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:

C=C[CH2]
Aliases: CH2CHCH2; Allyl; 1-Propen-3-yl; 3-Propenyl; Allyl radical
Relative Molecular Mass: 41.0718 ± 0.0024

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
179.90168.18± 0.33kJ/mol

3D Image of CH2CHCH2 (g)

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

The 20 contributors listed below account only for 54.1% of the provenance of ΔfH° 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
12.03379.1 [CH2CHCH2]- (g) → CH2CHCH2 (g) ΔrH°(0 K) = 0.481 ± 0.008 eVWenthold 1996
6.53386.9 CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) H (g) ΔrH°(0 K) = 11.500 ± 0.010 eVGenossar 2022
6.23377.10 CH2CHCH2 (g) → 3 C (g) + 5 H (g) ΔrH°(0 K) = 3035.10 ± 1.2 kJ/molGenossar 2022, Tabor 2012
6.23380.7 [CH2CHCH2]+ (g) → 3 C (g) + 5 H (g) ΔrH°(0 K) = 2249.72 ± 1.2 kJ/molGenossar 2022
4.13377.9 CH2CHCH2 (g) → 3 C (g) + 5 H (g) ΔrH°(0 K) = 725.17 ± 0.35 kcal/molKarton 2017
3.23435.7 CH(CH2CH2) (g) → CH2CHCH2 (g) ΔrH°(0 K) = -124.37 ± 1.2 kJ/molGenossar 2022
2.33382.1 CH4 (g) → CH2CHCH2 (g) + 7/2 H2 (g) ΔrH°(0 K) = 379.23 ± 2.0 kJ/molKlippenstein 2017
1.53403.9 CH3CCH2 (g) → CH2CHCH2 (g) ΔrH°(0 K) = -20.11 ± 0.4 kcal/molNarendrapurapu 2011, est unc
1.43309.1 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
1.33436.9 [CH(CH2CH2)]+ (g, TS) → [CH2CHCH2]+ (g) ΔrH°(0 K) = -136.80 ± 1.5 kJ/molGenossar 2022
1.33383.1 CH3CHCH2 (g) → [CH2CHCH2]+ (g) H (g) ΔrH°(0 K) = 11.898 ± 0.025 eVShuman 2009
1.02375.1 H2 (g) C (graphite) → CH4 (g) ΔrG°(1165 K) = 37.521 ± 0.068 kJ/molSmith 1946, note COf, 3rd Law
1.03422.5 CH3CHCH (g, cis) → CH2CHCH2 (g) ΔrH°(0 K) = -23.74 ± 0.4 kcal/molNarendrapurapu 2011, est unc
0.93390.6 CH2CHCH2 (g) → CH3CCH (g) H (g) ΔrH°(0 K) = 54.52 ± 0.7 kcal/molNarendrapurapu 2011, est unc
0.93389.6 CH2CHCH2 (g) → CH2CCH2 (g) H (g) ΔrH°(0 K) = 55.65 ± 0.7 kcal/molNarendrapurapu 2011, est unc
0.95455.6 CH3CHNH (g, trans) CH2CHCH2 (g) → CH2CHNH (g, anti) CH3CHCH2 (g) ΔrH°(0 K) = 18.68 ± 2.00 kJ/molKlippenstein 2017
0.73423.5 CH3CHCH (g, trans) → CH2CHCH2 (g) ΔrH°(0 K) = -24.24 ± 0.4 kcal/molNarendrapurapu 2011, est unc
0.63429.7 [CH(CH2CH2)]+ (g, TS) → 3 C (g) + 5 H (g) ΔrH°(0 K) = 2112.92 ± 1.5 kJ/molGenossar 2022
0.63391.6 CH2CHCH2 (g) → CH3 (g) HCCH (g) ΔrH°(0 K) = 47.13 ± 0.9 kcal/molNarendrapurapu 2011, est unc
0.6125.2 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

