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 | -125.6 ± 0.67 | kJ/mol | Ccb | Pittam and Pilcher, 1972 | ALS |
ΔfH°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 |
ΔcH°gas | -2877.5 ± 0.63 | kJ/mol | Ccb | Pittam and Pilcher, 1972 | Corresponding ΔfHºgas = -125.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -2876.2 ± 0.63 | kJ/mol | Cm | Prosen, Maron, et al., 1951 | see Prosen and Rossini, 1945; Corresponding ΔfHºgas = -127.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -2878.3 ± 0.63 | kJ/mol | Ccb | Rossini, 1934 | Corresponding ΔfHºgas = -124.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
Cp,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
Cp,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 |
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 | 231.0 | J/mol*K | N/A | Aston and Messerly, 1940 | Using extrapolated values of Cp 273 to 298 K for the superheated liquid. |
S°liquid | 226.8 | J/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 | 229.7 | J/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 (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
132.42 | 270. | Aston and Messerly, 1940 | T = 11 to 270 K. |
129.7 | 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 | bar | N/A | Younglove and Ely, 1987 | Uncertainty assigned by TRC = 8.×10-9 bar; TRC |
Ptriple | 0.000007 | bar | 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 | 38.0 ± 0.1 | bar | 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° | 22.4 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
22.389 | 272.05 | N/A | Aston and Messerly, 1940 | P = 101.325 kPa; DH |
22.44 | 272.7 | N/A | Majer and Svoboda, 1985 | |
22.9 | 308. | N/A | Sako, Horiguchi, et al., 1997 | Based on data from 300. to 315. K.; AC |
23.4 | 277. | A | Stephenson and Malanowski, 1987 | Based on data from 195. to 292. K.; AC |
23.2 | 288. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 321. K.; AC |
22.6 | 331. | A | Stephenson and Malanowski, 1987 | Based on data from 316. to 383. K.; AC |
22.8 | 390. | A | Stephenson and Malanowski, 1987 | Based on data from 375. to 425. K.; AC |
27. | 198. | A | Stephenson and Malanowski, 1987 | Based on data from 135. to 213. K. See also Carruth and Kobayashi, 1973.; AC |
23.1 | 264. | N/A | Wackher, Linn, et al., 1945 | Based on data from 206. to 279. K. See also Boublik, Fried, et al., 1984.; AC |
21.0 ± 0.08 | 272.66 | V | Aston and Messerly, 1940, 2 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 22.39 ± 0.63 kJ/mol; hfusion=1.11 kcal/mol; ALS |
23.9 | 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 (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
82.30 | 272.05 | Aston and Messerly, 1940 | P; DH |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
135.42 to 212.89 | 4.70812 | 1200.475 | -13.013 | Carruth and Kobayashi, 1973 | Coefficents calculated by NIST from author's data. |
272.66 to 425. | 4.35576 | 1175.581 | -2.071 | Das, Reed, et al., 1973 | Coefficents calculated by NIST from author's data. |
195.11 to 272.81 | 3.85002 | 909.65 | -36.146 | Aston and Messerly, 1940 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
35.9 | 107. | B | Geiseler, Quitzsch, et al., 1966 | AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.66 | 134.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
19.06 | 107.6 | Domalski and Hearing, 1996 | CAL |
34.56 | 134.9 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
2.067 | 107.55 | crystaline, II | crystaline, I | Aston and Messerly, 1940 | DH |
4.661 | 134.86 | crystaline, I | liquid | Aston and Messerly, 1940 | DH |
2.117 | 107.0 | crystaline, II | crystaline, I | Huffman, Parks, et al., 1931 | DH |
4.372 | 134.1 | crystaline, I | liquid | Huffman, Parks, et al., 1931 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
19.22 | 107.55 | crystaline, II | crystaline, I | Aston and Messerly, 1940 | DH |
34.56 | 134.86 | crystaline, I | liquid | Aston and Messerly, 1940 | DH |
19.8 | 107.0 | crystaline, II | crystaline, I | Huffman, Parks, et al., 1931 | DH |
32.6 | 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° | 1739. ± 8.4 | kJ/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° | 1745. ± 20. | kJ/mol | Bran | Peerboom, Rademaker, et al., 1992 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1703. ± 8.8 | kJ/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° | 1709. ± 21. | kJ/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° | -374.0 ± 2.0 | kJ/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° | -352.7 ± 2.0 | kJ/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° | -272.4 ± 1.3 | kJ/mol | Chyd | Conn, Kistiakowsky, et al., 1939 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -274.4 ± 0.54 kJ/mol; At 355 K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -114.6 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -115.57 ± 0.088 kJ/mol; At 355 °K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -118.5 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -119.54 ± 0.079 kJ/mol; At 355 °K; ALS |
