Benzaldehyde, 4-hydroxy-
- Formula: C7H6O2
- Molecular weight: 122.1213
- IUPAC Standard InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
- CAS Registry Number: 123-08-0
- 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: Benzaldehyde, p-hydroxy-; p-Formylphenol; p-Hydroxybenzaldehyde; p-Oxybenzaldehyde; 4-Formylphenol; 4-Hydroxybenzaldehyde; Parahydroxybenzaldehyde; USAF M-6; 4-Hydroxybenzenecarbonal; NSC 2127
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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 compiled as indicated in comments:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.32 ± 0.02 | EI | Foffani, Pignataro, et al., 1964 | RDSH |
De-protonation reactions
C7H5O2- + =
By formula: C7H5O2- + H+ = C7H6O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 333.0 ± 2.1 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 326.1 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale; B |
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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | 135511 |
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 | OV-101 | 140. | 1318.6 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 160. | 1320.8 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Capillary | SE-30 | 160. | 1320. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 160. | 1320. | Korhonen and Knuutinen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Capillary | SE-30 | 180. | 1318. | Korhonen and Knuutinen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Capillary | SE-30 | 200. | 1302. | Korhonen and Knuutinen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1311. | Staniewski, 1991 | GasChrom Q, 4. K/min; Column length: 2. m; Tstart: 80. C; Tend: 250. C |
Capillary | DB-1 | 1317. | Wu, Kuo, et al., 1991 | 50. m/0.32 mm/1.05 μm, He, 2. K/min, 260. C @ 40. min; Tstart: 40. C |
Capillary | SE-30 | 1324. | Korhonen and Knuutinen, 1984 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Capillary | SE-30 | 1308. | Korhonen and Knuutinen, 1984 | N2, 14. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Capillary | SE-30 | 1318. | Korhonen and Knuutinen, 1984 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 2958. | Adamiec, Cejpek, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1323. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 1320. | Feng, Yue, et al., 2006 | 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.
Foffani, Pignataro, et al., 1964
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F.,
Ionization potentials and substituent effects for aromatic carbonyl compounds,
Z. Physik. Chem. (Frankfurt), 1964, 42, 221. [all data]
Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W.,
Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities,
J. Am. Chem. Soc., 1981, 103, 4017. [all data]
Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R.,
Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography,
J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0
. [all data]
Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y.,
Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193
. [all data]
Evans and Haken, 1989
Evans, M.B.; Haken, J.K.,
Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds,
J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5
. [all data]
Korhonen and Knuutinen, 1984
Korhonen, I.O.O.; Knuutinen, J.,
Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase,
J. Chromatogr., 1984, 292, 2, 345-353, https://doi.org/10.1016/S0021-9673(01)83614-1
. [all data]
Staniewski, 1991
Staniewski, J.,
Gas chromatographic analysis of some hydroxyoxime extractants of metals,
Chem. Anal. (Warsaw), 1991, 36, 2, 325-333. [all data]
Wu, Kuo, et al., 1991
Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.),
J. Agric. Food Chem., 1991, 39, 1, 170-172, https://doi.org/10.1021/jf00001a033
. [all data]
Adamiec, Cejpek, et al., 2001
Adamiec, J.; Cejpek, K.; Rossner, J.; Velisek, J.,
Novel Strecker degradation products of tyrosine and dihydroxyphenylalanine,
Czech. J. Food. Sci., 2001, 19, 1, 13-18. [all data]
Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S.,
Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum,
J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y
. [all data]
Feng, Yue, et al., 2006
Feng, C.-J.; Yue, W.; Li, M.-J.,
Estimation of chromatographic retention index of chlorinated hydroxybenzaldehyde by correlation indexes,
Chem. Ind. Engineering, 2006, 23, 6, 486-490. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
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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