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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
CyclopropaneCH2(CH2CH2) (g)C1CC170.9853.86± 0.41kJ/mol42.0797 ±
0.0024		75-19-4*0

Representative Geometry of CH2(CH2CH2) (g)

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Top contributors to the provenance of ΔfH° of CH2(CH2CH2) (g)

The 20 contributors listed below account only for 82.7% of the provenance of ΔfH° of CH2(CH2CH2) (g).
A total of 47 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
52.02675.1 CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -2091.30 ± 0.54 kJ/molKnowlton 1949
18.52676.12 CH2(CH2CH2) (g) → CH3CHCH2 (g) ΔrH°(0 K) = -8.76 ± 0.2 kcal/molAllen 2016, est unc
1.3118.2 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
1.02672.11 CH2(CH2CH2) (g) → 3 C (g) + 6 H (g) ΔrH°(0 K) = 802.66 ± 0.9 kcal/molFeller 2008
0.83044.5 CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g) ΔrH°(0 K) = 1.16 ± 0.9 kcal/molRuscic W1RO
0.82675.2 CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -499.2 ± 1 kcal/molThomsen 1882, Knowlton 1949, est unc
0.72672.3 CH2(CH2CH2) (g) → 3 C (g) + 6 H (g) ΔrH°(0 K) = 802.16 ± 1.1 kcal/molRuscic G3X
0.73044.2 CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g) ΔrH°(0 K) = 0.80 ± 1.0 kcal/molRuscic G4
0.73044.4 CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g) ΔrH°(0 K) = 1.07 ± 1.0 kcal/molRuscic CBS-n
0.62716.5 CH2CHCH2 (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CHCH3 (g) ΔrH°(0 K) = 18.74 ± 0.85 kcal/molRuscic W1RO
0.62716.4 CH2CHCH2 (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CHCH3 (g) ΔrH°(0 K) = 19.26 ± 0.9 kcal/molRuscic CBS-n
0.62716.1 CH2CHCH2 (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CHCH3 (g) ΔrH°(0 K) = 19.70 ± 0.9 kcal/molRuscic G3X
0.62716.2 CH2CHCH2 (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CHCH3 (g) ΔrH°(0 K) = 18.84 ± 0.9 kcal/molRuscic G4
0.53044.1 CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g) ΔrH°(0 K) = 1.13 ± 1.1 kcal/molRuscic G3X
0.52676.9 CH2(CH2CH2) (g) → CH3CHCH2 (g) ΔrH°(0 K) = -8.50 ± 1.2 kcal/molRuscic W1RO
0.52710.1 CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g) ΔrH°(0 K) = 11.52 ± 0.05 eVButtrill 1975, est unc
0.42716.3 CH2CHCH2 (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CHCH3 (g) ΔrH°(0 K) = 19.87 ± 1.0 kcal/molRuscic CBS-n
0.42676.5 CH2(CH2CH2) (g) → CH3CHCH2 (g) ΔrH°(0 K) = -8.59 ± 1.3 kcal/molRuscic G4
0.42676.8 CH2(CH2CH2) (g) → CH3CHCH2 (g) ΔrH°(0 K) = -8.17 ± 1.3 kcal/molRuscic CBS-n
0.43044.3 CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g) ΔrH°(0 K) = 1.17 ± 1.3 kcal/molRuscic CBS-n

