1,3-Propanediol
- Formula: C3H8O2
- Molecular weight: 76.0944
- IUPAC Standard InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
- CAS Registry Number: 504-63-2
- 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. - Other names: β-Propylene glycol; Propane-1,3-diol; PG; Trimethylene glycol; 1,3-Dihydroxypropane; 1,3-Propylene glycol; 2-Deoxyglycerol; Propanediol-(1,3); ω-Propanediol; 1,3-Propylenediol; 2-(Hydroxymethyl)ethanol; NSC 65426; Polypropylene glycol 425
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Condensed phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -480.8 ± 5.1 | kJ/mol | Ccr | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989 |
ΔfH°liquid | -465. ± 3. | kJ/mol | Ccb | Gardner and Hussain, 1972 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1843.0 ± 5.1 | kJ/mol | Ccr | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; Corresponding ΔfHºliquid = -480.9 kJ/mol (simple calculation by NIST; no Washburn corrections) |
ΔcH°liquid | -1859. ± 2.3 | kJ/mol | Ccb | Gardner and Hussain, 1972 | Corresponding ΔfHºliquid = -464.8 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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
By formula: C3H8O2 + C3H6O = C6H12O2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -23. | kJ/mol | Eqk | Anteunis and Rommelaere, 1970 | liquid phase |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 876.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 825.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
Proton affinity (kJ/mol) | Reference | Comment |
---|---|---|
>850.4 | Bouchoux, Buisson, et al., 2003 | MM |
>837.9 | Bouchoux, Buisson, et al., 2003 | MM |
>857.6 ± 0.5 | Bouchoux, Buisson, et al., 2003 | MM |
Gas basicity at 298K
Gas basicity (review) (kJ/mol) | Reference | Comment |
---|---|---|
820.0 | Bouchoux, Buisson, et al., 2003 | MM |
808.0 | Bouchoux, Buisson, et al., 2003 | MM |
827.3 ± 0.2 | Bouchoux, Buisson, et al., 2003 | MM |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H5O+ | 10.42 ± 0.05 | ? | EI | Burgers, Terlouw, et al., 1982 | LBLHLM |
C2H6O+ | 10.80 | CH2O | EI | Postma, Ruttink, et al., 1986 | LBLHLM |
C2H6O+ | 11.0 ± 0.1 | CH2O | EI | Holmes, Lossing, et al., 1982 | LBLHLM |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Knauth and Sabbah, 1990
Knauth, P.; Sabbah, R.,
Energetics of intra- and intermolecular bonds in ω-alkanediols (II) Thermochemical study of 1,2-ethanediol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol at 298.15K,
Struct. Chem., 1990, 1, 43-46. [all data]
Knauth and Sabbah, 1989
Knauth, P.; Sabbah, R.,
Combustion calorimetry on milligram samples of liquid substances with a CRMT rocking bomb calorimeter. Application to the study of ω-alkanediol at 298.15 K,
J. Chem. Thermodyn., 1989, 21, 203-210. [all data]
Gardner and Hussain, 1972
Gardner, P.J.; Hussain, K.S.,
The standard enthalpies of formation of some aliphatic diols,
J. Chem. Thermodyn., 1972, 4, 819-827. [all data]
Anteunis and Rommelaere, 1970
Anteunis, M.; Rommelaere, Y.,
NMR experiments on acetals. XXIX. The ease of acetonide formation of some glycols,
Bull. Soc. Chim. Belg., 1970, 79, 523-530. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Bouchoux, Buisson, et al., 2003
Bouchoux, G.; Buisson, D.A.; Bourcier, S.; Sablier, M.,
Application of the kinetic method to bifunctional bases. ESI tandem quadrupole experiments,
Int. J. Mass Spectrom., 2003, 228, 1035. [all data]
Burgers, Terlouw, et al., 1982
Burgers, P.C.; Terlouw, J.K.; Holmes, J.L.,
The vinyloxonium cation, CH2=CH-OH2+, a stable [C2H5O]+ species in the gas phase,
Org. Mass Spectrom., 1982, 17, 369. [all data]
Postma, Ruttink, et al., 1986
Postma, R.; Ruttink, P.J.A.; Van Baar, B.; Terlouw, J.K.; Holmes, J.L.; Burgers, P.C.,
Isometric distonic and H-bridged [C2H6O]+ radical cations,
Chem. Phys. Lett., 1986, 123, 409. [all data]
Holmes, Lossing, et al., 1982
Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C.,
The radical cation [CH2OH2]+ and related stable gas phase ion-dipole complexes,
J. Am. Chem. Soc., 1982, 104, 2931. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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