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].

Acetylium

Formula: [CH3CO]+ (g)

CAS RN: 15762-07-9

ATcT ID: 15762-07-9*0

SMILES: C[C+]=O

InChI: InChI=1S/C2H3O/c1-2-3/h1H3/q+1

InChIKey: TWAOQVMPIYQPKG-UHFFFAOYSA-N

Hills Formula: C2H3O1+

2D Image:

Aliases: [CH3CO]+; Acetylium; Acetylium ion; Acetylium cation; Acetylium ion (1+); Acetyl cation; Acetyl ion (1+); Methylcarbonyl cation; Methylcarbonyl ion (1+); 1-Oxoethylium; 1-Oxoethylium ion; 1-Oxoethylium cation; 1-Oxoethylium ion (1+); [CH3-C=O]+; CH3CO+

Relative Molecular Mass: 43.0441 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
666.68	659.39	± 0.42	kJ/mol

3D Image of [CH3CO]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CO]+ (g)

The 20 contributors listed below account only for 79.8% of the provenance of Δ_fH° of [CH3CO]+ (g).
A total of 69 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
31.2	7429.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
17.4	5094.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
4.6	7611.1	CH3C(O)C(O)CH3 (cr,l) → CH3C(O)C(O)CH3 (g)	Δ_rH°(298.15 K) = 9.25 ± 0.25 kcal/mol	Nicholson 1954
4.2	7616.1	CH3C(O)C(O)CH3 (g) → CH3CO (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 10.090 ± 0.006 eV	Fogleman 2004
4.1	4335.1	CH3CO (g) → [CH3CO]+ (g)	Δ_rH°(0 K) = 6.95 ± 0.02 eV	Zamanpour 2008
3.1	4995.2	CH3CH(OH)CH3 (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -479.39 ± 0.10 kcal/mol	Snelson 1961
2.8	7429.3	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.516 ± 0.020 eV	Rennie 2006, AE corr, note unc3
2.7	5094.1	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Traeger 1982, AE corr, est unc
1.4	7429.2	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.563 ± 0.010 (×2.828) eV	Fogleman 2004
1.0	4335.9	CH3CO (g) → [CH3CO]+ (g)	Δ_rH°(0 K) = 6.966 ± 0.040 eV	Ruscic W1RO
1.0	7610.1	CH3C(O)C(O)CH3 (cr,l) + 9/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -493.82 ± 0.19 kcal/mol	Nicholson 1954, mw conversion
0.9	7957.1	CH3C(O)NH2 (g) → [CH3CO]+ (g) + NH2 (g)	Δ_rH°(0 K) = 11.183 ± 0.042 eV	Bodi 2019
0.9	7610.2	CH3C(O)C(O)CH3 (cr,l) + 9/2 O2 (g) → 4 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -493.57 ± 0.20 kcal/mol	Parks 1954, mw conversion
0.8	7611.2	CH3C(O)C(O)CH3 (cr,l) → CH3C(O)C(O)CH3 (g)	Δ_rH°(298.15 K) = 8.6 ± 0.5 (×1.139) kcal/mol	Springall 1954, est unc
0.6	5098.4	CH3C(O)OH (cr,l) → CH3C(O)OH (g)	Δ_rH°(298.15 K) = 50.3 ± 1.0 kJ/mol	Verevkin 2000, note unc
0.5	4995.1	CH3CH(OH)CH3 (cr,l) + 9/2 O2 (g) → 3 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -479.25 ± 0.24 kcal/mol	Parks 1950a, mw conversion
0.5	7614.5	CH3C(O)C(O)CH3 (g) + 2 CH3 (g) → 2 CH3CO (g) + CH3CH3 (g)	Δ_rH°(0 K) = -15.45 ± 0.9 kcal/mol	Ruscic W1RO
0.4	5088.11	CH3C(O)OH (g, syn) → 2 C (g) + 4 H (g) + 2 O (g)	Δ_rH°(0 K) = 764.37 ± 0.30 kcal/mol	Karton 2011, Karton 2017
0.4	7429.4	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.55 ± 0.05 eV	Trott 1978, note acetone
0.4	4337.8	[CH3CO]+ (g) → 2 C (g) + 3 H (g) + O (g)	Δ_rH°(0 K) = 394.72 ± 1.50 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CO]+ (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
50.9	2,3-Butanedione	CH3C(O)C(O)CH3 (g)	-310.68	-327.24	± 0.62	kJ/mol	86.0892 ± 0.0033	431-03-8*0
35.3	Acetone	CH3C(O)CH3 (g)	-199.94	-216.88	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*0
35.2	Acetone	CH3C(O)CH3 (cr,l)	-244.54	-247.66	± 0.26	kJ/mol	58.0791 ± 0.0025	67-64-1*500
33.6	2-Propanol	CH3CH(OH)CH3 (g)	-248.62	-272.71	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*0
32.7	2-Propanol	CH3CH(OH)CH3 (cr,l)	-305.34	-318.15	± 0.26	kJ/mol	60.0950 ± 0.0025	67-63-0*500
26.9	Acetic acid	CH3C(O)OH (g, syn)	-418.50	-432.67	± 0.35	kJ/mol	60.0520 ± 0.0017	64-19-7*1
26.9	Acetic acid	CH3C(O)OH (g)	-418.50	-432.67	± 0.35	kJ/mol	60.0520 ± 0.0017	64-19-7*0
17.1	2,3-Butanedione	CH3C(O)C(O)CH3 (cr,l)		-365.58	± 0.53	kJ/mol	86.0892 ± 0.0033	431-03-8*500
16.3	Acetic acid	CH3C(O)OH (g, anti)	-397.70	-412.11	± 0.51	kJ/mol	60.0520 ± 0.0017	64-19-7*2
11.7	Acetate	[CH3C(O)O]- (g)	-495.96	-505.09	± 0.79	kJ/mol	59.0446 ± 0.0017	71-50-1*0

