Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Cyclopropane

Formula: CH2(CH2CH2) (g)

CAS RN: 75-19-4

ATcT ID: 75-19-4*0

SMILES: C1CC1

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

InChIKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N

Hills Formula: C3H6

2D Image:

Aliases: CH2(CH2CH2); Cyclopropane; Trimethylene; Cyclic trimethylene; (CH2)3; cyc-C3H6; c-C3H6; RC 0270; RC 270

Relative Molecular Mass: 42.0797 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
71.07	53.95	± 0.32	kJ/mol

3D Image of CH2(CH2CH2) (g)

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

The 20 contributors listed below account only for 70.8% of the provenance of Δ_fH° of CH2(CH2CH2) (g).
A total of 147 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
30.1	3311.1	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
10.4	3312.12	CH2(CH2CH2) (g) → CH3CHCH2 (g)	Δ_rH°(0 K) = -8.76 ± 0.2 kcal/mol	Allen 2016, est unc
5.6	3307.14	CH2(CH2CH2) (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 3359.29 ± 1.2 kJ/mol	Genossar 2022
5.6	3388.9	CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.500 ± 0.010 eV	Genossar 2022
3.8	3307.9	CH2(CH2CH2) (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 802.91 ± 0.35 kcal/mol	Karton 2017
2.1	3310.1	3 CH4 (g) → CH2(CH2CH2) (g) + 3 H2 (g)	Δ_rH°(0 K) = 271.13 ± 2.0 kJ/mol	Klippenstein 2017
2.0	3307.15	CH2(CH2CH2) (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 3359.34 ± 2.0 kJ/mol	Klippenstein 2017
1.8	3435.6	CH2(CH2CH2) (g) → CH(CH2CH2) (g) + H (g)	Δ_rH°(0 K) = 448.56 ± 1.2 kJ/mol	Genossar 2022
1.0	3428.8	CH(CH2CH2) (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 2910.73 ± 1.2 kJ/mol	Genossar 2022
0.9	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.9	3307.13	CH2(CH2CH2) (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 802.7 ± 0.7 kcal/mol	Bakowies 2020
0.8	3312.13	CH2(CH2CH2) (g) → CH3CHCH2 (g)	Δ_rH°(0 K) = -8.7 ± 0.7 kcal/mol	Bakowies 2020
0.8	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
0.8	3436.6	CH2(CH2CH2) (g) + CH3CHCH3 (g) → CH(CH2CH2) (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 44.59 ± 1.5 kJ/mol	Klippenstein 2017
0.7	3428.7	CH(CH2CH2) (g) → 3 C (g) + 5 H (g)	Δ_rH°(0 K) = 695.54 ± 0.35 kcal/mol	Karton 2017
0.6	3435.7	CH2(CH2CH2) (g) → CH(CH2CH2) (g) + H (g)	Δ_rH°(0 K) = 449.04 ± 2.0 kJ/mol	Klippenstein 2017
0.5	3307.12	CH2(CH2CH2) (g) → 3 C (g) + 6 H (g)	Δ_rH°(0 K) = 802.66 ± 0.9 kcal/mol	Feller 2008
0.5	3797.6	CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = 1.2 ± 0.9 kcal/mol	Bakowies 2020
0.5	3797.5	CH2(CH2CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = 1.16 ± 0.9 kcal/mol	Ruscic W1RO
0.5	3311.2	CH2(CH2CH2) (g) + 9/2 O2 (g) → 3 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -499.2 ± 1 kcal/mol	Thomsen 1882, Knowlton 1949, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
66.3	Cyclopropane	CH2(CH2CH2) (l)	41.51	35.83	± 0.47	kJ/mol	42.0797 ± 0.0024	75-19-4*500
31.0	Cyclopropyl	CH(CH2CH2) (g)	303.91	291.29	± 0.48	kJ/mol	41.0718 ± 0.0024	2417-82-5*0
25.3	Allyl	CH2CHCH2 (g)	179.92	168.20	± 0.33	kJ/mol	41.0718 ± 0.0024	1981-80-2*0
25.3	Allylium	[CH2CHCH2]+ (g)	964.48	952.92	± 0.33	kJ/mol	41.0713 ± 0.0024	1724-44-3*0
23.9	Propene	CH3CHCH2 (g)	34.92	20.08	± 0.18	kJ/mol	42.0797 ± 0.0024	115-07-1*0
23.9	Propylene cation	[CH3CHCH2]+ (g)	975.20	961.67	± 0.18	kJ/mol	42.0792 ± 0.0024	34504-10-4*0
21.9	Carbon	C (g)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
21.9	Carbon	C (g, triplet)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
21.9	Carbon cation	C+ (g)	1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
21.9	Carbon	C (g, quintuplet)	1114.956	1120.102	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*3

