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].

t-Butyl

Formula: (CH3)3C (g)

CAS RN: 1605-73-8

ATcT ID: 1605-73-8*0

SMILES: C[C](C)C

InChI: InChI=1S/C4H9/c1-4(2)3/h1-3H3

InChIKey: IIVWHGMLFGNMOW-UHFFFAOYSA-N

Hills Formula: C4H9

2D Image:

Aliases: (CH3)3C; t-Butyl; t-Butyl radical; tert-Butyl; 1,1-Dimethylethyl; 2-Methyl-2-propyl; C(CH3)3; CH3C(CH3)2; (CH3)2CCH3; CH3C(CH3)CH3; t-Bu; t-C4H9

Relative Molecular Mass: 57.1143 ± 0.0033

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
75.36	50.07	± 0.68	kJ/mol

3D Image of (CH3)3C (g)

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Top contributors to the provenance of Δ_fH° of (CH3)3C (g)

The 20 contributors listed below account only for 66.7% of the provenance of Δ_fH° of (CH3)3C (g).
A total of 80 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
10.7	3741.1	4 CH4 (g) → (CH3)3C (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 341.73 ± 2.00 kJ/mol	Klippenstein 2017
9.5	3748.6	CH(CH3)3 (g) → (CH3)3C (g) + H (g)	Δ_rH°(0 K) = 397.50 ± 2.00 kJ/mol	Klippenstein 2017
7.8	3745.1	(CH3)3C (g) + HBr (g) → CH(CH3)3 (g) + Br (g)	Δ_rG°(388 K) = -17.6 ± 2.2 kJ/mol	Russell 1988b, 3rd Law
6.6	3751.6	(CH3)3C (g) → CH3CH2CH2CH2 (g)	Δ_rH°(0 K) = 27.63 ± 2.00 kJ/mol	Klippenstein 2017
5.6	3752.6	(CH3)3C (g) → CH3CH2CHCH3 (g)	Δ_rH°(0 K) = 15.39 ± 2.00 kJ/mol	Klippenstein 2017
5.3	3756.6	(CH3)2CHCH2 (g) → (CH3)3C (g)	Δ_rH°(0 K) = -22.25 ± 2.00 kJ/mol	Klippenstein 2017
2.9	3745.2	(CH3)3C (g) + HBr (g) → CH(CH3)3 (g) + Br (g)	Δ_rH°(388 K) = -34.5 ± 3.6 kJ/mol	Russell 1988b, 2nd Law
2.0	3749.5	2 CH3CHCH3 (g) → CH3CH2 (g) + (CH3)3C (g)	Δ_rH°(0 K) = -0.77 ± 0.85 kcal/mol	Ruscic W1RO
2.0	3737.9	(CH3)3C (g) → [(CH3)3C]+ (g)	Δ_rH°(0 K) = 6.827 ± 0.040 eV	Ruscic W1RO
1.8	3749.2	2 CH3CHCH3 (g) → CH3CH2 (g) + (CH3)3C (g)	Δ_rH°(0 K) = -1.28 ± 0.90 kcal/mol	Ruscic G4
1.8	3749.4	2 CH3CHCH3 (g) → CH3CH2 (g) + (CH3)3C (g)	Δ_rH°(0 K) = -1.17 ± 0.90 kcal/mol	Ruscic CBS-n
1.8	3749.1	2 CH3CHCH3 (g) → CH3CH2 (g) + (CH3)3C (g)	Δ_rH°(0 K) = -1.25 ± 0.90 kcal/mol	Ruscic G3X
1.4	3749.3	2 CH3CHCH3 (g) → CH3CH2 (g) + (CH3)3C (g)	Δ_rH°(0 K) = -1.06 ± 1.0 kcal/mol	Ruscic CBS-n
1.1	3738.5	[(CH3)3C]- (g) → (CH3)3C (g)	Δ_rH°(0 K) = -0.048 ± 0.050 eV	Ruscic W1RO
1.0	3751.5	(CH3)3C (g) → CH3CH2CH2CH2 (g)	Δ_rH°(0 K) = 6.49 ± 1.2 kcal/mol	Ruscic W1RO
0.9	3748.5	CH(CH3)3 (g) → (CH3)3C (g) + H (g)	Δ_rH°(0 K) = 95.16 ± 1.50 kcal/mol	Ruscic W1RO
0.9	3754.1	4 CH4 (g) → (CH3)2CHCH2 (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 363.98 ± 2.00 kJ/mol	Klippenstein 2017
0.9	3751.4	(CH3)3C (g) → CH3CH2CH2CH2 (g)	Δ_rH°(0 K) = 6.73 ± 1.3 kcal/mol	Ruscic CBS-n
0.9	3751.2	(CH3)3C (g) → CH3CH2CH2CH2 (g)	Δ_rH°(0 K) = 6.47 ± 1.3 kcal/mol	Ruscic G4
0.8	3752.5	(CH3)3C (g) → CH3CH2CHCH3 (g)	Δ_rH°(0 K) = 3.68 ± 1.2 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of (CH3)3C (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
50.8	2-Hydroxy-1,1-dimethylethyl	(CH3)2CCH2OH (g)	-71.6	-96.5	± 1.4	kJ/mol	73.1137 ± 0.0033	5723-75-1*0
28.6	sec-Butyl	CH3CH2CHCH3 (g)	91.35	66.59	± 0.71	kJ/mol	57.1143 ± 0.0033	2348-55-2*0
27.7	iso-Butyl	(CH3)2CHCH2 (g)	97.34	73.35	± 0.78	kJ/mol	57.1143 ± 0.0033	4630-45-9*0
27.0	n-Butyl	CH3CH2CH2CH2 (g)	103.10	80.60	± 0.60	kJ/mol	57.1143 ± 0.0033	2492-36-6*0
24.1	iso-Propyl	CH3CHCH3 (g)	105.68	88.81	± 0.38	kJ/mol	43.0877 ± 0.0024	2025-55-0*0
22.1	iso-Butane	CH(CH3)3 (g)	-105.87	-134.47	± 0.27	kJ/mol	58.1222 ± 0.0033	75-28-5*0
17.7	n-Butane	CH3CH2CH2CH3 (g)	-98.22	-125.53	± 0.19	kJ/mol	58.1222 ± 0.0033	106-97-8*0
16.5	Isobutene	CH2C(CH3)2 (g)	4.31	-16.75	± 0.32	kJ/mol	56.1063 ± 0.0032	115-11-7*0
15.7	Propane	CH3CH2CH3 (g)	-82.71	-104.99	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
14.0	n-Butylium	[CH3CH2CH2CH2]+ (g)	827.7	803.4	± 1.1	kJ/mol	57.1137 ± 0.0033	25453-90-1*0

