Benzaldehyde, 3-methyl-
- Formula: C8H8O
- Molecular weight: 120.1485
- IUPAC Standard InChI: InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
- IUPAC Standard InChIKey: OVWYEQOVUDKZNU-UHFFFAOYSA-N
- CAS Registry Number: 620-23-5
- 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: m-Tolualdehyde; m-Methylbenzaldehyde; 3-Methylbenzaldehyde; m-Toluylaldehyde; 3-CH3C6H4CHO
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Phase change 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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 472.2 | K | N/A | Weast and Grasselli, 1989 |
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 366.7 | 0.022 | Weast and Grasselli, 1989 |
Reaction thermochemistry data
Go To: Top, Phase change 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: John E. Bartmess
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
C8H7O- + =
By formula: C8H7O- + H+ = C8H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 371.3 ± 2.1 | kcal/mol | G+TS | Caldwell and Bartmess | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 364.2 ± 2.0 | kcal/mol | IMRE | Caldwell and Bartmess | gas phase; value altered from reference due to change in acidity scale |
Gas phase ion energetics data
Go To: Top, Phase change data, Reaction thermochemistry 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:
B - John E. Bartmess
View reactions leading to C8H8O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 200.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 193.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.408 ± 0.013 | ECD | Wentworth, Kao, et al., 1975 | B |
De-protonation reactions
C8H7O- + =
By formula: C8H7O- + H+ = C8H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 371.3 ± 2.1 | kcal/mol | G+TS | Caldwell and Bartmess | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 364.2 ± 2.0 | kcal/mol | IMRE | Caldwell and Bartmess | gas phase; value altered from reference due to change in acidity scale; B |
References
Go To: Top, Phase change 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.
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]
Caldwell and Bartmess
Caldwell, G.; Bartmess, J.E.,
, Unpublished results. [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]
Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S.,
Electron affinities of substituted aromatic compounds,
J. Phys. Chem., 1975, 79, 1161. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity Tboil Boiling point 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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