Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Carbon suboxide

Formula: OCCCO (g)

CAS RN: 504-64-3

ATcT ID: 504-64-3*0

SMILES: O=C=C=C=O

InChI: InChI=1S/C3O2/c4-2-1-3-5

InChIKey: GNEVIACKFGQMHB-UHFFFAOYSA-N

Hills Formula: C3O2

2D Image:

Aliases: OCCCO; Carbon suboxide; 1,3-Allenedione; Tricarbon dioxide; 1,2-Propadiene-1,3-dione; Propa-1,2-diene-1,3-dione; Tricarbon oxide; Carbon oxide; 12076-44-7; 12076-45-8; 12076-46-9

Relative Molecular Mass: 68.0309 ± 0.0025

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-94.42	-92.31	± 0.96	kJ/mol

3D Image of OCCCO (g)

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

The 20 contributors listed below account only for 86.4% of the provenance of Δ_fH° of OCCCO (g).
A total of 27 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
20.0	6820.9	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 78.36 ± 2.00 kJ/mol	Klippenstein 2017
14.1	6823.2	OCCCO (cr,l) + 2 O2 (g) → 3 CO2 (g)	Δ_rH°(298.15 K) = -254.12 ± 0.60 kcal/mol	Kybett 1965, note unc3
9.8	6814.9	OCCCO (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 2722.2 ± 3.0 kJ/mol	Klopper 2010a
5.6	6820.8	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 18.55 ± 0.9 kcal/mol	Ruscic W1RO
4.5	6820.7	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 19.09 ± 1.0 kcal/mol	Ruscic CBS-n
4.5	6820.4	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 18.73 ± 1.0 kcal/mol	Ruscic G4
3.7	6820.3	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 19.95 ± 1.1 kcal/mol	Ruscic G3X
2.7	6820.6	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 19.01 ± 1.3 kcal/mol	Ruscic CBS-n
2.3	7784.5	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.91 ± 0.85 kcal/mol	Ruscic W1RO
2.2	6814.8	OCCCO (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 650.27 ± 1.50 kcal/mol	Ruscic W1RO
2.0	7784.1	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -39.20 ± 0.90 kcal/mol	Ruscic G3X
2.0	7784.2	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.16 ± 0.90 kcal/mol	Ruscic G4
2.0	7784.4	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.51 ± 0.90 kcal/mol	Ruscic CBS-n
1.9	6814.4	OCCCO (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 650.55 ± 1.60 kcal/mol	Ruscic G4
1.9	6817.4	[OCCCO]+ (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 404.91 ± 1.60 kcal/mol	Ruscic G4
1.6	6817.3	[OCCCO]+ (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 407.04 ± 1.72 kcal/mol	Ruscic G3X
1.6	7784.3	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.40 ± 1.0 kcal/mol	Ruscic CBS-n
1.1	7781.1	3 CH4 (g) + H2O (g) → CH2CCO (g) + 6 H2 (g)	Δ_rH°(0 K) = 570.44 ± 2.0 kJ/mol	Klippenstein 2017
0.8	6817.8	[OCCCO]+ (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 403.75 ± 1.50 (×1.576) kcal/mol	Ruscic W1RO
0.8	6818.8	[OCCCO]- (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 658.26 ± 1.50 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OCCCO (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
97.6	Carbon suboxide	OCCCO (cr,l)	-131.19	-116.15	± 0.97	kJ/mol	68.0309 ± 0.0025	504-64-3*500
91.6	Carbon suboxide cation	[OCCCO]+ (g)	928.8	932.3	± 1.1	kJ/mol	68.0304 ± 0.0025	151528-67-5*0
53.8	3-Oxo-1,2-propadienylidene	CCCO (g)	330.4	336.4	± 1.8	kJ/mol	52.0315 ± 0.0024	11127-17-6*0
35.9	Propadienone	CH2CCO (g)	132.21	130.57	± 0.61	kJ/mol	54.0474 ± 0.0024	61244-93-7*0
27.4	3-Oxo-1,2-propadienylidene anion	[CCCO]- (g)	224.4	230.2	± 3.5	kJ/mol	52.0320 ± 0.0024	109292-50-4*0
25.1	3-Oxo-1,2-propadien-1-ylium-1-yl	[CCCO]+ (g)	1380.4	1385.7	± 3.8	kJ/mol	52.0310 ± 0.0024	151455-13-9*0
24.6	Carbon suboxide anion	[OCCCO]- (g)	-131.2	-127.7	± 2.5	kJ/mol	68.0314 ± 0.0025	109362-94-9*0
18.4	3-Oxo-1,2-propadien-1-yl	HCCCO (g)	290.34	292.85	± 0.95	kJ/mol	53.0394 ± 0.0024	1198096-74-0*0
16.2	2-Propynal	CHCCHO (g)	135.51	133.34	± 0.87	kJ/mol	54.0474 ± 0.0024	624-67-9*0
12.9	Ketene	CH2CO (g)	-45.34	-48.40	± 0.11	kJ/mol	42.0367 ± 0.0016	463-51-4*0

