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].

Propylidene

Formula: CH3CH2CH (g, singlet TS anti)

CAS RN: 6700-78-3

ATcT ID: 6700-78-3*21

SMILES: CC[CH]

InChI: InChI=1S/C3H6/c1-3-2/h1H,3H2,2H3

InChIKey: OSFBJERFMQCEQY-UHFFFAOYSA-N

Hills Formula: C3H6

2D Image:

Aliases: CH3CH2CH; Propylidene; Ethylcarbene; CHCH2CH3

Relative Molecular Mass: 42.0797 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
355.7	340.4	± 2.0	kJ/mol

3D Image of CH3CH2CH (g, singlet TS anti)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2CH (g, singlet TS anti)

The 14 contributors listed below account for 90.7% of the provenance of Δ_fH° of CH3CH2CH (g, singlet TS anti).

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
13.0	3373.5	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 578 ± 420 cm-1	Ruscic W1RO
11.3	3373.2	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 539 ± 450 cm-1	Ruscic G4
9.7	3374.5	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 68.25 ± 1.50 kcal/mol	Ruscic W1RO
9.5	3373.1	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 576 ± 490 cm-1	Ruscic G3X
8.5	3374.2	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.69 ± 1.60 kcal/mol	Ruscic G4
8.5	3374.4	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.96 ± 1.60 kcal/mol	Ruscic CBS-n
7.4	3374.1	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.39 ± 1.72 kcal/mol	Ruscic G3X
4.9	3375.2	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 4.59 ± 1.3 kcal/mol	Ruscic G4
4.7	3374.3	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 68.17 ± 2.16 kcal/mol	Ruscic CBS-n
4.2	3375.1	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 4.19 ± 1.4 kcal/mol	Ruscic G3X
3.2	3375.3	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 5.15 ± 1.6 kcal/mol	Ruscic CBS-n
1.8	3342.2	CH2CH2CH2 (g, singlet C2v TS EE) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 5.29 ± 0.90 kcal/mol	Ruscic G3X
1.8	3342.3	CH2CH2CH2 (g, singlet C2v TS EE) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 5.43 ± 0.90 kcal/mol	Ruscic G4
1.7	3375.4	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 2.14 ± 1.2 (×1.795) kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2CH (g, singlet TS anti)

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
100.0	Propylidene	CH3CH2CH (g, singlet TS)	355.7	340.7	± 2.0	kJ/mol	42.0797 ± 0.0024	6700-78-3*2
72.6	Propylidene	CH3CH2CH (g, singlet TS syn)	362.8	347.5	± 2.8	kJ/mol	42.0797 ± 0.0024	6700-78-3*22
36.3	1,3-Propanediyl	CH2CH2CH2 (g, singlet C2v TS EE)	337.7	323.0	± 2.2	kJ/mol	42.0797 ± 0.0024	32458-33-6*21
36.3	1,3-Propanediyl	CH2CH2CH2 (g, singlet TS)	337.7	323.0	± 2.2	kJ/mol	42.0797 ± 0.0024	32458-33-6*2
19.2	1,3-Propanediyl	CH2CH2CH2 (g, singlet Cs TS)	358.7	343.7	± 1.4	kJ/mol	42.0797 ± 0.0024	32458-33-6*22
18.9	Propylidene	CH3CH2CH (g)	349.49	335.80	± 0.92	kJ/mol	42.0797 ± 0.0024	6700-78-3*0
18.9	Propylidene	CH3CH2CH (g, triplet)	349.49	335.73	± 0.92	kJ/mol	42.0797 ± 0.0024	6700-78-3*1
18.9	Propylidene	CH3CH2CH (g, triplet gauche)	349.49	335.80	± 0.92	kJ/mol	42.0797 ± 0.0024	6700-78-3*11
9.0	Propylidene	CH3CH2CH (g, triplet anti)	349.7	336.0	± 2.0	kJ/mol	42.0797 ± 0.0024	6700-78-3*12
8.5	1,3-Propanediyl	CH2CH2CH2 (g, triplet Cs)	319.3	307.1	± 1.3	kJ/mol	42.0797 ± 0.0024	32458-33-6*11

Most Influential reactions involving CH3CH2CH (g, singlet TS anti)

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
1.000	3371.1	CH3CH2CH (g, singlet TS) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.273	3372.5	CH3CH2CH (g, singlet TS anti) → CH3CH2CH (g, singlet TS syn)	Δ_rH°(0 K) = 576 ± 300 cm-1	Ruscic W1RO
0.255	3372.2	CH3CH2CH (g, singlet TS anti) → CH3CH2CH (g, singlet TS syn)	Δ_rH°(0 K) = 620 ± 310 cm-1	Ruscic G4
0.247	3372.1	CH3CH2CH (g, singlet TS anti) → CH3CH2CH (g, singlet TS syn)	Δ_rH°(0 K) = 603 ± 315 cm-1	Ruscic G3X
0.200	3372.3	CH3CH2CH (g, singlet TS anti) → CH3CH2CH (g, singlet TS syn)	Δ_rH°(0 K) = 592 ± 350 cm-1	Ruscic CBS-n
0.183	3375.2	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 4.59 ± 1.3 kcal/mol	Ruscic G4
0.161	3373.5	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 578 ± 420 cm-1	Ruscic W1RO
0.157	3375.1	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 4.19 ± 1.4 kcal/mol	Ruscic G3X
0.140	3373.2	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 539 ± 450 cm-1	Ruscic G4
0.120	3375.3	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 5.15 ± 1.6 kcal/mol	Ruscic CBS-n
0.118	3373.1	CH3CH2CH (g, triplet gauche) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 576 ± 490 cm-1	Ruscic G3X
0.100	3374.5	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 68.25 ± 1.50 kcal/mol	Ruscic W1RO
0.087	3374.2	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.69 ± 1.60 kcal/mol	Ruscic G4
0.087	3374.4	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.96 ± 1.60 kcal/mol	Ruscic CBS-n
0.076	3374.1	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 67.39 ± 1.72 kcal/mol	Ruscic G3X
0.066	3375.4	CH2CH2CH2 (g, singlet C2v TS EE) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 2.14 ± 1.2 (×1.795) kcal/mol	Ruscic W1RO
0.048	3374.3	CH2(CH2CH2) (g) → CH3CH2CH (g, singlet TS anti)	Δ_rH°(0 K) = 68.17 ± 2.16 kcal/mol	Ruscic CBS-n
0.022	3372.6	CH3CH2CH (g, singlet TS anti) → CH3CH2CH (g, singlet TS syn)	Δ_rH°(0 K) = 1.5 ± 3 kcal/mol	Bettinger 1999, est unc

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.