By formula: C4H6 + 2H2 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -236.7 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -238.8 ± 0.4 kJ/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° | -240.2 ± 2.9 | kJ/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° | -305.8 ± 1.8 | kJ/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° | -292.5 ± 2.2 | kJ/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° | -305.9 ± 2.2 | kJ/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° | -38. ± 13. | kJ/mol | EqG | Brown, Ishikawa, et al., 1990 | Temperature range: ca. 300-350 K; MS |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -125.9 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1935 | gas phase; At 355 °K; ALS |
By formula: C4H10 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -9.699 | kJ/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° | -422. ± 2. | kJ/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 |
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 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.57 | EST | Luo and Pacey, 1992 | LL |
10.53 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
10.35 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
10.6 ± 0.1 | PE | Bieri, Burger, et al., 1977 | LLK |
10.61 | EQ | Lias, Ausloos, et al., 1976 | LLK |
10.87 ± 0.05 | EI | Flesch and Svec, 1973 | LLK |
10.89 | EI | Matsumoto, Taniguchi, et al., 1970 | RDSH |
10.67 | PI | Dewar and Worley, 1969 | RDSH |
10.55 ± 0.05 | PI | Chupka and Berkowitz, 1967 | RDSH |
10.50 | PI | Al-Joboury and Turner, 1964 | RDSH |
10.55 ± 0.05 | PI | Steiner, Giese, et al., 1961 | RDSH |
10.63 ± 0.03 | PI | Watanabe, 1957 | RDSH |
11.09 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
11.2 | PE | Bieri and Asbrink, 1980 | Vertical value; LLK |
11.2 ± 0.1 | PE | Bieri, Burger, et al., 1977 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3+ | 29.7 ± 0.2 | ? | EI | Olmsted, Street, et al., 1964 | RDSH |
C2H4+ | ~11.65 | C2H6 | PI | Chupka and Berkowitz, 1967 | RDSH |
C2H5+ | 12.55 | C2H5 | EI | Omura, 1961 | RDSH |
C3H5+ | 13.40 | ? | EI | Omura, 1961 | RDSH |
C3H6+ | 11.15 | CH4 | EI | Wolkoff and Holmes, 1978 | LLK |
C3H6+ | 11.06 | CH4 | EI | Matsumoto, Taniguchi, et al., 1970 | RDSH |
C3H6+ | 11.18 | CH4 | PI | Chupka and Berkowitz, 1967 | RDSH |
C3H6+ | 11.16 ± 0.03 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C3H7+ | 11.2 | CH3 | EI | Wolkoff and Holmes, 1978 | LLK |
C3H7+ | 11.09 | CH3 | EI | Matsumoto, Taniguchi, et al., 1970 | RDSH |
C3H7+ | 11.10 ± 0.05 | CH3 | EI | Williams and Hamill, 1968 | RDSH |
C3H7+ | 11.18 | CH3 | PI | Chupka and Berkowitz, 1967 | RDSH |
C3H7+ | 11.19 ± 0.02 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 10.9 ± 0.1 | H- | PI | Chupka and Berkowitz, 1967 | RDSH |
C4H9+ | 11.7 ± 0.1 | H | PI | Chupka and Berkowitz, 1967 | RDSH |
H3+ | 31. ± 1. | ? | EI | Fuchs, 1972 | LLK |
De-protonation reactions
C4H9- + =
By formula: C4H9- + H+ = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1739. ± 8.4 | kJ/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° | 1745. ± 20. | kJ/mol | Bran | Peerboom, Rademaker, et al., 1992 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1703. ± 8.8 | kJ/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° | 1709. ± 21. | kJ/mol | H-TS | Peerboom, Rademaker, et al., 1992 | gas phase; B |
IR Spectrum
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, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Site Links, NIST Free Links, References, Notes
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
- 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
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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---|---|
NIST MS number | 18940 |
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 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, 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
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy 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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