 ± 0.02 eV	Sheng 1995
4.1	6638.6	CH2CHBr (g) → 2 C (g) + 3 H (g) + Br (g)	Δ_rH°(0 K) = 2098.9 ± 2.5 kJ/mol	Bross 2023
3.3	6648.1	CH2CHI (g) → 2 C (g) + 3 H (g) + I (g)	Δ_rH°(0 K) = 2037.6 ± 2.5 kJ/mol	Bross 2023
2.2	2555.12	CH2CH (g) → [CH2CH]+ (g)	Δ_rH°(0 K) = 8.485 ± 0.035 eV	Lau 2005, Lau 2006a
1.8	2562.5	[CH2CH]+ (g) → HCCH (g) + H+ (g)	Δ_rH°(0 K) = 153.00 ± 0.90 kcal/mol	Parthiban 2001, Ruscic W1RO
1.8	2561.5	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 25.65 ± 0.9 kcal/mol	Ruscic W1RO, Lago 2006
1.6	2555.11	CH2CH (g) → [CH2CH]+ (g)	Δ_rH°(0 K) = 8.471 ± 0.040 eV	Ruscic W1RO, Parthiban 2001
1.4	2563.3	[CH2CH]+ (g) + H (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = -0.7 ± 1.0 kcal/mol	Hawley 1992, est unc
1.4	2563.2	[CH2CH]+ (g) + H (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = -0.9 ± 1.0 kcal/mol	Hawley 1989, est unc
1.4	2561.4	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 26.09 ± 1.0 kcal/mol	Ruscic CBS-n
1.4	2561.2	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 25.09 ± 1.0 kcal/mol	Ruscic G4
1.4	6179.2	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.54 ± 0.04 eV	Reinke 1973, AE corr
1.3	6642.4	CH2CHBr (g) + CH4 (g) → CH2CH2 (g) + CH3Br (g)	Δ_rH°(0 K) = 4.61 ± 1.0 kcal/mol	Ruscic G4
1.2	6643.4	CH2CHBr (g) + CH3F (g) → CH2CHF (g) + CH3Br (g)	Δ_rH°(0 K) = -3.30 ± 1.0 kcal/mol	Ruscic G4
1.1	8293.5	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 17.98 ± 0.8 kcal/mol	Ruscic W1RO
1.1	2555.2	CH2CH (g) → [CH2CH]+ (g)	Δ_rH°(0 K) = 8.43 ± 0.03 (×1.61) eV	Berkowitz 1988
1.1	7634.1	CH3CHBr2 (g) → CH2CHBr (g) + HBr (g)	Δ_rH°(298.15 K) = 16.8 ± 0.6 kcal/mol	Levanova 1970, 2nd Law
1.1	6642.3	CH2CHBr (g) + CH4 (g) → CH2CH2 (g) + CH3Br (g)	Δ_rH°(0 K) = 4.57 ± 1.1 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2CH]+ (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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
95.9	Vinyl bromide	CH2CHBr (g)		88.86	74.05	± 0.54	kJ/mol	106.9492 ± 0.0019	593-60-2*0
51.2	trans-1,2-Dibromoethene	CHBrCHBr (g, trans)	$C(\Br)=C/Br$	121.8	102.0	± 2.0	kJ/mol	185.8453 ± 0.0026	590-12-5*0
51.2	cis-1,2-Dibromoethene	CHBrCHBr (g, cis)	$C(\Br)=C\Br$	121.5	100.9	± 2.0	kJ/mol	185.8453 ± 0.0026	590-11-4*0
51.2	1,2-Dibromoethene	CHBrCHBr (g)		121.5	101.3	± 2.0	kJ/mol	185.8453 ± 0.0026	540-49-8*0
49.0	1,1-Dibromoethene	CH2CBr2 (g)		125.7	105.3	± 2.1	kJ/mol	185.8453 ± 0.0026	593-92-0*0
47.9	Vinyl iodide	CH2CHI (g)		139.82	130.98	± 0.97	kJ/mol	153.9497 ± 0.0016	593-66-8*0