Most Influential reactions involving OCCCO (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
0.994	6822.1	OCCCO (cr,l) → OCCCO (g)	Δ_rH°(230 K) = 6.421 ± 0.05 kcal/mol	McDougall 1965, est unc
0.730	6815.1	OCCCO (g) → [OCCCO]+ (g)	Δ_rH°(0 K) = 10.605 ± 0.005 eV	Rabalais 1972, est unc
0.244	6816.9	[OCCCO]- (g) → OCCCO (g)	Δ_rH°(0 K) = 0.347 ± 0.050 eV	Ruscic W1RO
0.223	6820.9	OCCCO (g) + 2 CH2CH2 (g) → 2 CH2CO (g) + CH2CCH2 (g)	Δ_rH°(0 K) = 78.36 ± 2.00 kJ/mol	Klippenstein 2017
0.182	6815.2	OCCCO (g) → [OCCCO]+ (g)	Δ_rH°(0 K) = 10.60 ± 0.01 eV	Baker 1968b, est unc
0.176	8109.5	OCCCO (g) + CO (g) → CCCO (g) + CO2 (g)	Δ_rH°(0 K) = 34.93 ± 0.85 kcal/mol	Ruscic W1RO
0.164	6816.5	[OCCCO]- (g) → OCCCO (g)	Δ_rH°(0 K) = 0.429 ± 0.061 eV	Ruscic G4
0.157	8109.1	OCCCO (g) + CO (g) → CCCO (g) + CO2 (g)	Δ_rH°(0 K) = 34.38 ± 0.90 kcal/mol	Ruscic G3X
0.157	8109.4	OCCCO (g) + CO (g) → CCCO (g) + CO2 (g)	Δ_rH°(0 K) = 35.07 ± 0.90 kcal/mol	Ruscic CBS-n
0.157	8109.2	OCCCO (g) + CO (g) → CCCO (g) + CO2 (g)	Δ_rH°(0 K) = 34.26 ± 0.90 kcal/mol	Ruscic G4
0.127	8109.3	OCCCO (g) + CO (g) → CCCO (g) + CO2 (g)	Δ_rH°(0 K) = 34.71 ± 1.00 kcal/mol	Ruscic CBS-n
0.117	7784.5	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.91 ± 0.85 kcal/mol	Ruscic W1RO
0.105	7784.1	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -39.20 ± 0.90 kcal/mol	Ruscic G3X
0.105	7784.2	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.16 ± 0.90 kcal/mol	Ruscic G4
0.105	7784.4	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.51 ± 0.90 kcal/mol	Ruscic CBS-n
0.100	6814.9	OCCCO (g) → 3 C (g) + 2 O (g)	Δ_rH°(0 K) = 2722.2 ± 3.0 kJ/mol	Klopper 2010a
0.085	7784.3	2 CH2CCO (g) → CH2CCH2 (g) + OCCCO (g)	Δ_rH°(0 K) = -38.40 ± 1.0 kcal/mol	Ruscic CBS-n
0.084	6816.4	[OCCCO]- (g) → OCCCO (g)	Δ_rH°(0 K) = 0.320 ± 0.085 eV	Ruscic G3X
0.075	6816.8	[OCCCO]- (g) → OCCCO (g)	Δ_rH°(0 K) = 0.381 ± 0.090 eV	Ruscic CBS-n
0.072	6816.7	[OCCCO]- (g) → OCCCO (g)	Δ_rH°(0 K) = 0.390 ± 0.092 eV	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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.