Octane

Formula: C₈H₁₈
Molecular weight: 114.2285
IUPAC Standard InChI: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
IUPAC Standard InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
CAS Registry Number: 111-65-9
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: n-Octane; n-C8H18; Oktan; Oktanen; Ottani; UN 1262
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Gas phase thermochemistry data

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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
Δ_fH°_gas	-49.88	kcal/mol	N/A	Good, 1972	Value computed using Δ_fH_liquid° value of -250.3±1.8 kj/mol from Good, 1972 and Δ_vapH° value of 41.6 kj/mol from Prosen and Rossini, 1945.; DRB
Δ_fH°_gas	-49.82 ± 0.16	kcal/mol	Ccb	Prosen and Rossini, 1945	see Prosen and Rossini, 1944; ALS
Quantity	Value	Units	Method	Reference	Comment
S°_gas	111.63 ± 0.22	cal/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

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
55.63 ± 0.11	385.65	Hossenlopp I.A., 1981	Please also see Barrow G.M., 1951.; GT
57.11 ± 0.11	398.15
58.000	405.7
59.89 ± 0.12	423.15
62.86 ± 0.13	448.15
64.699	462.5
65.69 ± 0.13	473.15
68.35 ± 0.14	498.15
70.600	522.7
70.98 ± 0.14	523.15

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
34.601	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].; GT
41.991	273.15
44.88 ± 0.1	298.15
45.100	300.
57.299	400.
68.549	500.
78.100	600.
86.099	700.
92.801	800.
98.401	900.
103.10	1000.
107.20	1100.
110.70	1200.
114.00	1300.
117.00	1400.
119.00	1500.

Reaction thermochemistry data

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Data compiled by: 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

+ = Octane

By formula: C₈H₁₆ + H₂ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-30. ± 2.	kcal/mol	AVG	N/A	Average of 7 values; Individual data points

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28.25 ± 0.1	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane
Δ_rH°	-28.62 ± 0.52	kcal/mol	Chyd	Rogers and Siddiqui, 1975	liquid phase; solvent: n-Hexane
Δ_rH°	-27.39 ± 0.14	kcal/mol	Chyd	Turner, Jarrett, et al., 1973	liquid phase; solvent: Acetic acid

2 + = Octane

By formula: 2H₂ + C₈H₁₄ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-64.22 ± 0.26	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane
Δ_rH°	-62.80 ± 0.16	kcal/mol	Chyd	Turner, Jarrett, et al., 1973	liquid phase; solvent: Acetic acid
Δ_rH°	-62.8	kcal/mol	Chyd	Sicher, Svoboda, et al., 1966	liquid phase; solvent: Acetic acid

2 + = Octane

By formula: 2H₂ + C₈H₁₄ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-69.55 ± 0.47	kcal/mol	Chyd	Molnar, Rachford, et al., 1984	liquid phase; solvent: Dioxane
Δ_rH°	-69.15 ± 0.65	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.73 ± 0.21	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.25 ± 0.22	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.61 ± 0.19	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.44 ± 0.19	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.14 ± 0.17	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.89 ± 0.16	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.67 ± 0.28	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.73 ± 0.18	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.53 ± 0.28	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.85 ± 0.17	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.49 ± 0.29	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.70 ± 0.28	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-2.24 ± 0.25	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-0.89 ± 0.26	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-1.25 ± 0.32	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-4.50 ± 0.38	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

Octane =

By formula: C₈H₁₈ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	0.05 ± 0.22	kcal/mol	Ciso	Prosen and Rossini, 1945, 2	liquid phase; Calculated from ΔHc

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.6 ± 0.2	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28.15 ± 0.1	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.49 ± 0.1	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-27.68 ± 0.1	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane

2 + = Octane

By formula: 2H₂ + C₈H₁₄ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-64.80 ± 0.19	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane

+ = Octane

By formula: H₂ + C₈H₁₆ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28.54 ± 0.26	kcal/mol	Chyd	Rogers, Dejroongruang, et al., 1992	liquid phase; solvent: Cyclohexane

2 + = Octane

By formula: 2H₂ + C₈H₁₄ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-65.10 ± 0.11	kcal/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane

4 + = Octane

By formula: 4H₂ + C₈H₁₀ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-139.7 ± 1.2	kcal/mol	Chyd	Flitcroft, Skinner, et al., 1957	liquid phase

3 + = Octane

By formula: 3H₂ + C₈H₁₂ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-93.4 ± 1.5	kcal/mol	Chyd	Flitcroft and Skinner, 1958	liquid phase

4 + = Octane

By formula: 4H₂ + C₈H₁₀ = C₈H₁₈

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-138.0	kcal/mol	Chyd	Roth, Scholz, et al., 1982	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	27.192	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.260	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	27.261	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	27.261	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.191	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = H₂ + C₈H₁₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	28.260	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Octane = +

By formula: C₈H₁₈ = C₈H₁₆ + H₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30.000	kcal/mol	Eqk	Eliseev, 1986	liquid phase