23.9	Vinyl chloride	CH2CHCl (g)		29.38	21.80	± 0.27	kJ/mol	62.4979 ± 0.0018	75-01-4*0
14.6	1,2,3-Butatrien-1-ylium	[CH2CCCH]+ (g, singlet)		1271.9	1270.1	± 1.1	kJ/mol	51.0661 ± 0.0032	81932-79-8*2
14.6	1,2,3-Butatrien-1-ylium	[CH2CCCH]+ (g)		1271.9	1270.1	± 1.1	kJ/mol	51.0661 ± 0.0032	81932-79-8*0
14.3	1,1-Dibromoethane	CH3CHBr2 (g)		-4.8	-31.8	± 1.8	kJ/mol	187.8612 ± 0.0026	557-91-5*0

Most Influential reactions involving [CH2CH]+ (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
0.949	6646.1	CH2CHBr (g) → [CH2CH]+ (g) + Br (g)	Δ_rH°(0 K) = 11.9010 ± 0.0015 eV	Qian 2004
0.775	6650.1	CH2CHI (g) → [CH2CH]+ (g) + I (g)	Δ_rH°(0 K) = 11.262 ± 0.010 eV	Shuman 2008
0.299	6179.1	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.530 ± 0.010 eV	Shuman 2008
0.107	8293.5	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 17.98 ± 0.8 kcal/mol	Ruscic W1RO
0.074	6179.3	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.538 ± 0.02 eV	Sheng 1995
0.072	2567.1	CH2CH2 (g) → [CH2CH]+ (g) + H (g)	Δ_rH°(0 K) = 13.22 ± 0.02 eV	Stockbauer 1975a
0.068	8293.4	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.55 ± 1.0 kcal/mol	Ruscic CBS-n
0.068	8293.2	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.56 ± 1.0 kcal/mol	Ruscic G4
0.047	8293.1	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 19.28 ± 1.2 kcal/mol	Ruscic G3X
0.040	8293.3	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.78 ± 1.3 kcal/mol	Ruscic CBS-n
0.033	6646.2	CH2CHBr (g) → [CH2CH]+ (g) + Br (g)	Δ_rH°(0 K) = 11.902 ± 0.008 eV	Lago 2006
0.028	2555.12	CH2CH (g) → [CH2CH]+ (g)	Δ_rH°(0 K) = 8.485 ± 0.035 eV	Lau 2005, Lau 2006a
0.021	2555.11	CH2CH (g) → [CH2CH]+ (g)	Δ_rH°(0 K) = 8.471 ± 0.040 eV	Ruscic W1RO, Parthiban 2001
0.019	2562.5	[CH2CH]+ (g) → HCCH (g) + H+ (g)	Δ_rH°(0 K) = 153.00 ± 0.90 kcal/mol	Parthiban 2001, Ruscic W1RO
0.019	2561.5	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 25.65 ± 0.9 kcal/mol	Ruscic W1RO, Lago 2006
0.018	6179.2	CH2CHCl (g) → [CH2CH]+ (g) + Cl (g)	Δ_rH°(0 K) = 12.54 ± 0.04 eV	Reinke 1973, AE corr
0.015	2563.2	[CH2CH]+ (g) + H (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = -0.9 ± 1.0 kcal/mol	Hawley 1989, est unc
0.015	2563.3	[CH2CH]+ (g) + H (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = -0.7 ± 1.0 kcal/mol	Hawley 1992, est unc
0.015	2561.2	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 25.09 ± 1.0 kcal/mol	Ruscic G4
0.015	2561.4	[CH2CH]+ (g) + CH4 (g) → [CH3]+ (g) + CH2CH2 (g)	Δ_rH°(0 K) = 26.09 ± 1.0 kcal/mol	Ruscic CBS-n

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.