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.8 Allylium[CH2CHCH2]+ (g)C=C[CH2+]964.46952.90± 0.33kJ/mol41.0713 ±
0.0024
1724-44-3*0
29.6 PropeneCH3CHCH2 (g)CC=C34.8920.06± 0.18kJ/mol42.0797 ±
0.0024
115-07-1*0
29.6 Propylene cation[CH3CHCH2]+ (g)CC=[CH2+]975.18961.65± 0.18kJ/mol42.0792 ±
0.0024
34504-10-4*0
28.0 Allyl anion[CH2CHCH2]- (g)C=C[CH2-]134.00122.99± 0.21kJ/mol41.0723 ±
0.0024
1724-46-5*0
25.2 1-PropenylCH3CHCH (g, cis)CC=[CH]278.19267.34± 0.63kJ/mol41.0718 ±
0.0024
6067-68-1*2
25.1 CyclopropaneCH2(CH2CH2) (g)C1CC171.0553.92± 0.32kJ/mol42.0797 ±
0.0024
75-19-4*0
24.2 1-PropenylCH3CHCH (g, trans)CC=[CH]280.25269.42± 0.76kJ/mol41.0718 ±
0.0024
6067-68-1*1
23.2 CarbonC (g)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*0
23.2 CarbonC (g, triplet)[C]711.381716.866± 0.039kJ/mol12.01070 ±
0.00080
7440-44-0*1
23.2 Carbon cationC+ (g)[C+]1797.8341803.432± 0.039kJ/mol12.01015 ±
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
0.6963378.1 CH2CHCH2 (g) → [CH2CHCH2]+ (g) ΔrH°(0 K) = 65584.6 ± 2.0 cm-1Xing 2007
0.2333437.8 CH(CH2CH2) (g) [CH2CHCH2]+ (g) → [CH(CH2CH2)]+ (g, TS) CH2CHCH2 (g) ΔrH°(0 K) = 0.129 ± 0.015 eVGenossar 2022
0.1983423.5 CH3CHCH (g, trans) → CH2CHCH2 (g) ΔrH°(0 K) = -24.24 ± 0.4 kcal/molNarendrapurapu 2011, est unc
0.1893378.2 CH2CHCH2 (g) → [CH2CHCH2]+ (g) ΔrH°(0 K) = 65580.1 ± 2.0 (×1.915) cm-1Gasser 2009
0.1873379.1 [CH2CHCH2]- (g) → CH2CHCH2 (g) ΔrH°(0 K) = 0.481 ± 0.008 eVWenthold 1996
0.1833435.7 CH(CH2CH2) (g) → CH2CHCH2 (g) ΔrH°(0 K) = -124.37 ± 1.2 kJ/molGenossar 2022
0.1403403.9 CH3CCH2 (g) → CH2CHCH2 (g) ΔrH°(0 K) = -20.11 ± 0.4 kcal/molNarendrapurapu 2011, est unc
0.1393422.5 CH3CHCH (g, cis) → CH2CHCH2 (g) ΔrH°(0 K) = -23.74 ± 0.4 kcal/molNarendrapurapu 2011, est unc
0.1365455.6 CH3CHNH (g, trans) CH2CHCH2 (g) → CH2CHNH (g, anti) CH3CHCH2 (g) ΔrH°(0 K) = 18.68 ± 2.00 kJ/molKlippenstein 2017
0.1113378.3 CH2CHCH2 (g) → [CH2CHCH2]+ (g) ΔrH°(0 K) = 65585 ± 5 cm-1Lu 2016, est unc
0.0935501.5 CH3NCH2 (g) CH2CHCH2 (g) → CH2NCH2 (g) CH3CHCH2 (g) ΔrH°(0 K) = 1.00 ± 0.85 kcal/molRuscic W1RO
0.0835501.1 CH3NCH2 (g) CH2CHCH2 (g) → CH2NCH2 (g) CH3CHCH2 (g) ΔrH°(0 K) = 1.21 ± 0.90 kcal/molRuscic G3X
0.0835501.4 CH3NCH2 (g) CH2CHCH2 (g) → CH2NCH2 (g) CH3CHCH2 (g) ΔrH°(0 K) = 1.32 ± 0.90 kcal/molRuscic CBS-n
0.0835501.2 CH3NCH2 (g) CH2CHCH2 (g) → CH2NCH2 (g) CH3CHCH2 (g) ΔrH°(0 K) = 1.26 ± 0.90 kcal/molRuscic G4
0.0778943.5 CH3CHCHCH2 (g, cis) CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) CH2CHCH2 (g) ΔrH°(0 K) = 0.88 ± 0.85 kcal/molRuscic W1RO
0.0713377.10 CH2CHCH2 (g) → 3 C (g) + 5 H (g) ΔrH°(0 K) = 3035.10 ± 1.2 kJ/molGenossar 2022, Tabor 2012
0.0698943.2 CH3CHCHCH2 (g, cis) CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) CH2CHCH2 (g) ΔrH°(0 K) = 1.24 ± 0.90 kcal/molRuscic G4
0.0698943.4 CH3CHCHCH2 (g, cis) CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) CH2CHCH2 (g) ΔrH°(0 K) = 1.05 ± 0.90 kcal/molRuscic CBS-n
0.0698943.1 CH3CHCHCH2 (g, cis) CH3CHCH2 (g) → CH3CHCHCH3 (g, cis) CH2CHCH2 (g) ΔrH°(0 K) = 0.92 ± 0.90 kcal/molRuscic G3X
0.0675501.3 CH3NCH2 (g) CH2CHCH2 (g) → CH2NCH2 (g) CH3CHCH2 (g) ΔrH°(0 K) = 1.16 ± 1.0 kcal/molRuscic 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 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. 1.176 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.