n-Hexane

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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:
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
Δfgas-167.1kJ/molN/AGood and Smith, 1969Value 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
Δfgas-167.2 ± 0.79kJ/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas388.82 ± 0.84J/mol*KN/AScott D.W., 1974This 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
110.58200.Scott D.W., 1974, 2Recommended 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
133.55273.15
142.6 ± 0.2298.15
143.26300.
181.54400.
217.28500.
248.11600.
274.05700.
296.23800.
315.06900.
331.371000.
345.181100.
357.311200.
368.191300.
376.561400.
389.111500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
156.27 ± 0.31333.85Waddington G., 1947GT
168.28 ± 0.34365.15
181.17 ± 0.36398.85
194.10 ± 0.39433.70
206.94 ± 0.41468.90

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:
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

Hydrogen + 1-Hexene = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-125. ± 3.kJ/molAVGN/AAverage of 8 values; Individual data points

2Hydrogen + 1,5-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-252. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Δr-253.9 ± 2.7kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane; ALS
Δr-251.8 ± 1.5kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Δr-251.2 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -253.3 ± 0.63 kJ/mol; At 355 °K; ALS

Hydrogen + 2-Hexene, (E)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-116.1 ± 0.45kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Δr-481.2 ± 3.5kJ/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Δr-111.3 ± 1.1kJ/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

Hydrogen + 3-Hexene, (Z)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-121.6 ± 0.32kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Δr-119.3 ± 1.2kJ/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS
Δr-119.5 ± 1.2kJ/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane; ALS

3-Hexene, (E)- + Hydrogen = n-Hexane

By formula: C6H12 + H2 = C6H14

Quantity Value Units Method Reference Comment
Δr-117.9 ± 0.73kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Δr-117.9 ± 0.82kJ/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Δr-109.8 ± 1.7kJ/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

Hydrogen + 2-Hexene, (Z)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Δr-119.5 ± 0.69kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Δr-119.0 ± 0.78kJ/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane; ALS
Δr-113.2 ± 0.92kJ/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane; ALS

3Hydrogen + 1,3,5-Hexatriene, (Z)- = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Δr-339. ± 3.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Δr-336.8 ± 1.4kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS

3Hydrogen + 1,3,5-Hexatriene, (E)- = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Δr-335. ± 3.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Δr-332.3 ± 0.92kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS

4Hydrogen + 1,5-Hexadiyne = n-Hexane

By formula: 4H2 + C6H6 = C6H14

Quantity Value Units Method Reference Comment
Δr-582.8 ± 4.2kJ/molChydSkinner and Snelson, 1959liquid phase; solvent: Acetic acid; Reanalyzed by Cox and Pilcher, 1970, Original value = -583.2 ± 4.2 kJ/mol; ALS

2Hydrogen + cis-1,3-hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-226. ± 1.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + (E)-1,3-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-221. ± 1.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + (Z),(Z)-2,4-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-219. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 1,4-Hexadiene, (Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-244. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + trans-1,4-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-241. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 2,4-Hexadiene, (E,Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-215. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + 2,4-Hexadiene, (E,E)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-211. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS

2Hydrogen + trans-1-propenyl-cyclopropane = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-264. ± 0.8kJ/molChydRoth, Kirmse, et al., 1982liquid phase; solvent: Isooctane; ALS

4Hydrogen + (Z)-3,5-Hexadien-1-yne = n-Hexane

By formula: 4H2 + C6H6 = C6H14

Quantity Value Units Method Reference Comment
Δr-522. ± 2.kJ/molChydRoth, Hopf, et al., 1994liquid phase; solvent: Isooctane; ALS

C5O5W (g) + n-Hexane (g) = C11H14O5W (g)

By formula: C5O5W (g) + C6H14 (g) = C11H14O5W (g)

Quantity Value Units Method Reference Comment
Δr-45. ± 13.kJ/molEqGBrown, Ishikawa, et al., 1990Temperature range: ca. 300-350 K; MS

2Hydrogen + 1-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-289.4 ± 0.46kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 3-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-272.4 ± 1.2kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

2Hydrogen + 2-Hexyne = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-275. ± 2.kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS

n-Hexane = Pentane, 2-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Δr-5.44 ± 0.88kJ/molCisoProsen and Rossini, 1941liquid phase; Calculated from ΔHc; ALS

n-Hexane = Pentane, 3-methyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Δr-3.2 ± 0.79kJ/molCisoProsen and Rossini, 1941liquid phase; Calculated from ΔHc; ALS

n-Hexane = Butane, 2,3-dimethyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Δr-8.20 ± 0.84kJ/molCisoProsen and Rossini, 1941liquid phase; Calculated from ΔHc; ALS

n-Hexane = Butane, 2,2-dimethyl-

By formula: C6H14 = C6H14

Quantity Value Units Method Reference Comment
Δr-14.6 ± 0.75kJ/molCisoProsen and Rossini, 1941liquid phase; Calculated from ΔHc; ALS

5Hydrogen + (E)-Hexa-1,5-diyne-3-ene = n-Hexane

By formula: 5H2 + C6H4 = C6H14

Quantity Value Units Method Reference Comment
Δr-705. ± 2.kJ/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

5Hydrogen + (Z)-Hexa-1,5-diyne-3-ene = n-Hexane

By formula: 5H2 + C6H4 = C6H14

Quantity Value Units Method Reference Comment
Δr-709. ± 2.kJ/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

3Hydrogen + C6H8 = n-Hexane

By formula: 3H2 + C6H8 = C6H14

Quantity Value Units Method Reference Comment
Δr-432. ± 1.kJ/molChydRoth, Adamczak, et al., 1991liquid phase; ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, 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]


Notes

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