Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Ethynylium

Formula: [CCH]+ (g)

CAS RN: 16456-59-0

ATcT ID: 16456-59-0*0

SMILES: C#[C+]

InChI: InChI=1S/C2H/c1-2/h1H/q+1

InChIKey: UAYUAPRVBCKABF-UHFFFAOYSA-N

Hills Formula: C2H1+

2D Image:

Aliases: [CCH]+; Ethynylium; Ethynylium ion; Ethynylium cation; Ethynylium ion (1+); Acethylenylium; Acethylenylium ion; Acethylenylium cation; Acethylenylium ion (1+); Ethynyl cation; Ethynyl ion (1+); Acetylenyl cation; Acetylenyl ion (1+); Hydrogen carbide cation; Hydrogen carbide ion (1+); Ethynyl carbocation; CCH+; [HCC]+; HCC+

Relative Molecular Mass: 25.0288 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1687.63	1690.97	± 0.16	kJ/mol

3D Image of [CCH]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 49.1% of the provenance of Δ_fH° of [CCH]+ (g).
A total of 490 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
30.3	2520.5	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.3576 ± 0.0010 eV	Jarvis 1999, Weitzel 2001
3.3	2520.4	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.360 ± 0.003 eV	Weitzel 1994
2.1	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.5	2149.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
1.1	120.2	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
0.9	2463.7	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 1626.04 ± 0.56 kJ/mol	Harding 2008
0.9	2397.1	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
0.7	2462.13	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 388.71 ± 0.15 kcal/mol	Karton 2007a
0.7	2181.7	HCCH (g) → 2 H (g) + C2 (g)	Δ_rH°(0 K) = 244.65 ± 0.15 kcal/mol	Karton 2007a
0.7	2481.2	CH2CH2 (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = 13.135 ± 0.005 (×1.384) eV	Mahnert 1996
0.7	2481.1	CH2CH2 (g) → [HCCH]+ (g) + H2 (g)	Δ_rH°(0 K) = 13.135 ± 0.005 (×1.384) eV	Malow 1999, est unc
0.7	2157.5	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
0.6	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
0.6	2479.6	HCCH (g) + H2 (g) → CH2CH2 (g)	Δ_rH°(0 K) = -167.71 ± 0.70 kJ/mol	Harding 2007
0.6	2463.5	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 1626.04 ± 0.70 kJ/mol	Harding 2008, Ferguson 2013
0.6	2463.4	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 1626.21 ± 0.70 kJ/mol	Bomble 2006
0.6	2463.11	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 1626.15 ± 0.70 kJ/mol	Harding 2007
0.6	2478.11	HCCH (g) + 2 H2 (g) → CH3CH3 (g)	Δ_rH°(0 K) = -71.01 ± 0.20 kcal/mol	Karton 2007
0.5	2635.10	HCN (g) + C (g) + H (g) → HCCH (g) + N (g)	Δ_rH°(0 K) = -357.48 ± 0.56 kJ/mol	Harding 2008
0.5	2463.6	HCCH (g) → 2 C (g) + 2 H (g)	Δ_rH°(0 K) = 1625.72 ± 0.74 kJ/mol	Harding 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CCH]+ (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
80.3	Acetylene	HCCH (g)	228.88	228.32	± 0.13	kJ/mol	26.0373 ± 0.0016	74-86-2*0
80.3	Acetylene cation	[HCCH]+ (g)	1328.89	1328.22	± 0.13	kJ/mol	26.0367 ± 0.0016	25641-79-6*0
55.4	Ethynyl	CCH (g)	563.76	567.88	± 0.15	kJ/mol	25.0293 ± 0.0016	2122-48-7*0
48.2	Carbon	C (g, quintuplet)	1114.967	1120.114	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
48.2	Carbon	C (g, singlet)	833.335	838.482	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
48.2	Carbon	C (g, triplet)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
48.2	Carbon	C (g)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
48.2	Carbon cation	C+ (g)	1797.857	1803.455	± 0.044	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
48.2	Carbon dication	[C]+2 (g)	4150.474	4155.620	± 0.044	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
48.1	Carbon anion	C- (g)	589.628	594.774	± 0.044	kJ/mol	12.01125 ± 0.00080	14337-00-9*0

Most Influential reactions involving [CCH]+ (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
0.872	2520.5	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.3576 ± 0.0010 eV	Jarvis 1999, Weitzel 2001
0.139	3453.5	[CCCH]+ (g) + C2 (g) → CCC (g) + [CCH]+ (g)	Δ_rH°(0 K) = 19.65 ± 0.8 kcal/mol	Ruscic W1RO
0.097	2520.4	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.360 ± 0.003 eV	Weitzel 1994
0.025	6884.7	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.195 ± 0.040 eV	Ruscic W1RO
0.021	2500.11	CCH (g) → [CCH]+ (g)	Δ_rH°(0 K) = 11.652 ± 0.010 eV	Lau 2005
0.021	2500.1	CCH (g) → [CCH]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.010 eV	Gans 2017, note unc2
0.015	3453.3	[CCCH]+ (g) + C2 (g) → CCC (g) + [CCH]+ (g)	Δ_rH°(0 K) = 22.46 ± 1.3 (×1.834) kcal/mol	Ruscic CBS-n
0.013	3453.4	[CCCH]+ (g) + C2 (g) → CCC (g) + [CCH]+ (g)	Δ_rH°(0 K) = 22.60 ± 1.0 (×2.538) kcal/mol	Ruscic CBS-n
0.011	3453.1	[CCCH]+ (g) + C2 (g) → CCC (g) + [CCH]+ (g)	Δ_rH°(0 K) = 22.84 ± 1.2 (×2.327) kcal/mol	Ruscic G3X
0.011	3453.2	[CCCH]+ (g) + C2 (g) → CCC (g) + [CCH]+ (g)	Δ_rH°(0 K) = 22.89 ± 1.0 (×2.828) kcal/mol	Ruscic G4
0.008	2520.1	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.36 ± 0.01 eV	Dibeler 1973a
0.008	6884.1	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.23 ± 0.04 (×1.756) eV	Okabe 1973
0.007	6884.4	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.228 ± 0.073 eV	Ruscic G4
0.005	6884.6	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.244 ± 0.075 (×1.114) eV	Ruscic CBS-n
0.004	6884.3	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.217 ± 0.093 eV	Ruscic G3X
0.004	6884.5	HCCCN (g) → [CCH]+ (g) + CN (g)	Δ_rH°(0 K) = 18.250 ± 0.099 eV	Ruscic CBS-n
0.001	2500.10	CCH (g) → [CCH]+ (g)	Δ_rH°(0 K) = 11.670 ± 0.040 eV	Ruscic W1RO
0.000	2520.6	HCCH (g) → [CCH]+ (g) + H (g)	Δ_rH°(0 K) = 17.35 ± 0.04 eV	Servais 1995
0.000	2503.8	[CCH]+ (g) → 2 C (g) + H (g)	Δ_rH°(0 K) = -12.16 ± 1.50 kcal/mol	Ruscic W1RO
0.000	2503.4	[CCH]+ (g) → 2 C (g) + H (g)	Δ_rH°(0 K) = -12.41 ± 1.60 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.