n-Hexane
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
- CAS Registry Number: 110-54-3
- 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. - Isotopologues:
- Other names: Hexane; Skellysolve B; n-C6H14; Esani; Heksan; Hexanen; Hexyl hydride; Gettysolve-B; NCI-C60571; NSC 68472
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
DRB - Donald R. Burgess, Jr.
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 | -167.1 | kJ/mol | N/A | Good and Smith, 1969 | Value computed using ΔfHliquid° value of -198.7±0.7 kj/mol from Good and Smith, 1969 and ΔvapH° value of 31.6 kj/mol from Prosen and Rossini, 1945.; DRB |
ΔfH°gas | -167.2 ± 0.79 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas | 388.82 ± 0.84 | J/mol*K | N/A | Scott D.W., 1974 | This reference does not contain the original experimental data. Experimental entropy value is based on the results [ Messerly J.F., 1967] for S(liquid).; GT |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
110.58 | 200. | Scott D.W., 1974, 2 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1944, Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
133.55 | 273.15 | ||
142.6 ± 0.2 | 298.15 | ||
143.26 | 300. | ||
181.54 | 400. | ||
217.28 | 500. | ||
248.11 | 600. | ||
274.05 | 700. | ||
296.23 | 800. | ||
315.06 | 900. | ||
331.37 | 1000. | ||
345.18 | 1100. | ||
357.31 | 1200. | ||
368.19 | 1300. | ||
376.56 | 1400. | ||
389.11 | 1500. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
156.27 ± 0.31 | 333.85 | Waddington G., 1947 | GT |
168.28 ± 0.34 | 365.15 | ||
181.17 ± 0.36 | 398.85 | ||
194.10 ± 0.39 | 433.70 | ||
206.94 ± 0.41 | 468.90 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
MS - José A. Martinho Simões
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
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -125. ± 3. | kJ/mol | AVG | N/A | Average of 8 values; Individual data points |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -252. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
ΔrH° | -253.9 ± 2.7 | kJ/mol | Chyd | Molnar, Rachford, et al., 1984 | liquid phase; solvent: Dioxane; ALS |
ΔrH° | -251.8 ± 1.5 | kJ/mol | Chyd | Turner, Mallon, et al., 1973 | liquid phase; solvent: Glacial acetic acid; ALS |
ΔrH° | -251.2 ± 0.42 | kJ/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -253.3 ± 0.63 kJ/mol; At 355 °K; ALS |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -116.1 ± 0.45 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase; ALS |
ΔrH° | -481.2 ± 3.5 | kJ/mol | Chyd | Rogers and Crooks, 1983 | liquid phase; solvent: Hexane; ALS |
ΔrH° | -111.3 ± 1.1 | kJ/mol | Chyd | Rogers, Papadimetriou, et al., 1975 | liquid phase; solvent: Hexane; ALS |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -121.6 ± 0.32 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase; ALS |
ΔrH° | -119.3 ± 1.2 | kJ/mol | Chyd | Rogers, Papadimetriou, et al., 1975 | liquid phase; solvent: Hexane; ALS |
ΔrH° | -119.5 ± 1.2 | kJ/mol | Chyd | Rogers and Siddiqui, 1975 | liquid phase; solvent: n-Hexane; ALS |
By formula: C6H12 + H2 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -117.9 ± 0.73 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase; ALS |
ΔrH° | -117.9 ± 0.82 | kJ/mol | Chyd | Rogers and Crooks, 1983 | liquid phase; solvent: Hexane; ALS |
ΔrH° | -109.8 ± 1.7 | kJ/mol | Chyd | Rogers, Papadimetriou, et al., 1975 | liquid phase; solvent: Hexane; ALS |
By formula: H2 + C6H12 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -119.5 ± 0.69 | kJ/mol | Chyd | Rogers, Crooks, et al., 1987 | liquid phase; ALS |
ΔrH° | -119.0 ± 0.78 | kJ/mol | Chyd | Rogers and Crooks, 1983 | liquid phase; solvent: Hexane; ALS |
ΔrH° | -113.2 ± 0.92 | kJ/mol | Chyd | Rogers, Papadimetriou, et al., 1975 | liquid phase; solvent: Hexane; ALS |
By formula: 3H2 + C6H8 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -339. ± 3. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
ΔrH° | -336.8 ± 1.4 | kJ/mol | Chyd | Turner, Mallon, et al., 1973 | liquid phase; solvent: Glacial acetic acid; ALS |
By formula: 3H2 + C6H8 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -335. ± 3. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
