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

This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
Ethane cation[C2H6]+ (g)C[CH3+]1043.261029.25± 0.59kJ/mol30.0685 ±
0.0017
34488-65-8*0

Representative Geometry of [C2H6]+ (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of [C2H6]+ (g)

The 11 contributors listed below account for 90.3% of the provenance of ΔfH° of [C2H6]+ (g).

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
68.41717.6 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.521 ± 0.007 eVNicholson 1965
8.31717.3 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.51 ± 0.02 eVDewar 1969a, est unc
3.71717.8 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.52 ± 0.03 eVChupka 1967, est unc
3.51717.5 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.49 ± 0.02 (×1.542) eVAl-Joboury 1964, est unc
2.01717.1 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.56 ± 0.02 (×2) eVBaker 1968a, est unc
0.81720.6 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 401.87 ± 1.50 kcal/molRuscic W1RO
0.71722.1 C2H6 (g) + 7/2 O2 (g) → 2 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -1560.68 ± 0.25 kJ/molPittam 1972
0.71720.3 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.30 ± 1.60 kcal/molRuscic G4
0.61720.2 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.12 ± 1.72 kcal/molRuscic G3X
0.61718.3 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.519 ± 0.073 eVRuscic G4
0.51720.1 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.11 ± 1.86 kcal/molRuscic G3B3

Top 10 species with enthalpies of formation correlated to the ΔfH° of [C2H6]+ (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
23.1 Propane cation[CH3CH2CH3]+ (g)CC[CH3+]974.5954.6± 1.6kJ/mol44.0951 ±
0.0025
34479-70-4*0
22.0 EthaneC2H6 (g)CC-68.29-83.91± 0.14kJ/mol30.0690 ±
0.0017
74-84-0*0
14.6 EthyleneC2H4 (g)C=C60.9652.45± 0.13kJ/mol28.0532 ±
0.0016
74-85-1*0
14.6 Ethylene cation[C2H4]+ (g)C=[CH2+]1075.281068.07± 0.13kJ/mol28.0526 ±
0.0016
34470-02-5*0
13.2 PropaneCH3CH2CH3 (g)CCC-82.75-105.03± 0.19kJ/mol44.0956 ±
0.0025
74-98-6*0
9.9 PropyleneCH3CHCH2 (g)CC=C35.0019.99± 0.22kJ/mol42.0797 ±
0.0024
115-07-1*0
9.5 iso-Propylium[CH3CHCH3]+ (g)C[CH+]C822.88805.62± 0.26kJ/mol43.0871 ±
0.0024
19252-53-0*0
8.9 Carbon atomC (g)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*0
8.9 Carbon atomC (g, triplet)[C]711.401716.886± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*1
8.9 Carbon atomC (g, singlet)[C]833.332838.478± 0.050kJ/mol12.01070 ±
0.00080
7440-44-0*2

Most Influential reactions involving [C2H6]+ (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
0.7211717.6 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.521 ± 0.007 eVNicholson 1965
0.1652269.2 [CH3CH2CH3]+ (g) C2H6 (g) → CH3CH2CH3 (g) [C2H6]+ (g) ΔrH°(0 K) = 0.580 ± 0.039 eVRuscic G3X
0.1452269.3 [CH3CH2CH3]+ (g) C2H6 (g) → CH3CH2CH3 (g) [C2H6]+ (g) ΔrH°(0 K) = 0.596 ± 0.039 (×1.067) eVRuscic G4
0.1362269.4 [CH3CH2CH3]+ (g) C2H6 (g) → CH3CH2CH3 (g) [C2H6]+ (g) ΔrH°(0 K) = 0.574 ± 0.043 eVRuscic CBS-n
0.1362269.1 [CH3CH2CH3]+ (g) C2H6 (g) → CH3CH2CH3 (g) [C2H6]+ (g) ΔrH°(0 K) = 0.561 ± 0.043 eVRuscic G3B3
0.0881717.3 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.51 ± 0.02 eVDewar 1969a, est unc
0.0391717.8 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.52 ± 0.03 eVChupka 1967, est unc
0.0371717.5 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.49 ± 0.02 (×1.542) eVAl-Joboury 1964, est unc
0.0342269.5 [CH3CH2CH3]+ (g) C2H6 (g) → CH3CH2CH3 (g) [C2H6]+ (g) ΔrH°(0 K) = 0.479 ± 0.035 (×2.43) eVRuscic W1RO
0.0221717.1 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.56 ± 0.02 (×2) eVBaker 1968a, est unc
0.0081720.6 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 401.87 ± 1.50 kcal/molRuscic W1RO
0.0071720.3 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.30 ± 1.60 kcal/molRuscic G4
0.0061720.2 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.12 ± 1.72 kcal/molRuscic G3X
0.0061718.3 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.519 ± 0.073 eVRuscic G4
0.0051720.1 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 400.11 ± 1.86 kcal/molRuscic G3B3
0.0041720.4 [C2H6]+ (g) → 2 C (g) + 6 H (g) ΔrH°(0 K) = 399.76 ± 2.16 kcal/molRuscic CBS-n
0.0041718.2 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.532 ± 0.093 eVRuscic G3X
0.0031718.1 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.533 ± 0.095 eVRuscic G3B3
0.0031718.4 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.526 ± 0.099 eVRuscic CBS-n
0.0031717.9 C2H6 (g) → [C2H6]+ (g) ΔrH°(0 K) = 11.5 ± 0.1 eVMackie 2002


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. 1.122b 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   T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
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]

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 [7]).
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.