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Butane

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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
Deltafgas-30.03 ± 0.16kcal/molCcbPittam and Pilcher, 1972ALS
Deltafgas-30.37 ± 0.16kcal/molCmProsen, Maron, et al., 1951see Prosen and Rossini, 1945; ALS
Quantity Value Units Method Reference Comment
Deltacgas-687.75 ± 0.15kcal/molCcbPittam and Pilcher, 1972Corresponding «DELTA»fgas = -30.03 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacgas-687.42 ± 0.15kcal/molCmProsen, Maron, et al., 1951see Prosen and Rossini, 1945; Corresponding «DELTA»fgas = -30.36 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacgas-687.94 ± 0.15kcal/molCcbRossini, 1934Corresponding «DELTA»fgas = -29.84 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
9.09950.Chen S.S., 1975Recommended values are in good agreement with those calculated by [ Pitzer K.S., 1944, Pitzer K.S., 1946].; GT
13.23100.
16.09150.
18.27200.
22.06273.15
23.54298.15
23.65300.
29.821400.
35.531500.
40.459600.
44.699700.
48.370800.
51.561900.
54.3401000.
56.7591100.
58.8601200.
60.6911300.
62.2801400.
63.6711500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
26.429344.9Dailey B.P., 1943Other experimental values of heat capacity [ Sage B.H., 1937] are believed to be less reliable, see [ Chen S.S., 1975].; GT
27.469359.6
29.099387.5
32.980451.6
36.809521.0
38.781561.3
40.710600.8
44.419692.6

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid55.21cal/mol*KN/AAston and Messerly, 1940Using extrapolated values of Cp 273 to 298 K for the superheated liquid.
liquid54.21cal/mol*KN/AParks, Shomate, et al., 1937Calculated from heat capacity data reported by 31HUF/PAR. Extrapolation below 67 K, 41.34 J/mol*K.
liquid54.90cal/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 48.95 J/mol*K. Extrapolated above 262 K.

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
31.649270.Aston and Messerly, 1940T = 11 to 270 K.
31.00261.8Huffman, Parks, et al., 1931T = 69 to 262 K. Value is unsmoothed experimental datum.

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil273. ± 1.KAVGN/AAverage of 33 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus136. ± 3.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple134.6 ± 0.7KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ptriple0.000007atmN/AYounglove and Ely, 1987Uncertainty assigned by TRC = 8.×10-9 atm; TRC
Ptriple0.000007atmN/AHaynes and Goodwin, 1982TRC
Quantity Value Units Method Reference Comment
Tc425. ± 1.KAVGN/AAverage of 18 values; Individual data points
Quantity Value Units Method Reference Comment
Pc37.45 ± 0.09atmAVGN/AAverage of 15 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.255l/molN/AAmbrose and Tsonopoulos, 1995 
Vc0.263l/molN/ALi and Kiran, 1988Uncertainty assigned by TRC = 0.01 l/mol; TRC
Vc0.2551l/molN/AYounglove and Ely, 1987Uncertainty assigned by TRC = 0.001 l/mol; TRC
Vc0.258l/molN/ABeattie, Simard, et al., 1939Uncertainty assigned by TRC = 0.003 l/mol; from graphical plot of isotherms; TRC
Quantity Value Units Method Reference Comment
rhoc3.92 ± 0.03mol/lAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap5.35kcal/molN/AReid, 1972AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
5.3511272.05N/AAston and Messerly, 1940P = 101.325 kPa; DH
5.363272.7N/AMajer and Svoboda, 1985 
5.47308.N/ASako, Horiguchi, et al., 1997Based on data from 300. - 315. K.; AC
5.59277.AStephenson and Malanowski, 1987Based on data from 195. - 292. K.; AC
5.54288.AStephenson and Malanowski, 1987Based on data from 273. - 321. K.; AC
5.40331.AStephenson and Malanowski, 1987Based on data from 316. - 383. K.; AC
5.45390.AStephenson and Malanowski, 1987Based on data from 375. - 425. K.; AC
6.5198.AStephenson and Malanowski, 1987Based on data from 135. - 213. K. See also Carruth and Kobayashi, 1973.; AC
5.52264.N/AWackher, Linn, et al., 1945Based on data from 206. - 279. K. See also Boublik, Fried, et al., 1984.; AC
5.02 ± 0.02272.66VAston and Messerly, 1940, 2Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 5.35 ± 0.15 kcal/mol; hfusion=1.11 kcal/mol; ALS
5.71258.N/AAston and Messerly, 1940Based on data from 195. - 273. K. See also Boublik, Fried, et al., 1984.; AC

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
19.67272.05Aston and Messerly, 1940P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
135.42 - 212.894.702411200.475-13.013Carruth and Kobayashi, 1973Coefficents calculated by NIST from author's data.
272.66 - 425.4.350051175.581-2.071Das, Reed, et al., 1973Coefficents calculated by NIST from author's data.
195.11 - 272.813.84431909.65-36.146Aston and Messerly, 1940Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
8.58107.BGeiseler, Quitzsch, et al., 1966AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.11134.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
4.555107.6Domalski and Hearing, 1996CAL
8.260134.9