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
0.708	3314.3	CH2(CH2CH2) (l) → CH2(CH2CH2) (g)	Δ_rH°(240.30 K) = 4.793 ± 0.10 kcal/mol	Ruehrwein 1946, est unc
0.320	3311.1	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
0.222	7888.6	OC(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3C(O)CH3 (g)	Δ_rH°(0 K) = -77.23 ± 2.0 kJ/mol	Klippenstein 2017
0.164	3388.9	CH2(CH2CH2) (g) → [CH2CHCH2]+ (g) + H (g)	Δ_rH°(0 K) = 11.500 ± 0.010 eV	Genossar 2022
0.163	3435.6	CH2(CH2CH2) (g) → CH(CH2CH2) (g) + H (g)	Δ_rH°(0 K) = 448.56 ± 1.2 kJ/mol	Genossar 2022
0.151	5633.5	NH(CH2CH2) (g) + CH(CH2CH2) (g) → NH(CHCH2) (g, syn) + CH2(CH2CH2) (g)	Δ_rH°(0 K) = -3.65 ± 0.85 kcal/mol	Ruscic W1RO
0.150	3505.5	C(CH2CH2) (g, triplet) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CCH3 (g, triplet)	Δ_rH°(0 K) = -15.24 ± 0.85 kcal/mol	Ruscic W1RO
0.149	3314.1	CH2(CH2CH2) (l) → CH2(CH2CH2) (g)	Δ_rH°(298.15 K) = 18.11 ± 0.91 kJ/mol	Majer 1985
0.144	3312.12	CH2(CH2CH2) (g) → CH3CHCH2 (g)	Δ_rH°(0 K) = -8.76 ± 0.2 kcal/mol	Allen 2016, est unc
0.142	3308.12	CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g)	Δ_rH°(0 K) = 9.857 ± 0.040 eV	Ruscic W1RO
0.142	3308.2	CH2(CH2CH2) (g) → [CH2(CH2CH2)]+ (g)	Δ_rH°(0 K) = 9.86 ± 0.04 eV	Lias 1984, est unc
0.137	3436.6	CH2(CH2CH2) (g) + CH3CHCH3 (g) → CH(CH2CH2) (g) + CH3CH2CH3 (g)	Δ_rH°(0 K) = 44.59 ± 1.5 kJ/mol	Klippenstein 2017
0.135	5633.2	NH(CH2CH2) (g) + CH(CH2CH2) (g) → NH(CHCH2) (g, syn) + CH2(CH2CH2) (g)	Δ_rH°(0 K) = -3.66 ± 0.90 kcal/mol	Ruscic G4
0.135	5633.4	NH(CH2CH2) (g) + CH(CH2CH2) (g) → NH(CHCH2) (g, syn) + CH2(CH2CH2) (g)	Δ_rH°(0 K) = -4.12 ± 0.90 kcal/mol	Ruscic CBS-n
0.135	5633.1	NH(CH2CH2) (g) + CH(CH2CH2) (g) → NH(CHCH2) (g, syn) + CH2(CH2CH2) (g)	Δ_rH°(0 K) = -3.56 ± 0.90 kcal/mol	Ruscic G3X
0.134	3505.4	C(CH2CH2) (g, triplet) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CCH3 (g, triplet)	Δ_rH°(0 K) = -15.44 ± 0.90 kcal/mol	Ruscic CBS-n
0.134	3505.1	C(CH2CH2) (g, triplet) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CCH3 (g, triplet)	Δ_rH°(0 K) = -15.26 ± 0.90 kcal/mol	Ruscic G3X
0.134	3505.2	C(CH2CH2) (g, triplet) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH3CCH3 (g, triplet)	Δ_rH°(0 K) = -15.41 ± 0.90 kcal/mol	Ruscic G4
0.113	3314.2	CH2(CH2CH2) (l) → CH2(CH2CH2) (g)	Δ_rH°(298.15 K) = 4.34 ± 0.25 kcal/mol	Lin 1970, est unc
0.112	3802.5	CH3CH(CH2CH2) (g) + CH3CH2CH3 (g) → CH2(CH2CH2) (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = 0.10 ± 0.85 kcal/mol	Ruscic W1RO

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.