ΔrH° | -332.3 ± 0.92 | kJ/mol | Chyd | Turner, Mallon, et al., 1973 | liquid phase; solvent: Glacial acetic acid; ALS |
By formula: 4H2 + C6H6 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -582.8 ± 4.2 | kJ/mol | Chyd | Skinner and Snelson, 1959 | liquid phase; solvent: Acetic acid; Reanalyzed by Cox and Pilcher, 1970, Original value = -583.2 ± 4.2 kJ/mol; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -226. ± 1. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -221. ± 1. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -219. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -244. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -241. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -215. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -211. ± 2. | kJ/mol | Chyd | Fang and Rogers, 1992 | liquid phase; solvent: Cyclohexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -264. ± 0.8 | kJ/mol | Chyd | Roth, Kirmse, et al., 1982 | liquid phase; solvent: Isooctane; ALS |
By formula: 4H2 + C6H6 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -522. ± 2. | kJ/mol | Chyd | Roth, Hopf, et al., 1994 | liquid phase; solvent: Isooctane; ALS |
C5O5W (g) + (g) = C11H14O5W (g)
By formula: C5O5W (g) + C6H14 (g) = C11H14O5W (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -45. ± 13. | kJ/mol | EqG | Brown, Ishikawa, et al., 1990 | Temperature range: ca. 300-350 K; MS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -289.4 ± 0.46 | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -272.4 ± 1.2 | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
By formula: 2H2 + C6H10 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -275. ± 2. | kJ/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane; ALS |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -5.44 ± 0.88 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc; ALS |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.2 ± 0.79 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc; ALS |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -8.20 ± 0.84 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc; ALS |
By formula: C6H14 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.6 ± 0.75 | kJ/mol | Ciso | Prosen and Rossini, 1941 | liquid phase; Calculated from ΔHc; ALS |
By formula: 5H2 + C6H4 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -705. ± 2. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid phase; ALS |
By formula: 5H2 + C6H4 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -709. ± 2. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid phase; ALS |
3 + C6H8 =
By formula: 3H2 + C6H8 = C6H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -432. ± 1. | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 | liquid phase; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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:
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) | 10.13 ± 0.10 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.29 | EST | Luo and Pacey, 1992 | LL |
9.97 | EQ | Sieck and Mautner(Meot-Ner), 1982 | LBLHLM |
10.13 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
10.03 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
10.16 | EQ | Lias, Ausloos, et al., 1976 | LLK |
10.22 | PE | Ikuta, Yoshihara, et al., 1973 | LLK |
10.27 | PE | Dewar and Worley, 1969 | RDSH |
10.18 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H6+ | 11.00 ± 0.035 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
C3H7+ | 11.42 | C3H7 | EI | Potzinger and Bunau, 1969 | RDSH |
C3H7+ | 11.33 ± 0.055 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H8+ | 11.00 ± 0.015 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 11.05 | C2H5 | EI | Potzinger and Bunau, 1969 | RDSH |
C4H9+ | 11.03 ± 0.07 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 11.005 ± 0.055 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 11.045 ± 0.085 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (12 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- LIQUID (NEAT); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | 19379 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Good and Smith, 1969
Good, W.D.; Smith, N.K.,
Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane,