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.4940107.55crystaline, IIcrystaline, IAston and Messerly, 1940DH
1.114134.86crystaline, IliquidAston and Messerly, 1940DH
0.5060107.0crystaline, IIcrystaline, IHuffman, Parks, et al., 1931DH
1.045134.1crystaline, IliquidHuffman, Parks, et al., 1931DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
4.594107.55crystaline, IIcrystaline, IAston and Messerly, 1940DH
8.260134.86crystaline, IliquidAston and Messerly, 1940DH
4.73107.0crystaline, IIcrystaline, IHuffman, Parks, et al., 1931DH
7.79134.1crystaline, IliquidHuffman, Parks, et al., 1931DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H9- + Hydrogen cation = Butane

By formula: C4H9- + H+ = C4H10

Quantity Value Units Method Reference Comment
Deltar415.7 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Deltar417.1 ± 4.8kcal/molBranPeerboom, Rademaker, et al., 1992gas phase; B
Quantity Value Units Method Reference Comment
Deltar407.1 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Deltar408.5 ± 4.9kcal/molH-TSPeerboom, Rademaker, et al., 1992gas phase; B

C4H9Li (l) + Hydrogen bromide (g) = Butane (l) + Lithium bromide (cr)

By formula: C4H9Li (l) + HBr (g) = C4H10 (l) + BrLi (cr)

Quantity Value Units Method Reference Comment
Deltar-89.39 ± 0.48kcal/molRSCHolm, 1974Please also see Pedley and Rylance, 1977. The reaction enthalpy was quoted from Pedley and Rylance, 1977. See Liebman, Martinho Simões, et al., 1995 for comments; MS

Hydrogen bromide (g) + C4H9Li (l) = Butane (l) + Lithium bromide (cr)

By formula: HBr (g) + C4H9Li (l) = C4H10 (l) + BrLi (cr)

Quantity Value Units Method Reference Comment
Deltar-84.30 ± 0.48kcal/molRSCHolm, 1974Please also see Pedley and Rylance, 1977. The reaction enthalpy was quoted from Pedley and Rylance, 1977. See Liebman, Martinho Simões, et al., 1995 for comments; MS

2Hydrogen + 2-Butyne = Butane

By formula: 2H2 + C4H6 = C4H10

Quantity Value Units Method Reference Comment
Deltar-65.10 ± 0.30kcal/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -65.58 ± 0.13 kcal/mol; At 355 K; ALS

Hydrogen + 2-Butene, (E)- = Butane

By formula: H2 + C4H8 = C4H10

Quantity Value Units Method Reference Comment
Deltar-27.38 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1935gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -27.621 ± 0.021 kcal/mol; At 355 °K; ALS

Hydrogen + 2-Butene, (Z)- = Butane

By formula: H2 + C4H8 = C4H10

Quantity Value Units Method Reference Comment
Deltar-28.33 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1935gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -28.570 ± 0.019 kcal/mol; At 355 °K; ALS

1,3-Butadiene + 2Hydrogen = Butane

By formula: C4H6 + 2H2 = C4H10

Quantity Value Units Method Reference Comment
Deltar-56.57 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -57.1 ± 0.1 kcal/mol; At 355 °K; ALS

C4H9Li (l) + Water (g) = Butane (g) + HLiO (cr)

By formula: C4H9Li (l) + H2O (g) = C4H10 (g) + HLiO (cr)

Quantity Value Units Method Reference Comment
Deltar-57.41 ± 0.69kcal/molRSCFowell and Mortimer, 1961Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

C4H9ClMg (cr) + (Hydrogen chloride bullet 556Water) (solution) = Butane (g) + (Cl2Mg bullet 900Water) (solution)

By formula: C4H9ClMg (cr) + (HCl bullet 556H2O) (solution) = C4H10 (g) + (Cl2Mg bullet 900H2O) (solution)

Quantity Value Units Method Reference Comment
Deltar-73.09 ± 0.43kcal/molRSCGenchel, Evstigneeva, et al., 1976MS

C4H9BrMg (solution) + Hydrogen bromide (g) = Butane (solution) + Br2Mg (solution)

By formula: C4H9BrMg (solution) + HBr (g) = C4H10 (solution) + Br2Mg (solution)

Quantity Value Units Method Reference Comment
Deltar-69.91 ± 0.53kcal/molRSCHolm, 1981solvent: Diethyl ether; MS

C4H9BrMg (solution) + Hydrogen bromide (g) = Butane (solution) + Br2Mg (solution)

By formula: C4H9BrMg (solution) + HBr (g) = C4H10 (solution) + Br2Mg (solution)

Quantity Value Units Method Reference Comment
Deltar-73.11 ± 0.53kcal/molRSCHolm, 1981solvent: Diethyl ether; MS

