Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Allyl

Formula: CH2CHCH2 (g)

CAS RN: 1981-80-2

ATcT ID: 1981-80-2*0

SMILES: C=C[CH2]

InChI: InChI=1S/C3H5/c1-3-2/h3H,1-2H2

InChIKey: RMRFFCXPLWYOOY-UHFFFAOYSA-N

Hills Formula: C3H5

2D Image:

Aliases: CH2CHCH2; Allyl; 1-Propen-3-yl; 3-Propenyl; Allyl radical

Relative Molecular Mass: 41.0718 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
179.90	168.18	± 0.33	kJ/mol

3D Image of CH2CHCH2 (g)

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Top contributors to the provenance of Δ_fH° of CH2CHCH2 (g)

The 20 contributors listed below account only for 54.1% of the provenance of Δ_fH° of CH2CHCH2 (g).
A total of 252 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
12.0	3379.1	[CH2CHCH2]- (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = 0.481 ± 0.008 eV	Wenthold 1996
6.5	3386.9	CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.500 ± 0.010 eV	Genossar 2022
6.2	3377.10	CH2CHCH2 (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 3035.10 ± 1.2 kJ/mol	Genossar 2022, Tabor 2012
6.2	3380.7	[CH2CHCH2]+ (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2249.72 ± 1.2 kJ/mol	Genossar 2022
4.1	3377.9	CH2CHCH2 (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 725.17 ± 0.35 kcal/mol	Karton 2017
3.2	3435.7	CH(CH2CH2) (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -124.37 ± 1.2 kJ/mol	Genossar 2022
2.3	3382.1	3 CH4 (g) → CH2CHCH2 (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 379.23 ± 2.0 kJ/mol	Klippenstein 2017
1.5	3403.9	CH3CCH2 (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -20.11 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
1.4	3309.1	CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -2091.30 ± 0.54 kJ/mol	Knowlton 1949
1.3	3436.9	[CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = -136.80 ± 1.5 kJ/mol	Genossar 2022
1.3	3383.1	CH3CHCH2 (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.898 ± 0.025 eV	Shuman 2009
1.0	2375.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.0	3422.5	CH3CHCH (g, cis) → CH2CHCH2 (g)	Δ_rH°(0 K) = -23.74 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.9	3390.6	CH2CHCH2 (g) → CH3CCH (g) + H (g)	Δ_rH°(0 K) = 54.52 ± 0.7 kcal/mol	Narendrapurapu 2011, est unc
0.9	3389.6	CH2CHCH2 (g) → CH2CCH2 (g) + H (g)	Δ_rH°(0 K) = 55.65 ± 0.7 kcal/mol	Narendrapurapu 2011, est unc
0.9	5455.6	CH3CHNH (g, trans) + CH2CHCH2 (g) → CH2CHNH (g, anti) + CH3CHCH2 (g)	Δ_rH°(0 K) = 18.68 ± 2.00 kJ/mol	Klippenstein 2017
0.7	3423.5	CH3CHCH (g, trans) → CH2CHCH2 (g)	Δ_rH°(0 K) = -24.24 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.6	3429.7	[CH(CH2CH2)]+ (g, TS) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2112.92 ± 1.5 kJ/mol	Genossar 2022
0.6	3391.6	CH2CHCH2 (g) → CH3 (g) + HCCH (g)	Δ_rH°(0 K) = 47.13 ± 0.9 kcal/mol	Narendrapurapu 2011, est unc
0.6	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CHCH2 (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
99.8	Allylium	[CH2CHCH2]+ (g)	964.46	952.90	± 0.33	kJ/mol	41.0713 ± 0.0024	1724-44-3*0
29.6	Propene	CH3CHCH2 (g)	34.89	20.06	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
29.6	Propylene cation	[CH3CHCH2]+ (g)	975.18	961.65	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