J. Chem. Eng. Data, 1969, 14, 102-106. [all data]
Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of combustion and formation of the paraffin hydrocarbons at 25° C,
J. Res. NBS, 1945, 263-267. [all data]
Scott D.W., 1974
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
J. Chem. Phys., 1974, 60, 3144-3165. [all data]
Messerly J.F., 1967
Messerly J.F.,
Low-temperature thermal data for n-pentane, n-heptadecane, and n-octadecane. Revised thermodynamic functions for the n-alkanes, C5-C18,
J. Chem. Eng. Data, 1967, 12, 338-346. [all data]
Scott D.W., 1974, 2
Scott D.W.,
Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [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]
Waddington G., 1949
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane,
J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]
Waddington G., 1947
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of n-hexane and 2,2-dimethylbutane,
J. Am. Chem. Soc., 1947, 69, 2275-2279. [all data]
Fang and Rogers, 1992
Fang, W.; Rogers, D.W.,
Enthalpy of hydrogenation of the hexadienes and cis- and trans-1,3,5-hexatriene,
J. Org. Chem., 1992, 57, 2294-2297. [all data]
Molnar, Rachford, et al., 1984
Molnar, A.; Rachford, R.; Smith, G.V.; Liu, R.,
Heats of hydrogenation by a simple and rapid flow calorimetric method,
Appl. Catal., 1984, 9, 219-223. [all data]
Turner, Mallon, et al., 1973
Turner, R.B.; Mallon, B.J.; Tichy, M.; Doering, W.v.E.; Roth, W.R.; Schroder, G.,
Heats of hydrogenation. X. Conjugative interaction in cyclic dienes and trienes,
J. Am. Chem. Soc., 1973, 95, 8605-8610. [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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K.,
Enthalpies of hydrogenation of the hexenes,
J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]
Rogers and Crooks, 1983
Rogers, D.W.; Crooks, E.L.,
Enthalpies of hydrogenation of the isomers of n-hexene,
J. Chem. Thermodyn., 1983, 15, 1087-1092. [all data]
Rogers, Papadimetriou, et al., 1975
Rogers, D.W.; Papadimetriou, P.M.; Siddiqui, N.A.,
An improved hydrogen microcalorimeter for use with large molecules,
Mikrochim. Acta, 1975, 2, 389-400. [all data]
Rogers and Siddiqui, 1975
Rogers, D.W.; Siddiqui, N.A.,
Heats of hydrogenation of large molecules. I. Esters of unsaturated fatty acids,
J. Phys. Chem., 1975, 79, 574-577. [all data]
Skinner and Snelson, 1959
Skinner, H.A.; Snelson, A.,
Heats of hydrogenation Part 3.,
Trans. Faraday Soc., 1959, 55, 405-407. [all data]
Roth, Kirmse, et al., 1982
Roth, W.R.; Kirmse, W.; Hoffmann, W.; Lennartz, H.W.,
Heats of hydrogenation. III. Effect of fluoro substituents on the thermal rearrangement of cyclopropane systems,
Chem. Ber., 1982, 115, 2508-2515. [all data]
Roth, Hopf, et al., 1994
Roth, W.R.; Hopf, H.; Horn, C.,
Propargyl-Stabilisierungsenergie,
Chem. Ber., 1994, 127, 1781-1795. [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]
Rogers, Dagdagan, et al., 1979
Rogers, D.W.; Dagdagan, O.A.; Allinger, N.L.,
Heats of hydrogenation and formation of linear alkynes and a molecular mechanics interpretation,
J. Am. Chem. Soc., 1979, 101, 671-676. [all data]
Prosen and Rossini, 1941
Prosen, E.J.R.; Rossini, F.D.,
Heats of isomerization of the five hexanes,
J. Res. NBS, 1941, 27, 289-310. [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]
Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M.,
Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions,
J. Phys. Chem., 1982, 86, 3646. [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]
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]
Ikuta, Yoshihara, et al., 1973
Ikuta, S.; Yoshihara, K.; Shiokawa, T.; Jinno, M.; Yokoyama, Y.; Ikeda, S.,
Photoelectron spectroscopy of cyclohexane, cyclopentane, and some related compounds,
Chem. Lett., 1973, 1237. [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]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
J. Chem. Phys., 1961, 34, 189. [all data]
Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v.,
Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung,
Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy S°gas Entropy of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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