Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

n-Butane

Formula: CH3CH2CH2CH3 (g)

CAS RN: 106-97-8

ATcT ID: 106-97-8*0

SMILES: CCCC

InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

InChIKey: IJDNQMDRQITEOD-UHFFFAOYSA-N

Hills Formula: C4H10

2D Image:

Aliases: CH3CH2CH2CH3; n-Butane; Butane; n-C4H10; Freon 600; HC 600; UN 1075; CH3(CH2)2CH3

Relative Molecular Mass: 58.1222 ± 0.0033

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-98.38	-125.69	± 0.23	kJ/mol

3D Image of CH3CH2CH2CH3 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH3CH2CH2CH3 (g)

The 20 contributors listed below account only for 47.3% of the provenance of Δ_fH° of CH3CH2CH2CH3 (g).
A total of 439 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
7.1	3574.1	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
4.3	125.2	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
4.1	3688.1	CH2CHCHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -57.079 ± 0.10 kcal/mol	Kistiakowsky 1936, Prosen 1945c
3.8	2287.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
3.7	3806.5	CH3CH2CH2CH2CH3 (g) + CH3CH2CH3 (g) → 2 CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -0.12 ± 0.35 kcal/mol	Karton 2009b
2.7	3665.1	CH2CHCH2CH3 (g) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -649.32 ± 0.18 kcal/mol	Prosen 1951
2.4	3649.1	CH3CHCHCH3 (g, trans) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -646.89 ± 0.23 kcal/mol	Prosen 1951
2.3	3574.2	CH3CH2CH2CH3 (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -687.41 ± 0.15 (×1.756) kcal/mol	Prosen 1951
1.8	3812.1	CH3CH2CH(CH3)2 (g) + CH3CH2CH3 (g) → CH(CH3)3 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -0.48 ± 0.31 kcal/mol	Prosen 1945
1.5	3584.2	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = 8.59 ± 0.79 kJ/mol	Prosen 1951
1.5	3666.1	CH2CHCH2CH3 (g) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -30.10 ± 0.10 kcal/mol	Kistiakowsky 1935a, as quoted by Cox 1970
1.5	2142.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
1.4	3572.9	CH3CH2CH2CH3 (g) → 4 C (g) + 10 H (g)	Δ_rH°(0 K) = 1220.02 ± 0.35 kcal/mol	Karton 2017
1.3	3852.1	CH3CH2CH2CH2CH2CH3 (g) + CH3CH2CH3 (g) → CH3CH2CH2CH2CH3 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -0.03 ± 0.31 kcal/mol	Prosen 1945
1.3	3584.5	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(380 K) = 2.32 ± 0.20 kcal/mol	Pines 1945, 2nd Law
1.3	3656.1	CH3CHCHCH3 (g, cis) + 6 O2 (g) → 4 CO2 (g) + 4 H2O (cr,l)	Δ_rH°(298.15 K) = -647.64 ± 0.29 kcal/mol	Prosen 1951
1.3	3584.1	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = 8.54 ± 0.86 kJ/mol	Pittam 1972
1.2	3576.1	CH3CH2CH2CH3 (g) + CH3CH3 (g) → 2 CH3CH2CH3 (g)	Δ_rH°(298.15 K) = 0.11 ± 1.14 kJ/mol	Pittam 1972
1.1	3582.1	CH(CH3)3 (g) + 13/2 O2 (g) → 4 CO2 (g) + 5 H2O (cr,l)	Δ_rH°(298.15 K) = -2868.98 ± 0.59 (×1.114) kJ/mol	Pittam 1972
0.9	3650.1	CH3CHCHCH3 (g, trans) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -27.643 ± 0.060 kcal/mol	Kistiakowsky 1935a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3CH2CH2CH3 (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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
67.0	trans-2-Butene	CH3CHCHCH3 (g, trans)		9.55	-11.02	± 0.30	kJ/mol	56.1063 ± 0.0032	624-64-6*0
50.4	1-Butene	CH2CHCH2CH3 (g)		21.12	0.17	± 0.34	kJ/mol	56.1063 ± 0.0032	106-98-9*0
48.5	cis-2-Butene	CH3CHCHCH3 (g, cis)	$C/C=C\C$	14.29	-6.98	± 0.39	kJ/mol	56.1063 ± 0.0032	590-18-1*0
46.2	1,3-Butadiene	CH2CHCHCH2 (g)		125.51	111.03	± 0.30	kJ/mol	54.0904 ± 0.0032	106-99-0*0
45.8	iso-Butane	CH(CH3)3 (g)		-105.96	-134.56	± 0.27	kJ/mol	58.1222 ± 0.0033	75-28-5*0
44.7	Propane	CH3CH2CH3 (g)		-82.74	-105.03	± 0.15	kJ/mol	44.0956 ± 0.0025	74-98-6*0
41.2	Carbonic acid	C(O)(OH)2 (aq, undissoc)			-698.665	± 0.028	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
37.9	Isobutene	CH2C(CH3)2 (g)		4.22	-16.84	± 0.32	kJ/mol	56.1063 ± 0.0032	115-11-7*0
37.9	Water	H2O (cr,l)		-286.270	-285.798	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
37.9	Water	H2O (l)			-285.798	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

