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].

1,3-Propanediyl

Formula: CH2CH2CH2 (g, singlet Cs TS)

CAS RN: 32458-33-6

ATcT ID: 32458-33-6*22

SMILES: [CH2]C[CH2]

InChI: InChI=1S/C3H6/c1-3-2/h1-3H2

InChIKey: CUJPFPXNDSIBPG-UHFFFAOYSA-N

Hills Formula: C3H6

2D Image:

Aliases: CH2CH2CH2; 1,3-Propanediyl; Trimethylene diradical; Trimethylene biradical; Trimethylene

Relative Molecular Mass: 42.0797 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
358.7	343.7	± 1.4	kJ/mol

3D Image of CH2CH2CH2 (g, singlet Cs TS)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2CH2CH2 (g, singlet Cs TS)

The 20 contributors listed below account only for 84.5% of the provenance of Δ_fH° of CH2CH2CH2 (g, singlet Cs TS).
A total of 35 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
11.6	3354.4	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.45 ± 0.85 kcal/mol	Ruscic W1RO
10.4	3354.1	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.70 ± 0.90 kcal/mol	Ruscic G3X
7.0	3354.2	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 10.42 ± 0.90 (×1.215) kcal/mol	Ruscic G4
4.9	3348.4	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.38 ± 1.50 kcal/mol	Ruscic W1RO
4.8	3347.4	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.88 ± 1.50 kcal/mol	Ruscic W1RO
4.8	3354.3	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 8.03 ± 1.00 (×1.325) kcal/mol	Ruscic CBS-n
4.8	3344.4	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.58 ± 1.2 kcal/mol	Ruscic W1RO
4.3	3348.2	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.13 ± 1.60 kcal/mol	Ruscic G4
4.2	3347.2	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.54 ± 1.60 kcal/mol	Ruscic G4
4.0	3344.2	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.51 ± 1.3 kcal/mol	Ruscic G4
3.7	3348.1	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.58 ± 1.72 kcal/mol	Ruscic G3X
3.6	3347.1	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.48 ± 1.72 kcal/mol	Ruscic G3X
3.5	3344.1	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.93 ± 1.4 kcal/mol	Ruscic G3X
2.7	3344.3	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 8.27 ± 1.6 kcal/mol	Ruscic CBS-n
2.3	3348.3	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 76.73 ± 2.16 kcal/mol	Ruscic CBS-n
2.3	3347.3	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.03 ± 2.16 kcal/mol	Ruscic CBS-n
1.6	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
1.4	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
1.1	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
0.7	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CH2CH2 (g, singlet Cs TS)

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
50.8	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
50.8	1,3-Propanediyl	CH2CH2CH2 (g, singlet TS)	337.7	323.0	± 2.2	kJ/mol	42.0797 ± 0.0024	32458-33-6*2
25.6	n-Propyl	CH3CH2CH2 (g)	118.44	101.04	± 0.39	kJ/mol	43.0877 ± 0.0024	2143-61-5*0
24.5	1,3-Propanediyl	CH2CH2CH2 (g, triplet)	319.3	307.9	± 1.3	kJ/mol	42.0797 ± 0.0024	32458-33-6*1
24.5	1,3-Propanediyl	CH2CH2CH2 (g)	319.3	307.9	± 1.3	kJ/mol	42.0797 ± 0.0024	32458-33-6*0
24.5	1,3-Propanediyl	CH2CH2CH2 (g, triplet Cs)	319.3	307.1	± 1.3	kJ/mol	42.0797 ± 0.0024	32458-33-6*11
19.2	Propylidene	CH3CH2CH (g, singlet TS anti)	355.7	340.4	± 2.0	kJ/mol	42.0797 ± 0.0024	6700-78-3*21
19.2	Propylidene	CH3CH2CH (g, singlet TS)	355.7	340.7	± 2.0	kJ/mol	42.0797 ± 0.0024	6700-78-3*2
17.2	1,3-Propanediyl	CH2CH2CH2 (g, triplet C2)	320.3	308.4	± 1.5	kJ/mol	42.0797 ± 0.0024	32458-33-6*12
13.9	Propylidene	CH3CH2CH (g, singlet TS syn)	362.8	347.5	± 2.8	kJ/mol	42.0797 ± 0.0024	6700-78-3*22

Most Influential reactions involving CH2CH2CH2 (g, singlet Cs TS)

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
0.245	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
0.245	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
0.198	3342.4	CH2CH2CH2 (g, singlet C2v TS EE) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 5.01 ± 1.0 kcal/mol	Ruscic CBS-n
0.157	3354.4	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.45 ± 0.85 kcal/mol	Ruscic W1RO
0.140	3354.1	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.70 ± 0.90 kcal/mol	Ruscic G3X
0.105	3344.4	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.58 ± 1.2 kcal/mol	Ruscic W1RO
0.095	3354.2	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 10.42 ± 0.90 (×1.215) kcal/mol	Ruscic G4
0.089	3344.2	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.51 ± 1.3 kcal/mol	Ruscic G4
0.077	3344.1	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 9.93 ± 1.4 kcal/mol	Ruscic G3X
0.064	3354.3	2 CH3CH2CH2 (g) → CH3CH2CH3 (g) + CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 8.03 ± 1.00 (×1.325) kcal/mol	Ruscic CBS-n
0.059	3344.3	CH2CH2CH2 (g, triplet Cs) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 8.27 ± 1.6 kcal/mol	Ruscic CBS-n
0.051	3347.4	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.88 ± 1.50 kcal/mol	Ruscic W1RO
0.050	3348.4	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.38 ± 1.50 kcal/mol	Ruscic W1RO
0.049	3342.1	CH2CH2CH2 (g, singlet C2v TS EE) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(718 K) = 3.7 ± 2 kcal/mol	Waage 1972, Doering 1981, Berson 1994, Isborn 2004, est unc
0.044	3347.2	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.54 ± 1.60 kcal/mol	Ruscic G4
0.044	3348.2	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.13 ± 1.60 kcal/mol	Ruscic G4
0.039	3342.5	CH2CH2CH2 (g, singlet C2v TS EE) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 2.77 ± 0.85 (×2.65) kcal/mol	Ruscic W1RO
0.038	3347.1	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.48 ± 1.72 kcal/mol	Ruscic G3X
0.038	3348.1	CH3CHCH2 (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 77.58 ± 1.72 kcal/mol	Ruscic G3X
0.024	3347.3	CH2(CH2CH2) (g) → CH2CH2CH2 (g, singlet Cs TS)	Δ_rH°(0 K) = 68.03 ± 2.16 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.