1-Octanol

Formula: C₈H₁₈O
Molecular weight: 130.2279
IUPAC Standard InChI: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
IUPAC Standard InChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-N
CAS Registry Number: 111-87-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Octyl alcohol; n-Octan-1-ol; n-Octanol; n-Octyl alcohol; Alfol 8; Caprylic alcohol; Heptyl carbinol; Octanol; Octilin; Sipol L8; Alcohol C-8; n-Heptyl carbinol; Octan-1-ol; Prim-n-octyl alcohol; Octanol-(1); Dytol M-83; Lorol 20; Octyl alcohol, normal-primary; Primary octyl alcohol; Epal 8; 1-Hydroxyoctane; Emery 3322; Emery 3324; Lorol C 8-98; 1-Octyl alcohol; NSC 9823
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Reaction thermochemistry data

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Data compiled as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

C₈H₁₇O^- + = 1-Octanol

By formula: C₈H₁₇O^- + H⁺ = C₈H₁₈O

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1566. ± 8.8	kJ/mol	G+TS	Higgins and Bartmess, 1998	gas phase; B
Δ_rH°	1563. ± 13.	kJ/mol	CIDC	Haas and Harrison, 1993	gas phase; Kinetic method gives energy-dependent results.; B
Δ_rH°	1556. ± 12.	kJ/mol	G+TS	Boand, Houriet, et al., 1983	gas phase; value altered from reference due to change in acidity scale; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1538. ± 8.4	kJ/mol	IMRE	Higgins and Bartmess, 1998	gas phase; B
Δ_rG°	1535. ± 13.	kJ/mol	H-TS	Haas and Harrison, 1993	gas phase; Kinetic method gives energy-dependent results.; B
Δ_rG°	1528. ± 11.	kJ/mol	CIDC	Boand, Houriet, et al., 1983	gas phase; value altered from reference due to change in acidity scale; B

1-Octanol + = C₈H₁₈O₄S +

By formula: C₈H₁₈O + ClHO₃S = C₈H₁₈O₄S + HCl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	55. ± 1.	kJ/mol	Cm	Markitanova, Barsukov, et al., 1981	liquid phase; solvent: Dichloromethane; Sulfation; ALS

1-Octanol + = C₈H₁₈O₄S

By formula: C₈H₁₈O + O₃S = C₈H₁₈O₄S

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	93. ± 2.	kJ/mol	Cm	Markitanova, Barsukov, et al., 1981	liquid phase; solvent: Dichloromethane; ALS

References

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Higgins and Bartmess, 1998
Higgins, P.R.; Bartmess, J.E., The Gas Phase Acidities of Long Chain Alcohols., Int. J. Mass Spectrom., 1998, 175, 1-2, 71-79, https://doi.org/10.1016/S0168-1176(98)00125-6 . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [all data]

Markitanova, Barsukov, et al., 1981
Markitanova, L.I.; Barsukov, I.I.; Passet, B.V., Determination of heat of sulfation by calorimetric titration, J. Gen. Chem. USSR, 1981, 51, 1286-1289. [all data]

Notes

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Symbols used in this document:

Δ_rG° Free energy of reaction 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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Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions