1,4-Butanediol
- Formula: C4H10O2
- Molecular weight: 90.1210
- IUPAC Standard InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
- IUPAC Standard InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N
- CAS Registry Number: 110-63-4
- 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: Diol 14B; Sucol B; Tetramethylene glycol; 1,4-Butylene glycol; 1,4-Dihydroxybutane; 1,4-Tetramethylene glycol; Butane-1,4-diol; Butanediol; 1,4-BD; Tetramethylene 1,4-diol; BDO; Butylene glycol; Dabco BDO; Butane diol-1,4; NSC 406696
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Gas phase ion energetics data
Go To: Top, 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:
B - John E. Bartmess
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) | 915.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 854.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
| Proton affinity (kJ/mol) | Reference | Comment |
|---|---|---|
| >875.0 | Bouchoux, Buisson, et al., 2003 | MM |
| >871.7 | Bouchoux, Buisson, et al., 2003 | MM |
| >884.3 ± 0.5 | Bouchoux, Buisson, et al., 2003 | MM |
Gas basicity at 298K
| Gas basicity (review) (kJ/mol) | Reference | Comment |
|---|---|---|
| 843.5 | Bouchoux, Buisson, et al., 2003 | MM |
| 841.2 | Bouchoux, Buisson, et al., 2003 | MM |
| 852.9 ± 0.5 | Bouchoux, Buisson, et al., 2003 | MM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H6+ | 11.1 ± 0.1 | H2O+CH2O | EI | Holmes, Mommers, et al., 1984 | LBLHLM |
| C3H8O+ | 10.70 ± 0.05 | CH2O | EI | Holmes, Mommers, et al., 1984 | LBLHLM |
De-protonation reactions
C4H9O2- + =
By formula: C4H9O2- + H+ = C4H10O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1490. ± 10. | kJ/mol | G+TS | Crowder and Bartmess, 1993 | gas phase; ΔGacid at 80°C; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1484. ± 8.4 | kJ/mol | IMRE | Crowder and Bartmess, 1993 | gas phase; ΔGacid at 80°C; B |
| ΔrG° | 1507.1 ± 1.3 | kJ/mol | CIDC | Houriet, Tabet, et al., 1984 | gas phase; value altered from reference due to change in acidity scale; B |
References
Go To: Top, 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.
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]
Holmes, Mommers, et al., 1984
Holmes, J.L.; Mommers, A.A.; Szulejko, J.E.; Terlouw, J.K.,
Two new stable [C3H8O]+ isomers: The radical cations [C3H6OH2]+,
J. Chem. Soc., Chem. Commun., 1984, 165. [all data]
Crowder and Bartmess, 1993
Crowder, C.; Bartmess, J.,
The Gas Phase Acidities of Diols,
J. Am. Soc. Mass Spectrom., 1993, 4, 9, 723, https://doi.org/10.1016/1044-0305(93)80051-Y
. [all data]
Houriet, Tabet, et al., 1984
Houriet, R.; Tabet, J.-C.; Tchapla, A.,
Gas-phase Acidities of Aliphatic and Cyclic Diols,
Spectros. Int. J., (1984),, 1984, 3, 132.. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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