Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

1,2,3-Butatrien-1-ylium

Formula: [CH2CCCH]+ (g, singlet)

CAS RN: 81932-79-8

ATcT ID: 81932-79-8*2

SMILES: C=C=C=[CH+]

InChI: InChI=1S/C4H3/c1-3-4-2/h1H,2H2/q+1

InChIKey: HBTHLTBPNOTLJE-UHFFFAOYSA-N

Hills Formula: C4H3+

2D Image:

Aliases: [CH2CCCH]+; 1,2,3-Butatrien-1-ylium; Butatrien-1-ylium; CH2CCCH+; [HCCCCH2]+; HCCCCH2+; i-C4H3+; 681126-52-3; 62698-25-3; 1-Methylene-2-propynylium

Relative Molecular Mass: 51.0661 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1271.9	1270.1	± 1.1	kJ/mol

3D Image of [CH2CCCH]+ (g, singlet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2CCCH]+ (g, singlet)

The 20 contributors listed below account only for 48.3% of the provenance of Δ_fH° of [CH2CCCH]+ (g, singlet).
A total of 214 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
6.6	8102.5	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 17.98 ± 0.8 kcal/mol	Ruscic W1RO
6.1	8101.5	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 170.99 ± 0.90 kcal/mol	Ruscic W1RO
4.2	8102.4	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.55 ± 1.0 kcal/mol	Ruscic CBS-n
4.2	8102.2	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.56 ± 1.0 kcal/mol	Ruscic G4
4.1	8087.6	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.045 ± 0.040 eV	Ruscic W1RO
2.9	8102.1	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 19.28 ± 1.2 kcal/mol	Ruscic G3X
2.6	8087.8	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.01 ± 0.05 eV	Kaiser 2010, est unc
2.6	8087.1	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.06 ± 0.05 eV	Hansen 2006a
2.5	8102.3	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 18.78 ± 1.3 kcal/mol	Ruscic CBS-n
1.7	8101.4	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 172.00 ± 1.70 kcal/mol	Ruscic CBS-n
1.2	8086.6	CH2CCCH (g) → 4 C (g) + 3 H (g)	Δ_rH°(0 K) = 715.82 ± 0.50 kcal/mol	Wheeler 2004, est unc
1.2	8101.2	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 171.55 ± 2.00 kcal/mol	Ruscic G4
1.2	8087.3	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.014 ± 0.073 eV	Ruscic G4
1.1	8087.5	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.008 ± 0.075 eV	Ruscic CBS-n
1.0	8087.7	CH2CCCH (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 8.02 ± 0.08 eV	Hansen 2006a, est unc
0.9	8101.3	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 170.71 ± 2.30 kcal/mol	Ruscic CBS-n
0.8	8101.1	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 171.49 ± 2.42 kcal/mol	Ruscic G3X
0.8	8123.6	[HCCCHCH]+ (g, trans) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -2.19 ± 0.05 eV	Kaiser 2010, est unc
0.8	8139.5	CH2CHCC (g) → [CH2CHCC]+ (g, singlet)	Δ_rH°(0 K) = 10.106 ± 0.040 eV	Ruscic W1RO
0.8	8100.5	[CH2CCCH]+ (g, singlet) → [CH2CCCH]+ (g, triplet)	Δ_rH°(0 K) = 12854 ± 420 cm-1	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2CCCH]+ (g, singlet)

