Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Propadienone

Formula: CH2CCO (g)

CAS RN: 61244-93-7

ATcT ID: 61244-93-7*0

SMILES: C=C=C=O

InChI: InChI=1S/C3H2O/c1-2-3-4/h1H2

InChIKey: TURAMGVWNUTQKH-UHFFFAOYSA-N

Hills Formula: C3H2O1

2D Image:

Aliases: CH2CCO; Propadienone; 1,2-Propadien-1-one; Methyleneketene; Propa-1,2-dien-3-one

Relative Molecular Mass: 54.0474 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
132.12	130.48	± 0.61	kJ/mol

3D Image of CH2CCO (g)

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Top contributors to the provenance of Δ_fH° of CH2CCO (g)

The 20 contributors listed below account only for 57.9% of the provenance of Δ_fH° of CH2CCO (g).
A total of 99 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
8.8	7320.1	3 CH4 (g) + H2O (g) → CH2CCO (g) + 6 H2 (g)	Δ_rH°(0 K) = 570.44 ± 2.0 kJ/mol	Klippenstein 2017
4.7	7323.5	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.91 ± 0.85 kcal/mol	Ruscic W1RO
4.2	7323.2	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.16 ± 0.90 kcal/mol	Ruscic G4
4.2	7323.4	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.51 ± 0.90 kcal/mol	Ruscic CBS-n
4.2	7323.1	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -39.20 ± 0.90 kcal/mol	Ruscic G3X
3.6	7327.1	3 CH4 (g) + H2O (g) → CHCCHO (g) + 6 H2 (g)	Δ_rH°(0 K) = 573.75 ± 2.0 kJ/mol	Klippenstein 2017
3.4	7323.3	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.40 ± 1.0 kcal/mol	Ruscic CBS-n
2.3	7321.5	CH2CCO (g) + CH2CH2 (g) → CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = -10.18 ± 0.85 kcal/mol	Ruscic W1RO
2.2	6493.9	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 78.36 ± 2.00 kJ/mol	Klippenstein 2017
2.2	6496.2	OCCCO (cr,l) + 2 O2 (g) → 3 CO2 (g)	Δ_rH°(298.15 K) = -254.12 ± 0.60 kcal/mol	Kybett 1965, note unc3
2.1	7322.5	CH2CCO (g) + CH4 (g) → CH2CCH2 (g) + CH2O (g)	Δ_rH°(0 K) = 5.75 ± 0.9 kcal/mol	Ruscic W1RO
2.0	7321.4	CH2CCO (g) + CH2CH2 (g) → CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = -9.70 ± 0.90 kcal/mol	Ruscic CBS-n
2.0	7321.1	CH2CCO (g) + CH2CH2 (g) → CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = -9.62 ± 0.90 kcal/mol	Ruscic G3X
2.0	7321.2	CH2CCO (g) + CH2CH2 (g) → CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = -9.72 ± 0.90 kcal/mol	Ruscic G4
1.7	7322.4	CH2CCO (g) + CH4 (g) → CH2CCH2 (g) + CH2O (g)	Δ_rH°(0 K) = 7.22 ± 1.0 kcal/mol	Ruscic CBS-n
1.7	7322.2	CH2CCO (g) + CH4 (g) → CH2CCH2 (g) + CH2O (g)	Δ_rH°(0 K) = 5.81 ± 1.0 kcal/mol	Ruscic G4
1.6	7321.3	CH2CCO (g) + CH2CH2 (g) → CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = -9.70 ± 1.00 kcal/mol	Ruscic CBS-n
1.4	7173.5	CH3CHCO (g) + CH2CCH2 (g) → CH2CCO (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 5.94 ± 0.85 kcal/mol	Ruscic W1RO
1.4	7322.1	CH2CCO (g) + CH4 (g) → CH2CCH2 (g) + CH2O (g)	Δ_rH°(0 K) = 6.56 ± 1.1 kcal/mol	Ruscic G3X
1.3	7173.2	CH3CHCO (g) + CH2CCH2 (g) → CH2CCO (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 5.64 ± 0.90 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CCO (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
51.4	3-Oxo-1,2-propadien-1-yl	HCCCO (g)	290.30	292.81	± 0.95	kJ/mol	53.0394 ± 0.0024	1198096-74-0*0
45.1	2-Propynal	CHCCHO (g)	135.38	133.21	± 0.88	kJ/mol	54.0474 ± 0.0024	624-67-9*0
37.6	Carbon suboxide	OCCCO (g)	-94.5	-92.4	± 1.0	kJ/mol	68.0309 ± 0.0025	504-64-3*0
36.8	Carbon suboxide	OCCCO (cr,l)	-131.3	-116.2	± 1.1	kJ/mol	68.0309 ± 0.0025	504-64-3*500
34.7	Carbon suboxide cation	[OCCCO]+ (g)	928.7	932.2	± 1.1	kJ/mol	68.0304 ± 0.0025	151528-67-5*0
33.8	2-Propynal cation	[CHCCHO]+ (g)	1168.2	1167.1	± 1.2	kJ/mol	54.0468 ± 0.0024	100815-70-1*0
33.6	Formylethynyl	CCCHO (g)	468.4	470.3	± 1.3	kJ/mol	53.0394 ± 0.0024	277743-00-7*0
29.3	1,2-Propadien-1-one cation	[CH2CCO]+ (g)	1012.7	1011.2	± 1.8	kJ/mol	54.0468 ± 0.0024	87612-93-9*0
26.1	Allene	CH2CCH2 (g)	197.39	189.93	± 0.23	kJ/mol	40.0639 ± 0.0024	463-49-0*0
26.0	Allene cation	[CH2CCH2]+ (g)	1132.18	1125.03	± 0.23	kJ/mol	40.0633 ± 0.0024	65812-77-3*0

