Butane
- Formula: C4H10
- Molecular weight: 58.1222
- 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 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 |
---|---|---|---|---|---|
ΔfH°gas | -30.03 ± 0.16 | kcal/mol | Ccb | Pittam and Pilcher, 1972 | ALS |
ΔfH°gas | -30.37 ± 0.16 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | see Prosen and Rossini, 1945; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -687.75 ± 0.15 | kcal/mol | Ccb | Pittam and Pilcher, 1972 | Corresponding ΔfHºgas = -30.03 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -687.42 ± 0.15 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | see Prosen and Rossini, 1945; Corresponding ΔfHºgas = -30.36 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -687.94 ± 0.15 | kcal/mol | Ccb | Rossini, 1934 | Corresponding ΔfHºgas = -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 |
---|---|---|---|
9.099 | 50. | Chen S.S., 1975 | Recommended values are in good agreement with those calculated by [ Pitzer K.S., 1944, Pitzer K.S., 1946].; GT |
13.23 | 100. | ||
16.09 | 150. | ||
18.27 | 200. | ||
22.06 | 273.15 | ||
23.54 | 298.15 | ||
23.65 | 300. | ||
29.821 | 400. | ||
35.531 | 500. | ||
40.459 | 600. | ||
44.699 | 700. | ||
48.370 | 800. | ||
51.561 | 900. | ||
54.340 | 1000. | ||
56.759 | 1100. | ||
58.860 | 1200. | ||
60.691 | 1300. | ||
62.280 | 1400. | ||
63.671 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
26.429 | 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 |
27.469 | 359.6 | ||
29.099 | 387.5 | ||
32.980 | 451.6 | ||
36.809 | 521.0 | ||
38.781 | 561.3 | ||
40.710 | 600.8 | ||
44.419 | 692.6 |
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 |
---|---|---|---|---|---|
S°liquid | 55.21 | cal/mol*K | N/A | Aston and Messerly, 1940 | Using extrapolated values of Cp 273 to 298 K for the superheated liquid. |
S°liquid | 54.21 | cal/mol*K | N/A | Parks, Shomate, et al., 1937 | Calculated from heat capacity data reported by 31HUF/PAR. Extrapolation below 67 K, 41.34 J/mol*K. |
S°liquid | 54.90 | cal/mol*K | N/A | Huffman, Parks, et al., 1931 | Extrapolation 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 |
---|---|---|---|
31.649 | 270. | Aston and Messerly, 1940 | T = 11 to 270 K. |
31.00 | 261.8 | Huffman, Parks, et al., 1931 | T = 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 |
---|---|---|---|---|---|
Tboil | 273. ± 1. | K | AVG | N/A | Average of 33 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 136. ± 3. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 134.6 ± 0.7 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ptriple | 0.000007 | atm | N/A | Younglove and Ely, 1987 | Uncertainty assigned by TRC = 8.×10-9 atm; TRC |
Ptriple | 0.000007 | atm | N/A | Haynes and Goodwin, 1982 | TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 425. ± 1. | K | AVG | N/A | Average of 18 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 37.45 ± 0.09 | atm | AVG | N/A | Average of 15 out of 16 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.255 | l/mol | N/A | Ambrose and Tsonopoulos, 1995 | |
Vc | 0.263 | l/mol | N/A | Li and Kiran, 1988 | Uncertainty assigned by TRC = 0.01 l/mol; TRC |
Vc | 0.2551 | l/mol | N/A | Younglove and Ely, 1987 | Uncertainty assigned by TRC = 0.001 l/mol; TRC |
Vc | 0.258 | l/mol | N/A | Beattie, Simard, et al., 1939 | Uncertainty assigned by TRC = 0.003 l/mol; from graphical plot of isotherms; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.92 ± 0.03 | mol/l | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 5.35 | kcal/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.3511 | 272.05 | N/A | Aston and Messerly, 1940 | P = 101.325 kPa; DH |
5.363 | 272.7 | N/A | Majer and Svoboda, 1985 | |
5.47 | 308. | N/A | Sako, Horiguchi, et al., 1997 | Based on data from 300. to 315. K.; AC |
5.59 | 277. | A | Stephenson and Malanowski, 1987 | Based on data from 195. to 292. K.; AC |
5.54 | 288. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 321. K.; AC |
5.40 | 331. | A | Stephenson and Malanowski, 1987 | Based on data from 316. to 383. K.; AC |
5.45 | 390. | A | Stephenson and Malanowski, 1987 | Based on data from 375. to 425. K.; AC |
6.5 | 198. | A | Stephenson and Malanowski, 1987 | Based on data from 135. to 213. K. See also Carruth and Kobayashi, 1973.; AC |
5.52 | 264. | N/A | Wackher, Linn, et al., 1945 | Based on data from 206. to 279. K. See also Boublik, Fried, et al., 1984.; AC |
5.02 ± 0.02 | 272.66 | V | Aston and Messerly, 1940, 2 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 5.35 ± 0.15 kcal/mol; hfusion=1.11 kcal/mol; ALS |
5.71 | 258. | N/A | Aston and Messerly, 1940 | Based on data from 195. to 273. K. See also Boublik, Fried, et al., 1984.; AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
19.67 | 272.05 | Aston and Messerly, 1940 | P; 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 to 212.89 | 4.70241 | 1200.475 | -13.013 | Carruth and Kobayashi, 1973 | Coefficents calculated by NIST from author's data. |
272.66 to 425. | 4.35005 | 1175.581 | -2.071 | Das, Reed, et al., 1973 | Coefficents calculated by NIST from author's data. |
195.11 to 272.81 | 3.84431 | 909.65 | -36.146 | Aston and Messerly, 1940 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
8.58 | 107. | B | Geiseler, Quitzsch, et al., 1966 | AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.11 | 134.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.555 | 107.6 | Domalski and Hearing, 1996 | CAL |
