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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Phase change data
Go To: Top, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 487. ± 3. | K | AVG | N/A | Average of 11 out of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 332. | K | N/A | Lipkin and Layloff, 1970 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 246.5 | K | N/A | Anonymous, 1953 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tfus | 241.15 | K | N/A | Gallaugher and Hibbert, 1936 | Uncertainty assigned by TRC = 0.7 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 245.5 | K | N/A | Knauth and Sabbah, 1990 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 17. ± 1. | kcal/mol | AVG | N/A | Average of 11 values; Individual data points |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
383.2 | 0.016 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
13.7 | 347. | A | Stephenson and Malanowski, 1987 | Based on data from 332. to 448. K. See also Stull, 1947.; AC |
17.4 ± 0.5 | 383. | V | Gardner and Hussain, 1972 | ALS |
13.83 | 273. | V | Gallaugher and Hibbert, 1937 | ALS |
15.1 | 408. | N/A | Schierholtz and Staples, 1935 | Based on data from 383. to 433. K.; AC |
14.4 | 460. | N/A | Schierholtz and Staples, 1935 | Based on data from 433. to 488. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
332.6 to 487.4 | 6.28952 | 3105.018 | 6.101 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
2.72 | 249. | DSC | Jabrane, Létoffé, et al., 1998 | AC |
Gas phase ion energetics data
Go To: Top, Phase change data, References, Notes
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) | 209.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 197.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
>203.3 | Bouchoux, Buisson, et al., 2003 | MM |
>200.3 | Bouchoux, Buisson, et al., 2003 | MM |
>205.0 ± 0.1 | Bouchoux, Buisson, et al., 2003 | MM |
Gas basicity at 298K
Gas basicity (review) (kcal/mol) | Reference | Comment |
---|---|---|
196.0 | Bouchoux, Buisson, et al., 2003 | MM |
193.1 | Bouchoux, Buisson, et al., 2003 | MM |
197.7 ± 0.05 | 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, Phase change 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.
Lipkin and Layloff, 1970
Lipkin, D.; Layloff, T.,
Cyclic Sulfite and Sulfate Esters of Polymethylene Glycols,
J. Chem. Eng. Data, 1970, 15, 450. [all data]
Anonymous, 1953
Anonymous, R.,
, Physical Properties of Chemical Substances, Dow Chemical Company, 1953. [all data]
Gallaugher and Hibbert, 1936
Gallaugher, A.F.; Hibbert, H.,
Studies on reactions relating to carbohydrates and polysaccharides: xlix molecular weight, molar refraction, freezing point and other properties of the polyethylene glycols and their derivatives,
J. Am. Chem. Soc., 1936, 58, 813. [all data]
Knauth and Sabbah, 1990
Knauth, P.; Sabbah, R.,
Can. J. Chem., 1990, 68, 731. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [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]
Gallaugher and Hibbert, 1937
Gallaugher, A.F.; Hibbert, H.,
Studies on reactions relating to carbohydrates and polysaccharides. LV. Vapor pressures of the polyethylene glycols and their derivatives,
J. Am. Chem. Soc., 1937, 59, 2521-2525. [all data]
Schierholtz and Staples, 1935
Schierholtz, O.J.; Staples, M.L.,
Vapor Pressures of Certain Glycols,
J. Am. Chem. Soc., 1935, 57, 12, 2709-2711, https://doi.org/10.1021/ja01315a106
. [all data]
Jabrane, Létoffé, et al., 1998
Jabrane, S.; Létoffé, J.M.; Claudy, P.,
Study of the thermal behaviour of 1,3-propanediol and its aqueous solutions,
Thermochimica Acta, 1998, 311, 1-2, 121-127, https://doi.org/10.1016/S0040-6031(97)00416-4
. [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
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔfusH Enthalpy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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