1,3-Propanediol
- Formula: C3H8O2
- Molecular weight: 76.0944
- IUPAC Standard InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
- 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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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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) | 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 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1994 |
| NIST MS number | 134018 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 150. | 820. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
| Packed | Apiezon L | 160. | 781. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | SE-30 | 175. | 812. | Casteignau and Villessot, 1968 | Column length: 3. m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | PEG-2000 | 152. | 1820. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
| Packed | PEG-2000 | 179. | 1790. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
| Packed | PEG-2000 | 180. | 1789. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
| Packed | PEG-2000 | 200. | 1770. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
| Packed | PEG-2000 | 200. | 1799. | Anderson, Jurel, et al., 1973 | He, Celite 545 (44-60 mesh); Column length: 3. m |
| Packed | Carbowax 20M | 175. | 1747. | Casteignau and Villessot, 1968 | Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 814. | Peng, 2000 | 15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min) |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 793. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | SPB-1 | 793. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
| Capillary | SPB-1 | 820. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1789. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D.,
Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention,
Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [all data]
Anderson, Jurel, et al., 1973
Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L.,
Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases,
Latv. PSR Zinat. Akad. Vestis Kim. Ser., 1973, 1, 51-63. [all data]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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