Gas phase ion energetics data

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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)	9.80 ± 0.15	eV	N/A	N/A	L

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.01	EST	Luo and Pacey, 1992	LL
9.80 ± 0.10	EVAL	Lias, 1982	LBLHLM
9.71 ± 0.15	EQ	Mautner(Meot-Ner), Sieck, et al., 1981	LLK
9.79	EQ	Lias, Ausloos, et al., 1976	LLK
10.25	EI	Potzinger and Bunau, 1969	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₂H₅⁺	13.44	?	EI	Potzinger and Bunau, 1969	RDSH
C₃H₇⁺	11.89	?	EI	Potzinger and Bunau, 1969	RDSH
C₄H₈⁺	11.19 ± 0.07	C₄H₁₀	PI	Steiner, Giese, et al., 1961	RDSH
C₄H₉⁺	11.12	n-C₄H₉?	EI	Potzinger and Bunau, 1969	RDSH
C₄H₉⁺	11.40 ± 0.07	n-C₄H₉?	PI	Steiner, Giese, et al., 1961	RDSH
C₅H₁₀⁺	11.08 ± 0.03	C₃H₈	PI	Steiner, Giese, et al., 1961	RDSH
C₅H₁₁⁺	11.03	C₃H₇	EI	Potzinger and Bunau, 1969	RDSH
C₅H₁₁⁺	11.22 ± 0.085	C₃H₇	PI	Steiner, Giese, et al., 1961	RDSH
C₆H₁₂⁺	10.29	C₂H₆	EI	Lewis and Hamill, 1970	RDSH
C₆H₁₂⁺	10.81 ± 0.03	C₂H₆	PI	Steiner, Giese, et al., 1961	RDSH
C₆H₁₃⁺	10.91 ± 0.035	C₂H₅	PI	Steiner, Giese, et al., 1961	RDSH
C₇H₁₅⁺	~10.90 ± 0.10	CH₃	PI	Steiner, Giese, et al., 1961	RDSH

References

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Good, 1972
Good, W.D., The enthalpies of combustion and formation of n-octane and 2,2,3,3-tetramethylbutane, J. Chem. Thermodyn., 1972, 4, 709-714. [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]

Prosen and Rossini, 1944
Prosen, E.J.; Rossini, F.D., Heats of combustion of eight normal paraffin hydrocarbons in the liquid state, J. Res. NBS, 1944, 33, 255-272. [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]

Hossenlopp I.A., 1981
Hossenlopp I.A., Vapor heat capacities and enthalpies of vaporization of five alkane hydrocarbons, J. Chem. Thermodyn., 1981, 13, 415-421. [all data]

Barrow G.M., 1951
Barrow G.M., Experimental vapor heat capacities and heats of vaporization of seven octanes, J. Am. Chem. Soc., 1951, 73, 1824-1826. [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]

Rogers, Dejroongruang, et al., 1992
Rogers, D.W.; Dejroongruang, K.; Samuel, S.D.; Fang, W.; Zhao, Y., Enthalpies of hydrogenation of the octenes and the methylheptenes, J. Chem. Thermodyn., 1992, 24, 561-565. [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]

Turner, Jarrett, et al., 1973
Turner, R.B.; Jarrett, A.D.; Goebel, P.; Mallon, B.J., Heats of hydrogenation. 9. Cyclic acetylenes and some miscellaneous olefins, J. Am. Chem. Soc., 1973, 95, 790-792. [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]

Sicher, Svoboda, et al., 1966
Sicher, J.; Svoboda, M.; Zavada, J.; Turner, R.B.; Goebel, P., Sterochemical studies - XXXVI. An approach to conformational analysis of medium ring compounds. Unsaturated ten-membered ring derivates, Tetrahedron, 1966, 22, 659-671. [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]

Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D., Heats of isomerization of the 18 octanes, J. Res. NBS, 1945, 34, 163-174. [all data]

Flitcroft, Skinner, et al., 1957
Flitcroft, T.; Skinner, H.A.; Whiting, M.C., Heats of hydrogenation Part 1.-Dodeca-3:9 and -5:7 Diynes, Trans. Faraday Soc., 1957, 53, 784-790. [all data]

Flitcroft and Skinner, 1958
Flitcroft, T.L.; Skinner, H.A., Heats of hydrogenation Part 2.-Acetylene derivatives, Trans. Faraday Soc., 1958, 54, 47-53. [all data]

Roth, Scholz, et al., 1982
Roth, W.R.; Scholz, B.P.; Breuckmann, R.; Jelich, K.; Lennartz, H.W., Thermolysis of 1,2,6,7-octatetraene, Chem. Ber., 1982, 115, 1934-1946. [all data]

Eliseev, 1986
Eliseev, N.A., Thermodynamic calculation of the equilibrium composition of isomeric octenes in dehydrogenation of n-octane, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1986, 29, 26-29. [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]

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]

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]

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]

Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H., Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer, J. Chem. Phys., 1970, 52, 6348. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
IE (evaluated)	Recommended ionization energy
S°_gas	Entropy of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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