Most Influential reactions involving CH2CCO (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
0.381	7317.5	[CH2CCO]- (g) → CH2CCO (g)	Δ_rH°(0 K) = 0.846 ± 0.050 eV	Ruscic W1RO
0.256	7317.2	[CH2CCO]- (g) → CH2CCO (g)	Δ_rH°(0 K) = 0.870 ± 0.061 eV	Ruscic G4
0.195	7316.7	CH2CCO (g) → [CH2CCO]+ (g)	Δ_rH°(0 K) = 9.129 ± 0.040 eV	Ruscic W1RO
0.168	7340.6	HCCCO (g) + CH2O (g) → CH2CCO (g) + HCO (g)	Δ_rH°(0 K) = -11.70 ± 2.0 kJ/mol	Klippenstein 2017
0.168	7339.6	CH2CCO (g) → HCCCO (g) + H (g)	Δ_rH°(0 K) = 374.26 ± 2.0 kJ/mol	Klippenstein 2017
0.163	7328.6	CHCCHO (g) → CH2CCO (g)	Δ_rH°(0 K) = -3.31 ± 2.0 kJ/mol	Klippenstein 2017
0.132	7317.1	[CH2CCO]- (g) → CH2CCO (g)	Δ_rH°(0 K) = 0.834 ± 0.085 eV	Ruscic G3X
0.125	7316.2	CH2CCO (g) → [CH2CCO]+ (g)	Δ_rH°(0 K) = 9.15 ± 0.05 eV	McNaughton 1985, est unc
0.125	7316.1	CH2CCO (g) → [CH2CCO]+ (g)	Δ_rH°(0 K) = 9.12 ± 0.05 eV	Terlouw 1983
0.120	7952.5	OCC(CHCHCHCH) (g) + CH2CCH2 (g) → CH2CCO (g) + CH2C(CHCHCHCH) (g)	Δ_rH°(0 K) = 11.69 ± 0.85 kcal/mol	Ruscic W1RO
0.120	7323.5	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.91 ± 0.85 kcal/mol	Ruscic W1RO
0.117	7317.4	[CH2CCO]- (g) → CH2CCO (g)	Δ_rH°(0 K) = 0.858 ± 0.090 eV	Ruscic CBS-n
0.112	7317.3	[CH2CCO]- (g) → CH2CCO (g)	Δ_rH°(0 K) = 0.868 ± 0.092 eV	Ruscic CBS-n
0.107	7952.1	OCC(CHCHCHCH) (g) + CH2CCH2 (g) → CH2CCO (g) + CH2C(CHCHCHCH) (g)	Δ_rH°(0 K) = 11.77 ± 0.90 kcal/mol	Ruscic G3X
0.107	7952.2	OCC(CHCHCHCH) (g) + CH2CCH2 (g) → CH2CCO (g) + CH2C(CHCHCHCH) (g)	Δ_rH°(0 K) = 11.66 ± 0.90 kcal/mol	Ruscic G4
0.107	7952.4	OCC(CHCHCHCH) (g) + CH2CCH2 (g) → CH2CCO (g) + CH2C(CHCHCHCH) (g)	Δ_rH°(0 K) = 12.14 ± 0.90 kcal/mol	Ruscic CBS-n
0.107	7323.2	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.16 ± 0.90 kcal/mol	Ruscic G4
0.107	7323.1	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -39.20 ± 0.90 kcal/mol	Ruscic G3X
0.107	7323.4	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.51 ± 0.90 kcal/mol	Ruscic CBS-n
0.096	7168.5	CH3C(CO)CH3 (g) + CH2CCH2 (g) → CH2CCO (g) + CH2C(CH3)2 (g)	Δ_rH°(0 K) = 3.01 ± 0.85 kcal/mol	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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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 [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.