CCCBDB listing of experimental data page 2

Experimental data for C₃H₈O₂ (Propylene glycol)

Other names
α-Propylene glycol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene Glycol; 1,2-Propylenglykol; 2-Hydroxypropanol; 2,3-Propanediol; Dowfrost; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; PG 12; Propane-1,2-diol; Propylene Glycol; Propylene glycol usp; Sentry Propylene Glycol; Sirlene; Solar winter ban; Solargard P; Trimethyl glycol; Ucar 35; alpha-Propylene glycol;

Other names

α-Propylene glycol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene Glycol; 1,2-Propylenglykol; 2-Hydroxypropanol; 2,3-Propanediol; Dowfrost; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; PG 12; Propane-1,2-diol; Propylene Glycol; Propylene glycol usp; Sentry Propylene Glycol; Sirlene; Solar winter ban; Solargard P; Trimethyl glycol; Ucar 35; alpha-Propylene glycol;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3	DNIAPMSPPWPWGF-UHFFFAOYSA-N	CC(O)CO	Propane-1,2-diol

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

DNIAPMSPPWPWGF-UHFFFAOYSA-N

CC(O)CO

Propane-1,2-diol

State	Conformation
¹A	C1

State

Conformation

¹A

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-429.80	4.10	kJ mol^-1	TRC
Hfg(0K)		4.10	kJ mol^-1	TRC
Entropy (298.15K)	288.00		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)			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			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description

Calculated vibrational frequencies for C₃H₈O₂ (Propylene glycol).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C₃H₈O₂ (Propylene glycol).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Propylene glycol

Point Group C₁

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.540		5	8			1987Kuchitsu(II/15)
rCO	1.420		1	8			1987Kuchitsu(II/15)
rCH	1.095		5	6			1987Kuchitsu(II/15)
rOH	1.000		1	2			1987Kuchitsu(II/15)
aCCC	112.2		5	8	10		1987Kuchitsu(II/15)
aHOC	108		2	1	8		1987Kuchitsu(II/15)
aCCO	108.1		1	8	5		1987Kuchitsu(II/15)
aHCC	109.5		6	5	8		1987Kuchitsu(II/15)
dHOCC	45.8		2	1	8	10	1987Kuchitsu(II/15)	in attached order
dOCCO	58.4		1	8	5	3	1987Kuchitsu(II/15)
dHOCC	166.4		2	1	8	5	1987Kuchitsu(II/15)	HO-middle C-C next to O
aHCO	105		2	1	8		1987Kuchitsu(II/15)	!assumed
dHCCC	180		5	8	10	13	1987Kuchitsu(II/15)	!assumed

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
O1	0.7246	1.2702	-0.4174
H2	0.1040	2.0031	-0.1384
O3	-1.5556	-0.2721	-0.5724
H4	-0.9884	-0.9396	-1.0547
C5	-0.9608	-0.0235	0.6929
H6	-1.4120	0.9122	1.0392
H7	-1.1267	-0.9398	1.2690
C8	0.5503	0.1827	0.4789
H9	1.0258	0.4207	1.4361
C10	1.2254	-1.0572	-0.1362
H11	0.7714	-1.2761	-1.1084
H12	2.2948	-0.8631	-0.2688
H13	1.0906	-1.9153	0.5305

Atom - Atom Distances bond lengths

Distances in Å

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0000	2.7572	2.8677	2.3972	2.6105	3.3399	1.4200	2.0610	2.3972	2.6388	2.6531	3.3437
H2	1.0000		2.8494	3.2699	2.4355	2.2079	3.4865	1.9733	2.4151	3.2593	3.4841	3.6099	4.0957
O3	2.7572	2.8494		1.0000	1.4200	2.0051	2.0051	2.3972	3.3433	2.9224	2.5904	3.9074	3.3045
H4	2.8677	3.2699	1.0000		1.9733	2.8272	2.3278	2.4452	3.4802	2.3996	1.7925	3.3768	2.7906
C5	2.3972	2.4355	1.4200	1.9733		1.0950	1.0950	1.5400	2.1671	2.5564	2.7953	3.4970	2.7953
H6	2.6105	2.2079	2.0051	2.8272	1.0950		1.8879	2.1671	2.5183	3.4951	3.7640	4.3131	3.8101
H7	3.3399	3.4865	2.0051	2.3278	1.0950	1.8879		2.1671	2.5519	2.7424	3.0607	3.7521	2.5326
C8	1.4200	1.9733	2.3972	2.4452	1.5400	2.1671	2.1671		1.0950	1.5400	2.1671	2.1671	2.1671
H9	2.0610	2.4151	3.3433	3.4802	2.1671	2.5183	2.5519	1.0950		2.1671	3.0689	2.4830	2.5063
C10	2.3972	3.2593	2.9224	2.3996	2.5564	3.4951	2.7424	1.5400	2.1671		1.0950	1.0950	1.0950
H11	2.6388	3.4841	2.5904	1.7925	2.7953	3.7640	3.0607	2.1671	3.0689	1.0950		1.7878	1.7879
H12	2.6531	3.6099	3.9074	3.3768	3.4970	4.3131	3.7521	2.1671	2.4830	1.0950	1.7878		1.7878
H13	3.3437	4.0957	3.3045	2.7906	2.7953	3.8101	2.5326	2.1671	2.5063	1.0950	1.7879	1.7878

Calculated geometries for C₃H₈O₂ (Propylene glycol).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.100	O1	C8	H9	109.388
O1	C8	C10	108.100	H2	O1	C8	108.000
O3	C5	H6	105.000	O3	C5	H7	105.000
O3	C5	C8	108.100	H4	O3	C5	108.000
C5	C8	H9	109.500	C5	C8	C10	112.200
H6	C5	H7	119.092	H6	C5	C8	109.500
H7	C5	C8	109.500	C8	C10	H11	109.500
C8	C10	H12	109.500	C8	C10	H13	109.500
H9	C8	C10	109.500	H11	C10	H12	109.440
H11	C10	H13	109.447	H12	C10	H13	109.440

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	6
H-O	2
C-C	2
C-O	2

Connectivity

Atom 1	Atom 2
O1	H2
O1	C8
O3	H4
O3	C5
C5	H6
C5	H7
C5	C8
C8	H9
C8	C10
C10	H11
C10	H12
C10	H13

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True							C₁	3	5

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 C₃H₈O₂ (Propylene glycol).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

Calculated electric quadrupole moments for C₃H₈O₂ (Propylene glycol).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994

Got a better number? Please email us at [email protected]

Browse
Previous	Next

Browse

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

Experimental data for C3H8O2 (Propylene glycol)

Experimental data for C₃H₈O₂ (Propylene glycol)