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].

trans-2-Butene

Formula: CH3CHCHCH3 (g, trans)

CAS RN: 624-64-6

ATcT ID: 624-64-6*0

SMILES: C/C=C/C

InChI: InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

InChIKey: IAQRGUVFOMOMEM-ONEGZZNKSA-N

Hills Formula: C4H8

2D Image:

Aliases: trans-2-Butene; (2E)-2-Butene; (E)-2-Butene; beta-trans-Butene; beta-trans-Butylene; 2-trans-Butene; 2-trans-Butylene; trans-1,2-Dimethylethylene; trans-2-Butylene; trans-Butene; trans-Butene-2; t-2-C4H8; CH3CHCHCH3; CH3CH=CHCH3

Relative Molecular Mass: 56.1063 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
9.45	-11.12	± 0.37	kJ/mol

3D Image of CH3CHCHCH3 (g, trans)

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Top contributors to the provenance of Δ_fH° of CH3CHCHCH3 (g, trans)

The 20 contributors listed below account only for 67.3% of the provenance of Δ_fH° of CH3CHCHCH3 (g, trans).
A total of 139 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
35.9	3611.1	CH3CHCHCH3 (g, trans) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -27.38 ± 0.10 kcal/mol	Kistiakowsky 1935a, as quoted by Cox 1970
12.2	3610.1	CH3CHCHCH3 (g, trans) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -646.90 ± 0.23 kcal/mol	Prosen 1951, as quoted by Cox 1970
2.7	3609.1	4 CH4 (g) → CH3CHCHCH3 (g, trans) + 4 H2 (g)	Δ_rH°(0 K) = 275.78 ± 2.00 kJ/mol	Klippenstein 2017
1.9	3612.6	CH3CHCHCH3 (g, trans) → CH2C(CH3)2 (g)	Δ_rH°(0 K) = -5.11 ± 2.00 kJ/mol	Klippenstein 2017
1.7	3629.6	CH2CHCH2CH3 (g) → CH3CHCHCH3 (g, trans)	Δ_rH°(0 K) = -11.73 ± 2.00 kJ/mol	Klippenstein 2017
1.6	3535.1	CH3CH2CH2CH3 (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -2877.52 ± 0.63 kJ/mol	Pittam 1972
1.6	121.2	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
1.3	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
0.9	3626.1	CH2CHCH2CH3 (g) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -649.33 ± 0.18 kcal/mol	Prosen 1951, as quoted by Cox 1970
0.8	8379.6	CH3CHCHCH3 (g, trans) → CH3CCHCH3 (g, trans) + H (g)	Δ_rH°(0 K) = 447.51 ± 2.0 kJ/mol	Klippenstein 2017
0.8	3767.5	CH3CH2CH2CH2CH3 (g) + CH3CH2CH3 (g) → 2 CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.12 ± 0.35 kcal/mol	Karton 2009b
0.7	3649.1	CH2CHCHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -57.079 ± 0.10 kcal/mol	Kistiakowsky 1936, Prosen 1945c
0.7	3613.5	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.17 ± 0.85 kcal/mol	Ruscic W1RO
0.6	3613.2	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.07 ± 0.90 kcal/mol	Ruscic G4
0.6	3613.4	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.12 ± 0.90 kcal/mol	Ruscic CBS-n
0.6	3613.1	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.04 ± 0.90 kcal/mol	Ruscic G3X
0.5	2134.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
0.5	3612.5	CH3CHCHCH3 (g, trans) → CH2C(CH3)2 (g)	Δ_rH°(0 K) = -1.27 ± 0.9 kcal/mol	Ruscic W1RO
0.5	8380.6	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -2.88 ± 2.0 kJ/mol	Klippenstein 2017
0.5	3613.3	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.02 ± 1.0 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CHCHCH3 (g, trans)

