return to home page

II.A.1. (XV.A.)

Listing of experimental data for C3H8O3 (1,2,3-Propanetriol)

Other names
1,2,3-Propanetriol; 1,2,3-Trihydroxypropane; 90 Technical glycerin; 90 Technical glycerine; Boron trifluoride, 1,2,3-propanetriol complex (1:4); Clyzerin, wasserfrei; Dagralax; Glycerin; Glycerin, anhydrous; Glycerin, synthetic; Glycerine; Glyceritol; Glycerol; Glycyl alcohol; Glyrol; Glysanin; Grocolene; Moon; Ophthalgan; Optim; Osmoglyn; Propanetriol; Star; Superol; Synthetic glycerin; Synthetic glycerine; Vitrosupos; Trihydroxypropane;
INChI
InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
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 -577.90 1.10 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.10 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for C3H8O3 (1,2,3-Propanetriol).
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
0.14336 0.10559 0.08474 1997Mac/Cam:4115

Calculated rotational constants for C3H8O3 (1,2,3-Propanetriol).

Product of moments of inertia moments of inertia
3734733amu3Å6   1.7101236689733E-113gm3 cm6

Geometric Data
picture of 1,2,3-Propanetriol

Point Group C1

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 C3H8O3 (1,2,3-Propanetriol).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
H-O 3
C-C 2
C-O 3

Connectivity
Atom 1 Atom 2
H1 C3
H2 C3
C3 C5
C3 O12
H4 C5
C5 C8
C5 O14
H6 C8
H7 C8
C8 O10
H9 O10
H11 O12
H13 O14

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. Electron Affinity E.A. unc. reference
             

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C3H8O3 (1,2,3-Propanetriol).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C3H8O3 (1,2,3-Propanetriol).
References
squib reference
1997Mac/Cam:4115 G Maccaferri, W Caminati, PG Favero "Free jet investigation of the rotational spectrum of glycerol" J. Chem. Soc. Faraday Trans. 1997, 93, 4115-4117
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov

Browse
PreviousNext