Most Influential reactions involving CH3CH2CH2CH3 (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
0.760	3650.1	CH3CHCHCH3 (g, trans) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -27.643 ± 0.060 kcal/mol	Kistiakowsky 1935a
0.658	3657.1	CH3CHCHCH3 (g, cis) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -28.33 ± 0.10 kcal/mol	Kistiakowsky 1935a, as quoted by Cox 1970
0.496	3666.1	CH2CHCH2CH3 (g) + H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -30.10 ± 0.10 kcal/mol	Kistiakowsky 1935a, as quoted by Cox 1970
0.431	3688.1	CH2CHCHCH2 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -57.079 ± 0.10 kcal/mol	Kistiakowsky 1936, Prosen 1945c
0.141	7833.6	CH(CHCHCH) (g) + CH3CH2CH2CH3 (g) → CH2(CH2CH2CH2) (g) + CH2CHCHCH2 (g)	Δ_rH°(0 K) = -159.84 ± 2.00 kJ/mol	Klippenstein 2017
0.130	3614.5	[CH3CH2CHCH3]- (g) + CH3CH2CH3 (g) → CH3CH2CH2CH3 (g) + [CH3CH2CH2]- (g)	Δ_rH°(0 K) = 0.63 ± 0.8 kcal/mol	Ruscic W1RO
0.130	3599.5	[CH3CH2CH2CH2]- (g) + CH3CH2CH3 (g) → CH3CH2CH2CH3 (g) + [CH3CH2CH2]- (g)	Δ_rH°(0 K) = 0.33 ± 0.8 kcal/mol	Ruscic W1RO
0.129	3697.1	CH3CCCH3 (g) + 2 H2 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(355.15 K) = -65.595 ± 0.300 kcal/mol	Conn 1939
0.124	3812.1	CH3CH2CH(CH3)2 (g) + CH3CH2CH3 (g) → CH(CH3)3 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = -0.48 ± 0.31 kcal/mol	Prosen 1945
0.121	3607.6	CH3CH2CH2CH3 (g) → CH3CH2CHCH3 (g) + H (g)	Δ_rH°(0 K) = 405.46 ± 2.00 kJ/mol	Klippenstein 2017
0.120	3611.6	CH3CH2CHCH3 (g) + CH3CH2CH3 (g) → CH3CHCH3 (g) + CH3CH2CH2CH3 (g)	Δ_rH°(0 K) = -1.00 ± 2.00 kJ/mol	Klippenstein 2017
0.117	3615.5	[CH3CH2CHCH3]- (g) + CH3CH3 (g) → CH3CH2CH2CH3 (g) + [CH3CH2]- (g)	Δ_rH°(0 K) = 4.86 ± 0.8 kcal/mol	Ruscic W1RO
0.116	3600.5	[CH3CH2CH2CH2]- (g) + CH3CH3 (g) → CH3CH2CH2CH3 (g) + [CH3CH2]- (g)	Δ_rH°(0 K) = 4.56 ± 0.8 kcal/mol	Ruscic W1RO
0.106	3584.2	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = 8.59 ± 0.79 kJ/mol	Prosen 1951
0.103	3613.5	CH3CH2CH2CH3 (g) → [CH3CH2CHCH3]- (g) + H+ (g)	Δ_rH°(0 K) = 413.88 ± 0.90 kcal/mol	Ruscic W1RO
0.103	3598.5	CH3CH2CH2CH3 (g) → [CH3CH2CH2CH2]- (g) + H+ (g)	Δ_rH°(0 K) = 414.18 ± 0.90 kcal/mol	Ruscic W1RO
0.099	3574.1	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
0.094	3584.5	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(380 K) = 2.32 ± 0.20 kcal/mol	Pines 1945, 2nd Law
0.089	3584.1	CH(CH3)3 (g) → CH3CH2CH2CH3 (g)	Δ_rH°(298.15 K) = 8.54 ± 0.86 kJ/mol	Pittam 1972
0.089	3592.1	CH3CH2CH2CH2 (g) + CH3CH2CH3 (g) → CH3CH2CH2 (g) + CH3CH2CH2CH3 (g)	Δ_rG°(525 K) = -0.1 ± 2 kJ/mol	Seetula 1997, 3rd Law, est unc

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.