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Experimental data for C8H18O (1-Octanol)

22 02 02 11 45
Other names
Octyl alcohol; n-Octan-1-ol; n-Octanol; Caprylic alcohol; Octan-1-ol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 KBPLFHHGFOOTCA-UHFFFAOYSA-N CCCCCCCCO
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -356.00 5.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   5.00 kJ mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C8H18O (1-Octanol).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C8H18O (1-Octanol).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1-Octanol

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C8H18O (1-Octanol).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 17
C-C 7
H-O 1
C-O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 H10
C1 H11
C1 H12
C2 C3
C2 H13
C2 H14
C3 C4
C3 H15
C3 H16
C4 C5
C4 H17
C4 H18
C5 C6
C5 H19
C5 H20
C6 C7
C6 H21
C6 H22
C7 C8
C7 H23
C7 H24
C8 O9
C8 H25
C8 H26
O9 H27
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C8H18O (1-Octanol).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C8H18O (1-Octanol).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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