Butane

Formula: C₄H₁₀
Molecular weight: 58.1222
IUPAC Standard InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
IUPAC Standard InChIKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
CAS Registry Number: 106-97-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: n-Butane; Diethyl; Freon 600; Liquefied petroleum gas; LPG; n-C4H10; Butanen; Butani; Methylethylmethane; UN 1011; A 21; HC 600; HC 600 (hydrocarbon); R 600; R 600 (alkane)
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-125.6 ± 0.67	kJ/mol	Ccb	Pittam and Pilcher, 1972	ALS
Δ_fH°_gas	-127.1 ± 0.67	kJ/mol	Cm	Prosen, Maron, et al., 1951	see Prosen and Rossini, 1945; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-2877.5 ± 0.63	kJ/mol	Ccb	Pittam and Pilcher, 1972	Corresponding Δ_fHº_gas = -125.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_gas	-2876.2 ± 0.63	kJ/mol	Cm	Prosen, Maron, et al., 1951	see Prosen and Rossini, 1945; Corresponding Δ_fHº_gas = -127.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_gas	-2878.3 ± 0.63	kJ/mol	Ccb	Rossini, 1934	Corresponding Δ_fHº_gas = -124.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
38.07	50.	Chen S.S., 1975	Recommended values are in good agreement with those calculated by [ Pitzer K.S., 1944, Pitzer K.S., 1946].; GT
55.35	100.
67.32	150.
76.44	200.
92.30	273.15
98.49	298.15
98.95	300.
124.77	400.
148.66	500.
169.28	600.
187.02	700.
202.38	800.
215.73	900.
227.36	1000.
237.48	1100.
246.27	1200.
253.93	1300.
260.58	1400.
266.40	1500.

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
110.58	344.9	Dailey B.P., 1943	Other experimental values of heat capacity [ Sage B.H., 1937] are believed to be less reliable, see [ Chen S.S., 1975].; GT
114.93	359.6
121.75	387.5
137.99	451.6
154.01	521.0
162.26	561.3
170.33	600.8
185.85	692.6

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg) NOTE: High partial pressure may produce unreliable values in the range of 2600 to 3400 cm-1; see scan of original spectrum.; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

Vibrational and/or electronic energy levels

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Data compiled by: Takehiko Shimanouchi

Trans form Symmetry: C_2h Symmetry Number σ = 2

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

ag	1	CH3 d-str	2965	C	ia		2965	sln.	SF(ν₂₀)
ag	2	CH3 s-str	2872	C	ia		2872	sln.
ag	3	CH2 s-str	2853	D	ia		2853	sln.
ag	4	CH3 d-deform	1460	C	ia		1460	sln.	SF(ν₂₂)
ag	5	CH2 scis	1442	D	ia		1442	sln.
ag	6	CH3 s-deform	1382	C	ia				CF
ag	7	CH2 wag	1361	D	ia				CF
ag	8	CH3 rock	1151	C	ia		1151	sln.
ag	9	CC str	1059	C	ia		1059	sln.
ag	10	CC str	837	C	ia		837	sln.
ag	11	CCC deform	425	C	ia		425	sln.
au	12	CH3 d-str	2968	C	2968 S	solid solid	ia		SF(ν₂₇)
au	13	CH2 a-str	2930	C	2930 S	solid solid	ia
au	14	CH3 d-deform	1461	C	1461 S	solid solid	ia		SF(ν₃₀, )OV(ν₃₀,ν₃₁)
au	15	CH2 twist	1257	C	1257 W	sln.	ia
au	16	CH3 rock	948	B	948 M	solid solid	ia
au	17	CH2 rock	731	B	731 S	solid solid	ia
au	18	CH3-CH2 torsion	194	E			ia		CF
au	19	CH2-CH2 torsion	102	E			ia		CF
bg	20	CH3 d-str	2965	C	ia		2965	sln.	SF(ν₁)
bg	21	CH2 a-str	2912	C	ia		2912	sln.
bg	22	CH3 d-deform	1460	C	ia		1460	sln.	SF(ν₄)
bg	23	CH2 twist	1300	C	ia		1300	sln.
bg	24	CH3 rock	1180	D	ia				CF
bg	25	CH2 rock	803	D	ia				CF
bg	26	CH3-CH2 torsion	225	E	ia				CF
bu	27	CH3 d-str	2968	C	2968 S	solid solid	ia		SF(ν₁₂)
bu	28	CH3 s-str	2870	C	2870 S	solid solid	ia
bu	29	CH2 s-str	2853	E			ia		SF(ν₃)
bu	30	CH3 d-deform	1461	C	1461 S	solid solid	ia		SF(ν₁₄, )OV(ν₁₄,ν₃₁)
bu	31	CH2 scis	1461	C	1461 S	solid solid	ia		OV(ν₁₄,ν₃₀)
bu	32	CH3 s-deform	1379	B	1379 M	solid solid	ia
bu	33	CH2 wag	1290	B	1290 W	solid solid	ia
bu	34	CC str	1009	C	1009 W	sln.	ia
bu	35	CH3 rock	964	B	964 M	solid solid	ia
bu	36	CCC deform	271	E			ia		CF

Source: Shimanouchi, 1972

Gauche form Symmetry: C₂ Symmetry Number σ = 2

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

a	1	CH3 d-str	2968	C					Deduced from the corresponding frequencies of the trans form
a	2	CH3 d-str	2968	C					Deduced from the corresponding frequencies of the trans form
a	3	CH2 a-str	2920	D					Deduced from the corresponding frequencies of the trans form
a	4	CH3 s-str	2870	C					Deduced from the corresponding frequencies of the trans form
a	5	CH2 s-str	2860	D					Deduced from the corresponding frequencies of the trans form
a	6	CH3 d-deform	1460	C					Deduced from the corresponding frequencies of the trans form
a	7	CH3 d-deform	1460	C					Deduced from the corresponding frequencies of the trans form
a	8	CH2 scis	1450	D					Deduced from the corresponding frequencies of the trans form
a	9	CH3 s-deform	1380	C					Deduced from the corresponding frequencies of the trans form
a	10	CH2 wag	1350	C	1350 W	liq.
a	11	CH2 twist	1281	C			1281	liq.
a	12	CH3 rock	1168	D			1168	liq.
a	13	CC str	1077	D			1077	liq.
a	14	CH3 rock	980	D			980	liq.	OV(ν₃₂)
a	15	CC str	827	D			827	liq.
a	16	CH2 rock	788	C	788 M	liq.	789	liq.
a	17	CCC deform	320	C			320	liq.
a	18	CH3-CH2 torsion	201	E					CF
a	19	CH2-CH2 torsion	101	E					CF
b	20	CH3 d-str	2968	C					Deduced from the corresponding frequencies of the trans form
b	21	CH3 d-str	2968	C					Deduced from the corresponding frequencies of the trans form
b	22	CH2 a-str	2920	D					Deduced from the corresponding frequencies of the trans form
b	23	CH3 s-str	2870	C					Deduced from the corresponding frequencies of the trans form
b	24	CH2 s-str	2860	D					Deduced from the corresponding frequencies of the trans form
b	25	CH3 d-deform	1460	C					Deduced from the corresponding frequencies of the trans form
b	26	CH3 d-deform	1460	C					Deduced from the corresponding frequencies of the trans form
b	27	CH2 scis	1450	D					Deduced from the corresponding frequencies of the trans form
b	28	CH3 s-deform	1380	C					Deduced from the corresponding frequencies of the trans form
b	29	CH2 wag	1370	D			1370 VW	liq.
b	30	CH2 twist	1233	C	1233 W	liq.
b	31	CC str	1133	D	1133 M	liq.
b	32	CH3 rock	980	D			980	liq.	OV(ν₁₄,ν₃₀)
b	33	CH3 rock	955	C			955	liq.
b	34	CH2 rock	747	C	747 S	liq.
b	35	CCC deform	469	D					CF
b	36	CH3-CH2 torsion	197	E					CF

Source: Shimanouchi, 1972

Notes

Strong

Medium

Weak

Very weak

Inactive

Calculated frequency

Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.

Overlapped by band indicated in parentheses.

1~3 cm^-1 uncertainty

3~6 cm^-1 uncertainty

6~15 cm^-1 uncertainty

15~30 cm^-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Notes

Pittam and Pilcher, 1972
Pittam, D.A.; Pilcher, G., Measurements of heats of combustion by flame calorimetry. Part 8.-Methane, ethane, propane, n-butane and 2-methylpropane, J. Chem. Soc. Faraday Trans. 1, 1972, 68, 2224-2229. [all data]

Prosen, Maron, et al., 1951
Prosen, E.J.; Maron, F.W.; Rossini, F.D., Heats of combustion, formation, and insomerization of ten C₄ hydrocarbons, J. Res. NBS, 1951, 46, 106-112. [all data]

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of formation and combustion of 1,3-butadiene and styrene, J. Res. NBS, 1945, 34, 59-63. [all data]

Rossini, 1934
Rossini, F.D., Calorimetric determination of the heats of combustion of ethane, propane, normal butane, and normal pentane, J. Res. NBS, 1934, 12, 735-750. [all data]

Chen S.S., 1975
Chen S.S., Ideal gas thermodynamic properties and isomerization of n-butane and isobutane, J. Phys. Chem. Ref. Data, 1975, 4, 859-869. [all data]

Pitzer K.S., 1944
Pitzer K.S., Thermodynamics of gaseous paraffins. Specific heat and related properties, Ind. Eng. Chem., 1944, 36, 829-831. [all data]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

Dailey B.P., 1943
Dailey B.P., Heat capacities and hindered rotation in n-butane and isobutane, J. Am. Chem. Soc., 1943, 65, 44-46. [all data]

Sage B.H., 1937
Sage B.H., Phase equilibria in hydrocarbon systems. XX. Isobaric heat capacity of gaseous propane, n-butane, isobutane, and n-pentane, Ind. Eng. Chem., 1937, 29, 1309-1314. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Notes

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Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas

Δ_cH°_gas Enthalpy of combustion of gas at standard conditions

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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C_p,gas	Constant pressure heat capacity of gas
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions

Butane

Data at NIST subscription sites:

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

IR Spectrum

Vibrational and/or electronic energy levels

Trans form Symmetry: C2h Symmetry Number σ = 2

Gauche form Symmetry: C2 Symmetry Number σ = 2

Notes

References

Notes

Trans form Symmetry: C_2h Symmetry Number σ = 2

Gauche form Symmetry: C₂ Symmetry Number σ = 2