28.0	Allyl anion	[CH2CHCH2]- (g)	134.00	122.99	± 0.21	kJ/mol	41.0723 ± 0.0024	1724-46-5*0
25.2	1-Propenyl	CH3CHCH (g, cis)	278.19	267.34	± 0.63	kJ/mol	41.0718 ± 0.0024	6067-68-1*2
25.1	Cyclopropane	CH2(CH2CH2) (g)	71.05	53.92	± 0.32	kJ/mol	42.0797 ± 0.0024	75-19-4*0
24.2	1-Propenyl	CH3CHCH (g, trans)	280.25	269.42	± 0.76	kJ/mol	41.0718 ± 0.0024	6067-68-1*1
23.2	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
23.2	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
23.2	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CH2CHCH2 (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
0.696	3378.1	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65584.6 ± 2.0 cm-1	Xing 2007
0.233	3437.8	CH(CH2CH2) (g) + [CH2CHCH2]+ (g) → [CH(CH2CH2)]+ (g, TS) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.129 ± 0.015 eV	Genossar 2022
0.198	3423.5	CH3CHCH (g, trans) → CH2CHCH2 (g)	Δ_rH°(0 K) = -24.24 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.189	3378.2	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65580.1 ± 2.0 (×1.915) cm-1	Gasser 2009
0.187	3379.1	[CH2CHCH2]- (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = 0.481 ± 0.008 eV	Wenthold 1996
0.183	3435.7	CH(CH2CH2) (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -124.37 ± 1.2 kJ/mol	Genossar 2022
0.140	3403.9	CH3CCH2 (g) → CH2CHCH2 (g)	Δ_rH°(0 K) = -20.11 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.139	3422.5	CH3CHCH (g, cis) → CH2CHCH2 (g)	Δ_rH°(0 K) = -23.74 ± 0.4 kcal/mol	Narendrapurapu 2011, est unc
0.136	5455.6	CH3CHNH (g, trans) + CH2CHCH2 (g) → CH2CHNH (g, anti) + CH3CHCH2 (g)	Δ_rH°(0 K) = 18.68 ± 2.00 kJ/mol	Klippenstein 2017
0.111	3378.3	CH2CHCH2 (g) → [CH2CHCH2]+ (g)	Δ_rH°(0 K) = 65585 ± 5 cm-1	Lu 2016, est unc
0.093	5501.5	CH3NCH2 (g) + CH2CHCH2 (g) → CH2NCH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.00 ± 0.85 kcal/mol	Ruscic W1RO
0.083	5501.1	CH3NCH2 (g) + CH2CHCH2 (g) → CH2NCH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.21 ± 0.90 kcal/mol	Ruscic G3X
0.083	5501.4	CH3NCH2 (g) + CH2CHCH2 (g) → CH2NCH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.32 ± 0.90 kcal/mol	Ruscic CBS-n
0.083	5501.2	CH3NCH2 (g) + CH2CHCH2 (g) → CH2NCH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.26 ± 0.90 kcal/mol	Ruscic G4
0.077	8943.5	CH3CHCHCH2 (g, cis) + CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.88 ± 0.85 kcal/mol	Ruscic W1RO
0.071	3377.10	CH2CHCH2 (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 3035.10 ± 1.2 kJ/mol	Genossar 2022, Tabor 2012
0.069	8943.2	CH3CHCHCH2 (g, cis) + CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) + CH2CHCH2 (g)	Δ_rH°(0 K) = 1.24 ± 0.90 kcal/mol	Ruscic G4
0.069	8943.4	CH3CHCHCH2 (g, cis) + CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) + CH2CHCH2 (g)	Δ_rH°(0 K) = 1.05 ± 0.90 kcal/mol	Ruscic CBS-n
0.069	8943.1	CH3CHCHCH2 (g, cis) + CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.92 ± 0.90 kcal/mol	Ruscic G3X
0.067	5501.3	CH3NCH2 (g) + CH2CHCH2 (g) → CH2NCH2 (g) + CH3CHCH2 (g)	Δ_rH°(0 K) = 1.16 ± 1.0 kcal/mol	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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.