Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Cyclopropenylidene

Formula: C(CHCH) (g)

CAS RN: 16165-40-5

ATcT ID: 16165-40-5*0

SMILES: C1=C=C1

InChI: InChI=1S/C3H2/c1-2-3-1/h1-2H

InChIKey: VVLPCWSYZYKZKR-UHFFFAOYSA-N

Hills Formula: C3H2

2D Image:

Aliases: C(CHCH); Cyclopropenylidene; 2-Cyclopropen-1-ylidene; C(CH=CH); c-C3H2; cyc-C3H2; 98206-68-9; 1,2-Cyclopropadiene; C(CH-CH)

Relative Molecular Mass: 38.0480 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
497.05	496.08	± 0.45	kJ/mol

3D Image of C(CHCH) (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of C(CHCH) (g)

The 20 contributors listed below account only for 74.4% of the provenance of Δ_fH° of C(CHCH) (g).
A total of 114 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
17.2	3443.6	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.97 ± 1.0 kJ/mol	Vazquez 2009
14.2	3443.7	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
10.4	3492.13	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.39 ± 0.6 kJ/mol	Vazquez 2009, est unc
10.4	3492.14	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.53 ± 0.6 kJ/mol	Vazquez 2009, est unc
4.8	3485.5	CH2CC (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2011.58 ± 1.0 kJ/mol	Vazquez 2009
4.0	3485.6	CH2CC (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2011.18 ± 1.1 kJ/mol	Vazquez 2009, est unc
2.9	3411.1	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 416.69 ± 1.0 kJ/mol	Vazquez 2009, est unc
2.4	3411.2	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 416.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
1.8	3411.3	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 99.45 ± 0.3 kcal/mol	Klippenstein 2015
1.0	3449.7	C(CHCH) (g) → HCCH (g) + C (g)	Δ_rH°(0 K) = 443.63 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.7	3378.1	[CH2CCH]+ (g) → CH2CC (g) + H+ (g)	Δ_rH°(0 K) = 888.4 ± 2.0 kJ/mol	Botschwina 2010a
0.5	3466.10	C(CHCH) (g) → HCCCH (g, triplet)	Δ_rH°(0 K) = 46.68 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.5	2172.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 (×1.215) kJ/mol	Thorpe 2021
0.4	3443.9	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2067.90 ± 6 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.4	3443.8	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2065.2 ± 6.0 kJ/mol	Lau 2006b, est unc
0.4	2279.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.4	3443.5	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 495.14 ± 1.50 kcal/mol	Ruscic W1RO
0.4	3449.4	C(CHCH) (g) → HCCH (g) + C (g)	Δ_rH°(0 K) = 106.51 ± 1.50 kcal/mol	Ruscic W1RO
0.3	3443.4	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 494.01 ± 1.60 kcal/mol	Ruscic CBS-n
0.3	3443.2	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 494.87 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of C(CHCH) (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
64.1	Propadienylidene	CH2CC (g)	554.40	555.55	± 0.40	kJ/mol	38.0480 ± 0.0024	60731-10-4*0
62.4	Propadienylidenide	[CH2CC]- (g)	381.14	382.04	± 0.41	kJ/mol	38.0485 ± 0.0024	109292-49-1*0
31.3	2-Cyclopropen-1-ylium-1-yl	[C(CHCH)]+ (g)	1382.0	1380.9	± 1.1	kJ/mol	38.0474 ± 0.0024	85398-75-0*0
25.6	Propargyl	CH2CCH (g)	354.02	351.43	± 0.32	kJ/mol	39.0559 ± 0.0024	2932-78-7*0
25.6	Propargylium	[CH2CCH]+ (g)	1193.50	1190.68	± 0.32	kJ/mol	39.0554 ± 0.0024	21540-27-2*0
25.4	Carbon	C (g, quintuplet)	1114.959	1120.105	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
25.4	Carbon	C (g, singlet)	833.327	838.474	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
25.4	Carbon	C (g, triplet)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
25.4	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
25.4	Carbon cation	C+ (g)	1797.849	1803.447	± 0.041	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving C(CHCH) (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
0.357	3492.13	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.39 ± 0.6 kJ/mol	Vazquez 2009, est unc
0.357	3492.14	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.53 ± 0.6 kJ/mol	Vazquez 2009, est unc
0.296	3444.2	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.17 ± 0.02 eV	Hemberger 2010
0.202	3445.5	[C(CHCH)]- (g) → C(CHCH) (g)	Δ_rH°(0 K) = -0.504 ± 0.050 eV	Ruscic W1RO
0.186	3443.6	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.97 ± 1.0 kJ/mol	Vazquez 2009
0.154	3443.7	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
0.136	3445.2	[C(CHCH)]- (g) → C(CHCH) (g)	Δ_rH°(0 K) = -0.450 ± 0.061 eV	Ruscic G4
0.131	3444.1	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.15 ± 0.03 eV	Clauberg 1991, Clauberg 1992, Clauberg 1992a
0.096	3444.8	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.164 ± 0.035 eV	Lau 2006a, Lau 2006b
0.074	3444.7	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.172 ± 0.040 eV	Ruscic W1RO
0.070	3445.1	[C(CHCH)]- (g) → C(CHCH) (g)	Δ_rH°(0 K) = -0.489 ± 0.085 eV	Ruscic G3X
0.062	3445.4	[C(CHCH)]- (g) → C(CHCH) (g)	Δ_rH°(0 K) = -0.485 ± 0.090 eV	Ruscic CBS-n
0.059	3445.3	[C(CHCH)]- (g) → C(CHCH) (g)	Δ_rH°(0 K) = -0.504 ± 0.092 eV	Ruscic CBS-n
0.047	3444.9	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.151 ± 0.050 eV	Hemberger 2010, est unc
0.029	3466.10	C(CHCH) (g) → HCCCH (g, triplet)	Δ_rH°(0 K) = 46.68 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.022	3444.4	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.184 ± 0.073 eV	Ruscic G4
0.021	3444.6	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.187 ± 0.075 eV	Ruscic CBS-n
0.020	3466.8	C(CHCH) (g) → HCCCH (g, triplet)	Δ_rH°(0 K) = 47.9 ± 4.8 kJ/mol	Lau 2006b, est unc
0.019	3450.1	[CH(CHCH)]+ (g) + NH3 (g) → C(CHCH) (g) + [NH4]+ (g)	Δ_rH°(0 K) = 1.01 ± 0.08 eV	Chyall 1995
0.018	3466.4	C(CHCH) (g) → HCCCH (g, triplet)	Δ_rH°(0 K) = 10.80 ± 1.2 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.