8.260 | 134.9 |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.4940 | 107.55 | crystaline, II | crystaline, I | Aston and Messerly, 1940 | DH |
1.114 | 134.86 | crystaline, I | liquid | Aston and Messerly, 1940 | DH |
0.5060 | 107.0 | crystaline, II | crystaline, I | Huffman, Parks, et al., 1931 | DH |
1.045 | 134.1 | crystaline, I | liquid | Huffman, Parks, et al., 1931 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
4.594 | 107.55 | crystaline, II | crystaline, I | Aston and Messerly, 1940 | DH |
8.260 | 134.86 | crystaline, I | liquid | Aston and Messerly, 1940 | DH |
4.73 | 107.0 | crystaline, II | crystaline, I | Huffman, Parks, et al., 1931 | DH |
7.79 | 134.1 | crystaline, I | liquid | Huffman, Parks, et al., 1931 | DH |
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- + =
By formula: C4H9- + H+ = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 415.7 ± 2.0 | kcal/mol | Bran | DePuy, Gronert, et al., 1989 | gas 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 |
ΔrH° | 417.1 ± 4.8 | kcal/mol | Bran | Peerboom, Rademaker, et al., 1992 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 407.1 ± 2.1 | kcal/mol | H-TS | DePuy, Gronert, et al., 1989 | gas 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 |
ΔrG° | 408.5 ± 4.9 | kcal/mol | H-TS | Peerboom, Rademaker, et al., 1992 | gas phase; B |
C4H9Li (l) + (g) =
(l) +
(cr)
By formula: C4H9Li (l) + HBr (g) = C4H10 (l) + BrLi (cr)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -89.39 ± 0.48 | kcal/mol | RSC | Holm, 1974 | Please 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 |
(g) + C4H9Li (l) =
(l) +
(cr)
By formula: HBr (g) + C4H9Li (l) = C4H10 (l) + BrLi (cr)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -84.30 ± 0.48 | kcal/mol | RSC | Holm, 1974 | Please 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 |
By formula: 2H2 + C4H6 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -65.10 ± 0.30 | kcal/mol | Chyd | Conn, Kistiakowsky, et al., 1939 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -65.58 ± 0.13 kcal/mol; At 355 K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27.38 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -27.621 ± 0.021 kcal/mol; At 355 °K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -28.33 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -28.570 ± 0.019 kcal/mol; At 355 °K; ALS |
By formula: C4H6 + 2H2 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -56.57 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -57.1 ± 0.1 kcal/mol; At 355 °K; ALS |
C4H9Li (l) + (g) =
(g) + HLiO (cr)
By formula: C4H9Li (l) + H2O (g) = C4H10 (g) + HLiO (cr)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -57.41 ± 0.69 | kcal/mol | RSC | Fowell and Mortimer, 1961 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS |
C4H9ClMg (cr) + ( • 556
) (solution) =
(g) + (Cl2Mg • 900
) (solution)
By formula: C4H9ClMg (cr) + (HCl • 556H2O) (solution) = C4H10 (g) + (Cl2Mg • 900H2O) (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -73.09 ± 0.43 | kcal/mol | RSC | Genchel, Evstigneeva, et al., 1976 | MS |
C4H9BrMg (solution) + (g) =
(solution) + Br2Mg (solution)
By formula: C4H9BrMg (solution) + HBr (g) = C4H10 (solution) + Br2Mg (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -69.91 ± 0.53 | kcal/mol | RSC | Holm, 1981 | solvent: Diethyl ether; MS |
C4H9BrMg (solution) + (g) =
(solution) + Br2Mg (solution)
By formula: C4H9BrMg (solution) + HBr (g) = C4H10 (solution) + Br2Mg (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -73.11 ± 0.53 | kcal/mol | RSC | Holm, 1981 | solvent: Diethyl ether; MS |
C5O5W (g) + (g) = C9H10O5W (g)
By formula: C5O5W (g) + C4H10 (g) = C9H10O5W (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -9.1 ± 3.0 | kcal/mol | EqG | Brown, Ishikawa, et al., 1990 | Temperature range: ca. 300-350 K; MS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -30.10 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; At 355 °K; ALS |
By formula: C4H10 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -2.318 | kcal/mol | Eqk | Pines, Kvetinskas, et al., 1945 | gas phase; Heat of isomerization; ALS |
By formula: 3H2 + C4H4 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -100.8 ± 0.5 | kcal/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid 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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.0011 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.0011 | L | N/A | ||
0.0012 | 3100. | L | N/A | |
0.0011 | V | N/A | ||
0.0049 | V | N/A |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, References, Notes
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 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
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
CF | Calculated frequency |
SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
OV | Overlapped by band indicated in parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 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, Vibrational and/or electronic energy levels, 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, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure Ptriple Triple point pressure S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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