Most Influential reactions involving (CH3)3C (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
0.192	3756.6	(CH3)2CHCH2 (g) → (CH3)3C (g)	Δ_rH°(0 K) = -22.25 ± 2.00 kJ/mol	Klippenstein 2017
0.171	3752.6	(CH3)3C (g) → CH3CH2CHCH3 (g)	Δ_rH°(0 K) = 15.39 ± 2.00 kJ/mol	Klippenstein 2017
0.148	3751.6	(CH3)3C (g) → CH3CH2CH2CH2 (g)	Δ_rH°(0 K) = 27.63 ± 2.00 kJ/mol	Klippenstein 2017
0.114	3741.1	4 CH4 (g) → (CH3)3C (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 341.73 ± 2.00 kJ/mol	Klippenstein 2017
0.112	3748.6	CH(CH3)3 (g) → (CH3)3C (g) + H (g)	Δ_rH°(0 K) = 397.50 ± 2.00 kJ/mol	Klippenstein 2017
0.095	3955.5	(CH3)2CCH2OH (g) + CH3CH2 (g) → (CH3)3C (g) + CH2CH2OH (g, gauche-syn)	Δ_rH°(0 K) = 0.57 ± 0.9 kcal/mol	Ruscic W1RO
0.094	3745.1	(CH3)3C (g) + HBr (g) → CH(CH3)3 (g) + Br (g)	Δ_rG°(388 K) = -17.6 ± 2.2 kJ/mol	Russell 1988b, 3rd Law
0.092	3957.5	(CH3)2CCH2OH (g) + CH3CH2CH3 (g) → (CH3)3C (g) + CH3CH2CH2OH (g)	Δ_rH°(0 K) = -0.50 ± 0.9 kcal/mol	Ruscic W1RO
0.090	3956.5	(CH3)2CCH2OH (g) + CH3CH3 (g) → (CH3)3C (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.53 ± 0.9 kcal/mol	Ruscic W1RO
0.082	3737.9	(CH3)3C (g) → [(CH3)3C]+ (g)	Δ_rH°(0 K) = 6.827 ± 0.040 eV	Ruscic W1RO
0.077	3955.4	(CH3)2CCH2OH (g) + CH3CH2 (g) → (CH3)3C (g) + CH2CH2OH (g, gauche-syn)	Δ_rH°(0 K) = 0.74 ± 1.0 kcal/mol	Ruscic CBS-n
0.077	3955.2	(CH3)2CCH2OH (g) + CH3CH2 (g) → (CH3)3C (g) + CH2CH2OH (g, gauche-syn)	Δ_rH°(0 K) = 0.55 ± 1.0 kcal/mol	Ruscic G4
0.075	3738.5	[(CH3)3C]- (g) → (CH3)3C (g)	Δ_rH°(0 K) = -0.048 ± 0.050 eV	Ruscic W1RO
0.074	3957.4	(CH3)2CCH2OH (g) + CH3CH2CH3 (g) → (CH3)3C (g) + CH3CH2CH2OH (g)	Δ_rH°(0 K) = -0.37 ± 1.0 kcal/mol	Ruscic CBS-n
0.074	3957.2	(CH3)2CCH2OH (g) + CH3CH2CH3 (g) → (CH3)3C (g) + CH3CH2CH2OH (g)	Δ_rH°(0 K) = -0.35 ± 1.0 kcal/mol	Ruscic G4
0.073	3956.2	(CH3)2CCH2OH (g) + CH3CH3 (g) → (CH3)3C (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.29 ± 1.0 kcal/mol	Ruscic G4
0.073	3956.4	(CH3)2CCH2OH (g) + CH3CH3 (g) → (CH3)3C (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.33 ± 1.0 kcal/mol	Ruscic CBS-n
0.064	3955.1	(CH3)2CCH2OH (g) + CH3CH2 (g) → (CH3)3C (g) + CH2CH2OH (g, gauche-syn)	Δ_rH°(0 K) = 0.68 ± 1.1 kcal/mol	Ruscic G3X
0.061	3957.1	(CH3)2CCH2OH (g) + CH3CH2CH3 (g) → (CH3)3C (g) + CH3CH2CH2OH (g)	Δ_rH°(0 K) = -0.53 ± 1.1 kcal/mol	Ruscic G3X
0.060	3956.1	(CH3)2CCH2OH (g) + CH3CH3 (g) → (CH3)3C (g) + CH3CH2OH (g)	Δ_rH°(0 K) = -0.39 ± 1.1 kcal/mol	Ruscic G3X

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.