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	1,2,3-Butatrien-1-ylium	[CH2CCCH]+ (g)	1271.9	1270.1	± 1.1	kJ/mol	51.0661 ± 0.0032	81932-79-8*0
47.3	1,2,3-Butatrien-1-ylium	[CH2CCCH]+ (g, triplet)	1425.9	1426.2	± 1.3	kJ/mol	51.0661 ± 0.0032	81932-79-8*1
42.9	1-Buten-3-ynylium	[HCCCHCH]+ (g, trans)	1482.5	1480.0	± 1.4	kJ/mol	51.0661 ± 0.0032	84654-85-3*1
42.9	1-Buten-3-ynylium	[HCCCHCH]+ (g)	1482.5	1480.3	± 1.4	kJ/mol	51.0661 ± 0.0032	84654-85-3*0
41.4	2-Cyclopropen-1-ylidenemethylium	[CHC(CHCH)]+ (g)	1346.5	1343.9	± 1.8	kJ/mol	51.0661 ± 0.0032	112936-36-4*0
41.4	2-Cyclopropen-1-ylidenemethylium	[CHC(CHCH)]+ (g, singlet)	1346.5	1343.9	± 1.8	kJ/mol	51.0661 ± 0.0032	112936-36-4*2
40.0	3-Methylene-1-cyclopropen-1-ylium	[CH2C(CHC)]+ (g, singlet)	1398.8	1395.5	± 1.7	kJ/mol	51.0661 ± 0.0032	117469-28-0*2
40.0	3-Methylene-1-cyclopropen-1-ylium	[CH2C(CHC)]+ (g)	1398.8	1395.5	± 1.7	kJ/mol	51.0661 ± 0.0032	117469-28-0*0
39.1	3-Buten-1-ynylium	[CH2CHCC]+ (g, singlet)	1603.9	1603.0	± 1.7	kJ/mol	51.0661 ± 0.0032	103928-84-3*2
38.0	1,2,3-Butatrien-1-yl	CH2CCCH (g)	497.56	497.58	± 0.67	kJ/mol	51.0666 ± 0.0032	22112-56-7*0

Most Influential reactions involving [CH2CCCH]+ (g, singlet)

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	8099.1	[CH2CCCH]+ (g) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.117	8209.5	[C(CHCHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -27.39 ± 1.2 kcal/mol	Ruscic W1RO
0.110	8191.6	[CHC(CHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -0.80 ± 0.05 eV	Kaiser 2010, est unc
0.108	8102.5	[CH2CCCH]+ (g, singlet) + HCCH (g) → HCCCCH (g) + [CH2CH]+ (g)	Δ_rH°(0 K) = 17.98 ± 0.8 kcal/mol	Ruscic W1RO
0.102	8191.5	[CHC(CHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -17.41 ± 1.2 kcal/mol	Ruscic W1RO
0.101	8174.5	[CH2C(CHC)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -30.57 ± 1.2 kcal/mol	Ruscic W1RO
0.099	8209.2	[C(CHCHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -27.21 ± 1.3 kcal/mol	Ruscic G4
0.099	8209.4	[C(CHCHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -28.07 ± 1.3 kcal/mol	Ruscic CBS-n
0.095	8154.5	[CH2CHCC]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -79.54 ± 1.2 kcal/mol	Ruscic W1RO
0.086	8191.4	[CHC(CHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -17.66 ± 1.3 kcal/mol	Ruscic CBS-n
0.086	8191.2	[CHC(CHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -17.63 ± 1.3 kcal/mol	Ruscic G4
0.086	8174.2	[CH2C(CHC)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -29.92 ± 1.3 kcal/mol	Ruscic G4
0.086	8174.4	[CH2C(CHC)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -30.12 ± 1.3 kcal/mol	Ruscic CBS-n
0.085	8209.1	[C(CHCHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -28.79 ± 1.4 kcal/mol	Ruscic G3X
0.081	8154.2	[CH2CHCC]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -78.53 ± 1.3 kcal/mol	Ruscic G4
0.077	8101.5	[CH2CCCH]+ (g, singlet) → HCCCCH (g) + H+ (g)	Δ_rH°(0 K) = 170.99 ± 0.90 kcal/mol	Ruscic W1RO
0.076	8123.6	[HCCCHCH]+ (g, trans) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -2.19 ± 0.05 eV	Kaiser 2010, est unc
0.075	8191.1	[CHC(CHCH)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -18.43 ± 1.4 kcal/mol	Ruscic G3X
0.074	8174.1	[CH2C(CHC)]+ (g, singlet) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -30.75 ± 1.4 kcal/mol	Ruscic G3X
0.070	8123.5	[HCCCHCH]+ (g, trans) → [CH2CCCH]+ (g, singlet)	Δ_rH°(0 K) = -50.02 ± 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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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] and Ruscic and Bross[7]).
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.