C5O5W (g) + Butane (g) = C9H10O5W (g)

By formula: C5O5W (g) + C4H10 (g) = C9H10O5W (g)

Quantity Value Units Method Reference Comment
Deltar-9.1 ± 3.0kcal/molEqGBrown, Ishikawa, et al., 1990Temperature range: ca. 300-350 K; MS

1-Butene + Hydrogen = Butane

By formula: C4H8 + H2 = C4H10

Quantity Value Units Method Reference Comment
Deltar-30.10 ± 0.10kcal/molChydKistiakowsky, Ruhoff, et al., 1935gas phase; At 355 °K; ALS

Butane = Isobutane

By formula: C4H10 = C4H10

Quantity Value Units Method Reference Comment
Deltar-2.318kcal/molEqkPines, Kvetinskas, et al., 1945gas phase; Heat of isomerization; ALS

3Hydrogen + 1-Buten-3-yne = Butane

By formula: 3H2 + C4H4 = C4H10

Quantity Value Units Method Reference Comment
Deltar-100.8 ± 0.5kcal/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

Henry's Law data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.0011 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0011 LN/A 
0.00123100.LN/A 
0.0011 VN/A 
0.0049 VN/A 

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.53 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.57ESTLuo and Pacey, 1992LL
10.53 ± 0.10EVALLias, 1982LBLHLM
10.35 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
10.6 ± 0.1PEBieri, Burger, et al., 1977LLK
10.61EQLias, Ausloos, et al., 1976LLK
10.87 ± 0.05EIFlesch and Svec, 1973LLK
10.89EIMatsumoto, Taniguchi, et al., 1970RDSH
10.67PIDewar and Worley, 1969RDSH
10.55 ± 0.05PIChupka and Berkowitz, 1967RDSH
10.50PIAl-Joboury and Turner, 1964RDSH
10.55 ± 0.05PISteiner, Giese, et al., 1961RDSH
10.63 ± 0.03PIWatanabe, 1957RDSH
11.09PEKimura, Katsumata, et al., 1981Vertical value; LLK
11.2PEBieri and Asbrink, 1980Vertical value; LLK
11.2 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+29.7 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
C2H4+~11.65C2H6PIChupka and Berkowitz, 1967RDSH
C2H5+12.55C2H5EIOmura, 1961RDSH
C3H5+13.40?EIOmura, 1961RDSH
C3H6+11.15CH4EIWolkoff and Holmes, 1978LLK
C3H6+11.06CH4EIMatsumoto, Taniguchi, et al., 1970RDSH
C3H6+11.18CH4PIChupka and Berkowitz, 1967RDSH
C3H6+11.16 ± 0.03CH4PISteiner, Giese, et al., 1961RDSH
C3H7+11.2CH3EIWolkoff and Holmes, 1978LLK
C3H7+11.09CH3EIMatsumoto, Taniguchi, et al., 1970RDSH
C3H7+11.10 ± 0.05CH3EIWilliams and Hamill, 1968RDSH
C3H7+11.18CH3PIChupka and Berkowitz, 1967RDSH
C3H7+11.19 ± 0.02CH3PISteiner, Giese, et al., 1961RDSH
C4H9+10.9 ± 0.1H-PIChupka and Berkowitz, 1967RDSH
C4H9+11.7 ± 0.1HPIChupka and Berkowitz, 1967RDSH
H3+31. ± 1.?EIFuchs, 1972LLK

De-protonation reactions

C4H9- + Hydrogen cation = Butane

By formula: C4H9- + H+ = C4H10

Quantity Value Units Method Reference Comment
Deltar415.7 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Deltar417.1 ± 4.8kcal/molBranPeerboom, Rademaker, et al., 1992gas phase; B
Quantity Value Units Method Reference Comment
Deltar407.1 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Deltar408.5 ± 4.9kcal/molH-TSPeerboom, Rademaker, et al., 1992gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 18940

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Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Trans form     Symmetry:   C2h     Symmetry Number sigma = 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(«nu»20)
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(«nu»22)
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(«nu»27)
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(«nu»30, )OV(«nu»30,«nu»31)
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(«nu»1)
bg 21 CH2 a-str 2912  C  ia 2912 sln.
bg 22 CH3 d-deform 1460  C  ia 1460 sln. SF(«nu»4)
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(«nu»12)
bu 28 CH3 s-str 2870  C 2870 S solid solid  ia
bu 29 CH2 s-str 2853  E  ia SF(«nu»3)
bu 30 CH3 d-deform 1461  C 1461 S solid solid  ia SF(«nu»14, )OV(«nu»14,«nu»31)
bu 31 CH2 scis 1461  C 1461 S solid solid  ia OV(«nu»14,«nu»30)
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 sigma = 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(«nu»32)
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(«nu»14,«nu»30)
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

SStrong
MMedium
WWeak
VWVery weak
iaInactive
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
OVOverlapped by band indicated in parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Site Links, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Site Links, NIST Free Links, References