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2(CH2CH2) (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
75.6 CyclopropaneCH2(CH2CH2) (l)C1CC141.4235.74± 0.54kJ/mol42.0797 ±
0.0024		75-19-4*500
23.1 PropeneCH3CHCH2 (g)CC=C34.9419.94± 0.21kJ/mol42.0797 ±
0.0024		115-07-1*0
23.1 Propylene cation[CH3CHCH2]+ (g)CC=[CH2+]975.23961.70± 0.21kJ/mol42.0792 ±
0.0024		34504-10-4*0
20.2 Allyl anion[CH2CHCH2]- (g)C=C[CH2-]134.14123.13± 0.24kJ/mol41.0723 ±
0.0024		1724-46-5*0
20.1 PropaneCH3CH2CH3 (g)CCC-82.73-105.01± 0.18kJ/mol44.0956 ±
0.0025		74-98-6*0
18.1 Cyclopropane cation[CH2(CH2CH2)]+ (g)C1[CH2+]C11022.31006.9± 1.6kJ/mol42.0792 ±
0.0024		34496-93-0*0
17.5 WaterH2O (cr,l)O-286.301-285.829± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*500
17.5 WaterH2O (l)O-285.829± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*590
17.5 Oxonium[H3O]+ (aq)[OH3+]-285.829± 0.027kJ/mol19.02267 ±
0.00037		13968-08-6*800
17.5 WaterH2O (l, eq.press.)O-285.831± 0.027kJ/mol18.01528 ±
0.00033		7732-18-5*589

Most Influential reactions involving CH2(CH2CH2) (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
0.7082678.3 CH2(CH2CH2) (l) → CH2(CH2CH2) (g) ΔrH°(240.30 K) = 4.793 ± 0.10 kcal/molRuehrwein 1946, est unc
0.5452675.1 CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -2091.30 ± 0.54 kJ/molKnowlton 1949
0.2402676.12 CH2(CH2CH2) (g) → CH3CHCH2 (g) ΔrH°(0 K) = -8.76 ± 0.2 kcal/molAllen 2016, est unc
0.1552673.2 CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g) ΔrH°(0 K) = 9.86 ± 0.04 eVLias 1984, est unc
0.1552673.11 CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g) ΔrH°(0 K) = 9.857 ± 0.040 eVRuscic W1RO
0.1492678.1 CH2(CH2CH2) (l) → CH2(CH2CH2) (g) ΔrH°(298.15 K) = 18.11 ± 0.91 kJ/molMajer 1985
0.1492753.5 CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH2(CH2CH2) (g) ΔrH°(0 K) = -10.67 ± 0.85 kcal/molRuscic W1RO
0.1332753.4 CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH2(CH2CH2) (g) ΔrH°(0 K) = -10.71 ± 0.90 kcal/molRuscic CBS-n
0.1332753.1 CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH2(CH2CH2) (g) ΔrH°(0 K) = -10.51 ± 0.90 kcal/molRuscic G3X
0.1332753.2 CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH2(CH2CH2) (g) ΔrH°(0 K) = -10.66 ± 0.90 kcal/molRuscic G4
0.1163049.5 CH3CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH(CH3)3 (g) ΔrH°(0 K) = 0.10 ± 0.85 kcal/molRuscic W1RO
0.1132678.2 CH2(CH2CH2) (l) → CH2(CH2CH2) (g) ΔrH°(298.15 K) = 4.34 ± 0.25 kcal/molLin 1970, est unc
0.1072753.3 CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH2(CH2CH2) (g) ΔrH°(0 K) = -10.63 ± 1.0 kcal/molRuscic CBS-n
0.1052696.5 CH2CH2CH2 (g, triplet) → CH2(CH2CH2) (g) ΔrH°(0 K) = -59.43 ± 1.2 kcal/molRuscic W1RO
0.1043049.1 CH3CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH(CH3)3 (g) ΔrH°(0 K) = 0.06 ± 0.90 kcal/molRuscic G3X
0.1043049.2 CH3CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH(CH3)3 (g) ΔrH°(0 K) = -0.07 ± 0.90 kcal/molRuscic G4
0.1043049.4 CH3CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH(CH3)3 (g) ΔrH°(0 K) = 0.11 ± 0.90 kcal/molRuscic CBS-n
0.0992673.3 CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g) ΔrH°(0 K) = 9.90 ± 0.05 eVTraeger 1984, est unc
0.0972673.1 CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g) ΔrH°(0 K) = 9.91 ± 0.03 (×1.682) eVKrassig 1974
0.0892696.2 CH2CH2CH2 (g, triplet) → CH2(CH2CH2) (g) ΔrH°(0 K) = -59.28 ± 1.3 kcal/molRuscic G4
References (for your convenience, also available in RIS and BibTex format)
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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5   J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
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.