Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
AlleneCH2CCH2 (g)C=C=C197.34189.86± 0.26kJ/mol40.0639 ±
0.0024		463-49-0*0

Representative Geometry of CH2CCH2 (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH2CCH2 (g)

The 20 contributors listed below account only for 45.8% of the provenance of ΔfH° of CH2CCH2 (g).
A total of 422 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
8.82369.2 CH3CCH (g) → CH2CCH2 (g) ΔrG°(521.5 K) = 1.580 ± 0.062 kcal/molCordes 1959, 3rd Law
3.42368.14 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -8.78 ± 0.8 kJ/molFerguson 2013, est unc
3.32359.1 CH3CCH (g) + 4 O2 (g) → 3 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -463.131 ± 0.204 kcal/molWagman 1945, Wagman 1945a
3.12367.11 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -8.02 ± 0.20 kcal/molKarton 2009b, Karton 2011
2.92366.1 CH2CCH2 (g) + 2 H2 (g) → CH3CH2CH3 (g) ΔrH°(355.15 K) = -71.295 ± 0.20 (×1.269) kcal/molKistiakowsky 1936
2.4117.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
2.32365.3 CH2CCH2 (g) → 3 C (g) + 4 H (g) ΔrH°(0 K) = 669.37 ± 0.30 kcal/molKarton 2009b, Karton 2011
2.32365.4 CH2CCH2 (g) → 3 C (g) + 4 H (g) ΔrH°(0 K) = 669.33 ± 0.30 kcal/molKarton 2008
2.12367.12 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -32.08 ± 0.8 (×1.269) kJ/molFerguson 2013, est unc
1.92368.11 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.24 ± 0.25 kcal/molKarton 2009b, Karton 2011
1.51779.1 C2H4 (g) + 3 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l) ΔrH°(298.15 K) = -1411.18 ± 0.30 kJ/molRossini 1937
1.42361.12 CH3CCH (g) + C2H6 (g) → CH3CH2CH3 (g) + HCCH (g) ΔrH°(0 K) = 21.92 ± 0.8 kJ/molFerguson 2013, est unc
1.41565.2 CO (g) → C+ (g) + O (g) ΔrH°(0 K) = 22.3713 ± 0.0015 eVNg 2007
1.42367.10 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -7.89 ± 0.30 kcal/molKarton 2011
1.32368.12 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.38 ± 0.3 kcal/molWheeler 2007
1.22362.12 CH3CCH (g) + C2H4 (g) → CH3CHCH2 (g) + HCCH (g) ΔrH°(0 K) = 10.57 ± 0.8 kJ/molFerguson 2013, est unc
1.12363.10 CH3CCH (g) + CH4 (g) → HCCH (g) + C2H6 (g) ΔrH°(0 K) = 33.87 ± 0.8 kJ/molFerguson 2013, est unc
1.12299.1 CH3CHCH2 (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -2057.72 ± 0.62 kJ/molRossini 1937
1.02362.11 CH3CCH (g) + C2H4 (g) → CH3CHCH2 (g) + HCCH (g) ΔrH°(0 K) = 2.30 ± 0.20 kcal/molKarton 2011
0.92371.10 CH3CCH (g) → CH2CCH2 (g) ΔrH°(0 K) = 4.19 ± 0.8 kJ/molFerguson 2013, est unc

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2CCH2 (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    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
71.7 PropyneCH3CCH (g)CC#C192.80185.74± 0.25kJ/mol40.0639 ±
0.0024		74-99-7*0
44.1 EthyleneC2H4 (g)C=C60.9652.45± 0.13kJ/mol28.0532 ±
0.0016		74-85-1*0
44.1 Ethylene cation[C2H4]+ (g)C=[CH2+]1075.281068.07± 0.13kJ/mol28.0526 ±
0.0016		34470-02-5*0
42.7 PropyleneCH3CHCH2 (g)CC=C35.0019.99± 0.22kJ/mol42.0797 ±
0.0024		115-07-1*0
40.9 Carbon atom cationC+ (g)[C+]1797.8541803.452± 0.050kJ/mol12.01015 ±
0.00080		14067-05-1*0
40.9 Carbon atomC (g, singlet)[C]833.332838.478± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*2
40.9 Carbon atomC (g, triplet)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*1
40.9 Carbon atomC (g)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080		7440-44-0*0
40.8 Carbon atom anionC- (g)[C-]589.624594.771± 0.050kJ/mol12.01125 ±
0.00080		14337-00-9*0
38.7 AcetyleneHCCH (g)C#C228.84228.28± 0.14kJ/mol26.0373 ±
0.0016		74-86-2*0

Most Influential reactions involving CH2CCH2 (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
0.5162369.2 CH3CCH (g) → CH2CCH2 (g) ΔrG°(521.5 K) = 1.580 ± 0.062 kcal/molCordes 1959, 3rd Law
0.2382376.9 CH2CCH2 (g) → CH2(CHCH) (g) ΔrH°(0 K) = 22.59 ± 0.25 kcal/molKarton 2008
0.1082368.14 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -8.78 ± 0.8 kJ/molFerguson 2013, est unc
0.0973906.8 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 18.55 ± 0.9 kcal/molRuscic W1RO
0.0932367.11 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -8.02 ± 0.20 kcal/molKarton 2009b, Karton 2011
0.0882385.9 CH2CCH (g) + CH4 (g) → CH2CCH2 (g) + CH3 (g) ΔrH°(0 K) = 14.40 ± 0.3 kcal/molWheeler 2007
0.0783906.4 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 18.73 ± 1.0 kcal/molRuscic G4
0.0783906.7 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 19.09 ± 1.0 kcal/molRuscic CBS-n
0.0653906.3 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 19.95 ± 1.1 kcal/molRuscic G3X
0.0632367.12 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -32.08 ± 0.8 (×1.269) kJ/molFerguson 2013, est unc
0.0632368.11 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.24 ± 0.25 kcal/molKarton 2009b, Karton 2011
0.0552366.1 CH2CCH2 (g) + 2 H2 (g) → CH3CH2CH3 (g) ΔrH°(355.15 K) = -71.295 ± 0.20 (×1.269) kcal/molKistiakowsky 1936
0.0552400.1 CH2CCH2 (g) + [CH3O]- (g) → CH3OH (g) + [CH2CCH]- (g) ΔrG°(298.15 K) = -2.10 ± 0.35 (×2.278) kcal/molRobinson 1995
0.0543906.1 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 19.97 ± 1.2 kcal/molRuscic G3B3
0.0543906.2 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 19.99 ± 1.2 kcal/molRuscic G3
0.0542371.10 CH3CCH (g) → CH2CCH2 (g) ΔrH°(0 K) = 4.19 ± 0.8 kJ/molFerguson 2013, est unc
0.0463906.6 OCCCO (g) + 2 C2H4 (g) → 2 CH2CO (g) + CH2CCH2 (g) ΔrH°(0 K) = 19.01 ± 1.3 kcal/molRuscic CBS-n
0.0432368.12 CH2CCH2 (g) + CH4 (g) → 2 C2H4 (g) ΔrH°(0 K) = -2.38 ± 0.3 kcal/molWheeler 2007
0.0412367.10 CH2CCH2 (g) + C2H6 (g) → CH3CHCH2 (g) + C2H4 (g) ΔrH°(0 K) = -7.89 ± 0.30 kcal/molKarton 2011
0.0412330.8 CH3CCH2 (g) + C2H4 (g) → CH2CCH2 (g) + CH3CH2 (g) ΔrH°(0 K) = 0.98 ± 0.85 kcal/molRuscic 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 21st 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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6   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]
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.