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].

2,2-Dimethylbutane

Formula: CH3CH2C(CH3)3 (cr,l)

CAS RN: 75-83-2

ATcT ID: 75-83-2*500

SMILES: CCC(C)(C)C

InChI: InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N

Hills Formula: C6H14

2D Image:

Aliases: CH3CH2C(CH3)3; 2,2-Dimethylbutane; neo-Hexane; Neohexane; tert-Butylethane; (CH3)3CCH2CH3; NSC 74126; UN 1208

Relative Molecular Mass: 86.1754 ± 0.0049

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-187.94	-213.65	± 0.75	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3CH2C(CH3)3 (cr,l)

The 20 contributors listed below account only for 89.0% of the provenance of Δ_fH° of CH3CH2C(CH3)3 (cr,l).
A total of 22 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
52.1	3838.1	CH3CH2C(CH3)3 (cr,l) → CH3CH2CH2CH2CH2CH3 (cr,l)	Δ_rH°(298.15 K) = 3.49 ± 0.21 kcal/mol	Prosen 1941
3.0	3835.5	CH3CH2C(CH3)3 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.90 ± 0.85 kcal/mol	Karton 2009b, Ruscic W1RO
2.7	3835.2	CH3CH2C(CH3)3 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.66 ± 0.90 kcal/mol	Ruscic G4
2.7	3835.4	CH3CH2C(CH3)3 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -1.18 ± 0.90 kcal/mol	Ruscic CBS-n
2.7	3835.1	CH3CH2C(CH3)3 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.68 ± 0.90 kcal/mol	Ruscic G3X
2.6	3836.5	CH3CH2C(CH3)3 (g) + CH(CH3)3 (g) → C(CH3)4 (g) + CH3CH2CH(CH3)2 (g)	Δ_rH°(0 K) = -0.29 ± 0.85 kcal/mol	Karton 2009b, Ruscic W1RO
2.4	3836.4	CH3CH2C(CH3)3 (g) + CH(CH3)3 (g) → C(CH3)4 (g) + CH3CH2CH(CH3)2 (g)	Δ_rH°(0 K) = -0.64 ± 0.90 kcal/mol	Ruscic CBS-n
2.4	3836.1	CH3CH2C(CH3)3 (g) + CH(CH3)3 (g) → C(CH3)4 (g) + CH3CH2CH(CH3)2 (g)	Δ_rH°(0 K) = -0.17 ± 0.90 kcal/mol	Ruscic G3X
2.4	3836.2	CH3CH2C(CH3)3 (g) + CH(CH3)3 (g) → C(CH3)4 (g) + CH3CH2CH(CH3)2 (g)	Δ_rH°(0 K) = -0.14 ± 0.90 kcal/mol	Ruscic G4
2.2	3835.3	CH3CH2C(CH3)3 (g) + CH3CH2CH3 (g) → C(CH3)4 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.65 ± 1.00 kcal/mol	Ruscic CBS-n
1.9	3836.3	CH3CH2C(CH3)3 (g) + CH(CH3)3 (g) → C(CH3)4 (g) + CH3CH2CH(CH3)2 (g)	Δ_rH°(0 K) = -0.17 ± 1.00 kcal/mol	Ruscic CBS-n
1.8	3815.2	CH3CH2CH2CH2CH2CH3 (cr,l) + 19/2 O2 (g) → 6 CO2 (g) + 7 H2O (cr,l)	Δ_rH°(298.15 K) = -995.01 ± 0.13 kcal/mol	Good 1969
1.5	3834.6	CH3CH2C(CH3)3 (g) → CH3CH2CH2CH2CH2CH3 (g)	Δ_rH°(0 K) = 3.13 ± 1.2 kcal/mol	Karton 2009b, Ruscic W1RO
1.3	3834.5	CH3CH2C(CH3)3 (g) → CH3CH2CH2CH2CH2CH3 (g)	Δ_rH°(0 K) = 3.75 ± 1.3 kcal/mol	Ruscic CBS-n
1.3	3834.3	CH3CH2C(CH3)3 (g) → CH3CH2CH2CH2CH2CH3 (g)	Δ_rH°(0 K) = 4.06 ± 1.3 kcal/mol	Ruscic G4
1.1	3783.1	C(CH3)4 (l) + 8 O2 (g) → 5 CO2 (g) + 6 H2O (cr,l)	Δ_rH°(298.15 K) = -834.70 ± 0.14 kcal/mol	Good 1970
1.1	3834.2	CH3CH2C(CH3)3 (g) → CH3CH2CH2CH2CH2CH3 (g)	Δ_rH°(0 K) = 4.10 ± 1.4 kcal/mol	Ruscic G3X
1.0	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
1.0	3815.3	CH3CH2CH2CH2CH2CH3 (cr,l) + 19/2 O2 (g) → 6 CO2 (g) + 7 H2O (cr,l)	Δ_rH°(298.15 K) = -995.00 ± 0.17 kcal/mol	Jessup 1937, Prosen 1945
0.8	3834.4	CH3CH2C(CH3)3 (g) → CH3CH2CH2CH2CH2CH3 (g)	Δ_rH°(0 K) = 3.93 ± 1.6 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2C(CH3)3 (cr,l)

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
99.4	2,2-Dimethylbutane	CH3CH2C(CH3)3 (g)	-145.30	-185.73	± 0.75	kJ/mol	86.1754 ± 0.0049	75-83-2*0
35.0	n-Hexane	CH3CH2CH2CH2CH2CH3 (cr,l)	-179.84	-198.50	± 0.32	kJ/mol	86.1754 ± 0.0049	110-54-3*500
34.6	n-Hexane	CH3CH2CH2CH2CH2CH3 (g)	-129.91	-166.78	± 0.32	kJ/mol	86.1754 ± 0.0049	110-54-3*0
25.8	neo-Pentane	C(CH3)4 (g)	-134.25	-167.13	± 0.38	kJ/mol	72.1488 ± 0.0041	463-82-1*0
25.7	neo-Pentane	C(CH3)4 (l)		-189.52	± 0.38	kJ/mol	72.1488 ± 0.0041	463-82-1*500
21.5	iso-Pentane	CH3CH2CH(CH3)2 (g)	-118.93	-152.98	± 0.39	kJ/mol	72.1488 ± 0.0041	78-78-4*0
21.5	iso-Pentane	CH3CH2CH(CH3)2 (l)		-178.20	± 0.39	kJ/mol	72.1488 ± 0.0041	78-78-4*500
20.5	n-Pentane	CH3CH2CH2CH2CH3 (g)	-114.19	-146.07	± 0.29	kJ/mol	72.1488 ± 0.0041	109-66-0*0
20.4	n-Pentane	CH3CH2CH2CH2CH3 (cr,l)	-155.83	-172.80	± 0.30	kJ/mol	72.1488 ± 0.0041	109-66-0*500
20.1	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.995	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000

Most Influential reactions involving CH3CH2C(CH3)3 (cr,l)

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
0.997	3837.1	CH3CH2C(CH3)3 (cr,l) → CH3CH2C(CH3)3 (g)	Δ_rH°(298.15 K) = 27.93 ± 0.08 kJ/mol	Majer 1985
0.634	3838.1	CH3CH2C(CH3)3 (cr,l) → CH3CH2CH2CH2CH2CH3 (cr,l)	Δ_rH°(298.15 K) = 3.49 ± 0.21 kcal/mol	Prosen 1941

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.