Most Influential reactions involving [CH3CO]+ (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
0.711	7616.1	CH3C(O)C(O)CH3 (g) → CH3CO (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 10.090 ± 0.006 eV	Fogleman 2004
0.479	7429.1	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.532 ± 0.006 eV	Bodi 2015
0.359	5094.2	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.641 ± 0.008 eV	Shuman 2010
0.079	4344.5	[CH3CO]+ (g) → [CH2(CHO)]+ (g, singlet)	Δ_rH°(0 K) = 55.80 ± 1.2 kcal/mol	Ruscic W1RO
0.067	4344.4	[CH3CO]+ (g) → [CH2(CHO)]+ (g, singlet)	Δ_rH°(0 K) = 56.31 ± 1.3 kcal/mol	Ruscic CBS-n
0.067	4344.2	[CH3CO]+ (g) → [CH2(CHO)]+ (g, singlet)	Δ_rH°(0 K) = 55.87 ± 1.3 kcal/mol	Ruscic G4
0.063	4335.1	CH3CO (g) → [CH3CO]+ (g)	Δ_rH°(0 K) = 6.95 ± 0.02 eV	Zamanpour 2008
0.058	4344.1	[CH3CO]+ (g) → [CH2(CHO)]+ (g, singlet)	Δ_rH°(0 K) = 56.48 ± 1.4 kcal/mol	Ruscic G3X
0.057	4343.5	[CH3CO]+ (g) → [CH2CHO]+ (g, triplet)	Δ_rH°(0 K) = 84.53 ± 1.50 kcal/mol	Ruscic W1RO
0.057	5094.1	CH3C(O)OH (g) → OH (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 11.62 ± 0.02 eV	Traeger 1982, AE corr, est unc
0.050	4343.3	[CH3CO]+ (g) → [CH2CHO]+ (g, triplet)	Δ_rH°(0 K) = 84.62 ± 1.6 kcal/mol	Ruscic CBS-n
0.050	4343.4	[CH3CO]+ (g) → [CH2CHO]+ (g, triplet)	Δ_rH°(0 K) = 84.88 ± 1.60 kcal/mol	Ruscic CBS-n
0.050	4343.2	[CH3CO]+ (g) → [CH2CHO]+ (g, triplet)	Δ_rH°(0 K) = 83.94 ± 1.60 kcal/mol	Ruscic G4
0.044	4344.3	[CH3CO]+ (g) → [CH2(CHO)]+ (g, singlet)	Δ_rH°(0 K) = 55.72 ± 1.6 kcal/mol	Ruscic CBS-n
0.043	4343.1	[CH3CO]+ (g) → [CH2CHO]+ (g, triplet)	Δ_rH°(0 K) = 84.29 ± 1.72 kcal/mol	Ruscic G3X
0.043	7429.3	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.516 ± 0.020 eV	Rennie 2006, AE corr, note unc3
0.028	7957.1	CH3C(O)NH2 (g) → [CH3CO]+ (g) + NH2 (g)	Δ_rH°(0 K) = 11.183 ± 0.042 eV	Bodi 2019
0.021	7429.2	CH3C(O)CH3 (g) → [CH3CO]+ (g) + CH3 (g)	Δ_rH°(0 K) = 10.563 ± 0.010 (×2.828) eV	Fogleman 2004
0.016	7616.6	CH3C(O)C(O)CH3 (g) → CH3CO (g) + [CH3CO]+ (g)	Δ_rH°(0 K) = 10.116 ± 0.040 eV	Ruscic W1RO
0.015	4335.9	CH3CO (g) → [CH3CO]+ (g)	Δ_rH°(0 K) = 6.966 ± 0.040 eV	Ruscic W1RO

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.