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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
49.6	n-Butane	CH3CH2CH2CH3 (g)		-98.35	-125.66	± 0.23	kJ/mol	58.1222 ± 0.0033	106-97-8*0
30.3	1-Butene	CH2CHCH2CH3 (g)		21.14	0.19	± 0.34	kJ/mol	56.1063 ± 0.0032	106-98-9*0
28.3	cis-2-Butene	CH3CHCHCH3 (g, cis)	$C/C=C\C$	14.31	-6.96	± 0.39	kJ/mol	56.1063 ± 0.0032	590-18-1*0
26.7	iso-Butane	CH(CH3)3 (g)		-105.90	-134.50	± 0.28	kJ/mol	58.1222 ± 0.0033	75-28-5*0
26.3	1-Methyl-1-propenyl	CH3CCHCH3 (g)		239.95	224.56	± 0.67	kJ/mol	55.0984 ± 0.0032	71790-71-1*0
26.3	1-Methyl-1-propenyl	CH3CCHCH3 (g, trans)		239.95	223.77	± 0.67	kJ/mol	55.0984 ± 0.0032	71790-71-1*1
25.3	1,3-Butadiene	CH2CHCHCH2 (g)		125.53	111.06	± 0.31	kJ/mol	54.0904 ± 0.0032	106-99-0*0
25.3	Propane	CH3CH2CH3 (g)		-82.71	-104.99	± 0.16	kJ/mol	44.0956 ± 0.0025	74-98-6*0
24.9	Carbonic acid	C(O)(OH)2 (aq, undissoc)			-698.995	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
23.7	Isobutene	CH2C(CH3)2 (g)		4.16	-16.90	± 0.37	kJ/mol	56.1063 ± 0.0032	115-11-7*0

Most Influential reactions involving CH3CHCHCH3 (g, trans)

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
0.582	3611.1	CH3CHCHCH3 (g, trans) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -27.38 ± 0.10 kcal/mol	Kistiakowsky 1935a, as quoted by Cox 1970
0.152	8380.6	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -2.88 ± 2.0 kJ/mol	Klippenstein 2017
0.132	3610.1	CH3CHCHCH3 (g, trans) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -646.90 ± 0.23 kcal/mol	Prosen 1951, as quoted by Cox 1970
0.111	8379.6	CH3CHCHCH3 (g, trans) → CH3CCHCH3 (g, trans) + H (g)	Δ_rH°(0 K) = 447.51 ± 2.0 kJ/mol	Klippenstein 2017
0.050	3612.6	CH3CHCHCH3 (g, trans) → CH2C(CH3)2 (g)	Δ_rH°(0 K) = -5.11 ± 2.00 kJ/mol	Klippenstein 2017
0.048	8380.5	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -0.73 ± 0.85 kcal/mol	Ruscic W1RO
0.047	8351.1	CH3CHCHCH2 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.27 ± 0.90 kcal/mol	Ruscic G3X
0.047	8351.2	CH3CHCHCH2 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.60 ± 0.90 kcal/mol	Ruscic G4
0.047	8351.4	CH3CHCHCH2 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.40 ± 0.90 kcal/mol	Ruscic CBS-n
0.043	8380.4	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -0.67 ± 0.90 kcal/mol	Ruscic CBS-n
0.043	8380.2	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -0.38 ± 0.90 kcal/mol	Ruscic G4
0.043	8380.1	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -0.79 ± 0.90 kcal/mol	Ruscic G3X
0.043	3629.6	CH2CHCH2CH3 (g) → CH3CHCHCH3 (g, trans)	Δ_rH°(0 K) = -11.73 ± 2.00 kJ/mol	Klippenstein 2017
0.038	8351.3	CH3CHCHCH2 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH2CHCH2 (g)	Δ_rH°(0 K) = 0.47 ± 1.00 kcal/mol	Ruscic CBS-n
0.035	3609.1	4 CH4 (g) → CH3CHCHCH3 (g, trans) + 4 H2 (g)	Δ_rH°(0 K) = 275.78 ± 2.00 kJ/mol	Klippenstein 2017
0.034	8380.3	CH3CCHCH3 (g, trans) + CH3CHCH2 (g) → CH3CHCHCH3 (g, trans) + CH3CCH2 (g)	Δ_rH°(0 K) = -0.72 ± 1.0 kcal/mol	Ruscic CBS-n
0.016	3619.5	CH3CHCHCH3 (g, cis) → CH3CHCHCH3 (g, trans)	Δ_rH°(0 K) = -1.14 ± 0.85 kcal/mol	Ruscic W1RO
0.015	3613.5	CH3CHCHCH3 (g, trans) + CH2CH2 (g) → 2 CH3CHCH2 (g)	Δ_rH°(0 K) = -0.17 ± 0.85 kcal/mol	Ruscic W1RO
0.014	8350.2	CH3CHCHCH3 (g, trans) → CH3CHCHCH2 (g, trans) + H (g)	Δ_rH°(0 K) = 85.16 ± 1.60 kcal/mol	Ruscic G4
0.014	8350.4	CH3CHCHCH3 (g, trans) → CH3CHCHCH2 (g, trans) + H (g)	Δ_rH°(0 K) = 85.82 ± 1.60 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. 1.130 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.