1-Propanol, 2-methyl-
- Formula: C4H10O
- Molecular weight: 74.1216
- IUPAC Standard InChIKey: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
- CAS Registry Number: 78-83-1
- 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: Isobutyl alcohol; Isobutanol; Isopropylcarbinol; 2-Methyl-1-propanol; iso-C4H9OH; Fermentation butyl alcohol; 1-Hydroxymethylpropane; 2-Methylpropanol; 2-Methylpropan-1-ol; 2-Methylpropanol-1; 2-Methylpropyl alcohol; Butanol-iso; Alcool isobutylique; Isobutylalkohol; Rcra waste number U140; UN 1212; i-Butyl alcohol; Isopropyl carbitol; Propanol, 2-methyl-; 2-methyl-1-propanyl alcohol; i-Butanol; Methyl-2 propanol-1; NSC 5708; 2-methylpropanoI
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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
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.02 ± 0.02 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 793.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 762.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.02 ± 0.05 | PIPECO | Shao, Baer, et al., 1988 | LL |
10.11 ± 0.07 | EI | Bowen and Maccoll, 1984 | LBLHLM |
10.12 ± 0.04 | EI | Holmes, Fingas, et al., 1981 | LLK |
10.09 ± 0.02 | PE | Cocksey, Eland, et al., 1971 | LLK |
10.47 ± 0.03 | PE | Peel and Willett, 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH5O+ | 10.43 ± 0.03 | C3H5 | PIPECO | Shao, Baer, et al., 1988 | LL |
CH5O+ | 10.54 ± 0.05 | CH2CHCH2 | EI | Holmes and Lossing, 1984 | LBLHLM |
C3H6+ | 11.00 ± 0.03 | CH3OH | PIPECO | Shao, Baer, et al., 1988 | LL |
C3H7+ | 11.28 ± 0.05 | CH2OH | PIPECO | Shao, Baer, et al., 1988 | LL |
C4H8+ | 10.33 ± 0.03 | H2O | PIPECO | Shao, Baer, et al., 1988 | LL |
De-protonation reactions
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1567. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrH° | 1568. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1539. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
ΔrG° | 1540. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | 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]
Shao, Baer, et al., 1988
Shao, J.D.; Baer, T.; Lewis, D.K.,
Dissociation dynamics of energy-selected ion-dipole complexes. 2. Butyl alcohol ions,
J. Phys. Chem., 1988, 92, 5123. [all data]
Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A.,
Low energy, low temperature mass spectra,
Org. Mass Spectrom., 1984, 19, 379. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Peel and Willett, 1975
Peel, J.B.; Willett, G.D.,
Photoelectron spectroscopic studies of the higher alcohols,
Aust. J. Chem., 1975, 28, 2357. [all data]
Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P.,
Heats of formation of organic radicals from appearance energies,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]
Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W
. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization 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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