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
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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 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
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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: 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. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics 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 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 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References, Notes
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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Aston and Messerly, 1940
Aston, J.G.; Messerly, G.H.,
The heat capacity and entropy, heats of fusion and vaporization and the vapor pressure of n-butane,
J. Am. Chem. Soc., 1940, 62, 1917-1923. [all data]
Parks, Shomate, et al., 1937
Parks, G.S.; Shomate, C.H.; Kennedy, W.D.; Crawford, B.L., Jr.,
The entropies of n-butane and isobutane, with some heat capacity data for isobutane,
J. Chem. Phys., 1937, 5, 359-363. [all data]
Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M.,
Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons,
J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]
DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R.,
The Gas Phase Acidities of the Alkanes,
J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003
. [all data]
Seetula, Russell, et al., 1990
Seetula, J.A.; Russell, J.J.; Gutman, D.,
Kinetics and Thermochemistry of the Reactions of Alkyl Radicals with HI: A Reconciliation of the Alkyl Radical Heats of Formation,
J. Am. Chem. Soc., 1990, 112, 4, 1347, https://doi.org/10.1021/ja00160a009
. [all data]
Peerboom, Rademaker, et al., 1992
Peerboom, R.A.L.; Rademaker, G.J.; Dekoning, L.J.; Nibbering, N.M.M.,
Stabilization of Cycloalkyl Carbanions in the Gas Phase,
Rapid Commun. Mass Spectrom., 1992, 6, 6, 394, https://doi.org/10.1002/rcm.1290060608
. [all data]
Holm, 1974
Holm, T.,
J. Organometal. Chem., 1974, 77, 27. [all data]
Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J.,
Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]
Liebman, Martinho Simões, et al., 1995
Liebman, J.F.; Martinho Simões, J.A.; Slayden, S.W.,
In Lithium Chemistry: A Theoretical and Experimental Overview Wiley: New York, Sapse, A.-M.; Schleyer, P. von Ragué, ed(s)., 1995. [all data]
Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A.,
Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes,
J. Am. Chem. Soc., 1939, 61, 1868-1876. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Kistiakowsky, Ruhoff, et al., 1935
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. II. Hydrogenation of some simpler olefinic hydrocarbons,
J. Am. Chem. Soc., 1935, 57, 876-882. [all data]
Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene,
J. Am. Chem. Soc., 1936, 58, 146-153. [all data]
Fowell and Mortimer, 1961
Fowell, P.A.; Mortimer, C.T.,
J. Chem. Soc., 1961, 3793.. [all data]
Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds
in Academic Press, New York, 1970. [all data]
Genchel, Evstigneeva, et al., 1976
Genchel, V.G.; Evstigneeva, E.V.; Petrova, N.V.,
Zh. Fiz. Khim., 1976, 50, 1909. [all data]
Holm, 1981
Holm, T.,
J. Chem. Soc., Perkin Trans. II, 1981, 464.. [all data]
Brown, Ishikawa, et al., 1990
Brown, C.E.; Ishikawa, Y.; Hackett, P.A.; Rayner, D.M.,
J. Am. Chem. Soc., 1990, 112, 2530. [all data]
Pines, Kvetinskas, et al., 1945
Pines, H.; Kvetinskas, B.; Kassel, L.S.; Ipatieff, V.N.,
Determination of equilibrium constants for butanes and pentanes,
J. Am. Chem. Soc., 1945, 67, 631-637. [all data]
Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R.,
Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld,
Chem. Ber., 1991, 124, 2499-2521. [all data]
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
Lias, 1982
Lias, S.G.,
Thermochemical information from ion-molecule rate constants,
Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]
Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P.,
Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects,
J. Am. Chem. Soc., 1981, 103, 5342. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z.,
Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials,
Int. J. Chem. Kinet., 1976, 8, 725. [all data]
Flesch and Svec, 1973
Flesch, G.D.; Svec, H.J.,
Fragmentation reactions in the mass spectrometer for C2-C5 alkanes,
J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1187. [all data]
Matsumoto, Taniguchi, et al., 1970
Matsumoto, A.; Taniguchi, S.; Hayakawa, T.,
Studies of dissociation of hydrogen and n-butane metastable ions by a pulsed ion source
in Recent Developments in Mass Spectrometry, ed. K. Ogata and T. Hayakawa, Univ. Park Press, Baltimore, MD, 1970, 820. [all data]
Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D.,
Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
J. Chem. Phys., 1969, 50, 654. [all data]
Chupka and Berkowitz, 1967
Chupka, W.A.; Berkowitz, J.,
Photoionization of ethane, propane, and n-butane with mass analysis,
J. Chem. Phys., 1967, 47, 2921. [all data]
Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W.,
Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials,
J. Chem. Soc., 1964, 4434. [all data]
Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
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Watanabe, 1957
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Kimura, Katsumata, et al., 1981
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Bieri and Asbrink, 1980
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Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S.,
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Omura, 1961
Omura, I.,
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Wolkoff and Holmes, 1978
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Fragmentations of alkane molecular ions,
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Williams and Hamill, 1968
Williams, J.M.; Hamill, W.H.,
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Fuchs, 1972
Fuchs, R.,
Die kinetische energie ionisierter molekulfragmente VII. H3 ALS fragmention bei der elektronenstrossionisierung von kohlenwasserstoffen,
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Notes
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- 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 S°liquid Entropy of liquid at standard conditions ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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