Phenol, 2-(1,1-dimethylethyl)-6-methyl-
- Formula: C11H16O
- Molecular weight: 164.2441
- IUPAC Standard InChIKey: BKZXZGWHTRCFPX-UHFFFAOYSA-N
- CAS Registry Number: 2219-82-1
- 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: o-Cresol, 6-tert-butyl-; o-tert-Butyl-o-cresol; 2-tert-Butyl-6-Methylphenol; 2-Methyl-6-tert-butylphenol; 6-tert-Butyl-o-Cresol; 6-tert-Butyl-2-Methylphenol; Phenol, 2-tert-butyl-6-methyl-
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Phase change data
Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 503.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 15.2 ± 0.1 | kcal/mol | GS | Verevkin, 1999 | Based on data from 308. to 343. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.9 ± 0.1 | 326. | GS | Verevkin, 1999 | Based on data from 308. to 343. K.; AC |
13.2 | 390. | A | Stephenson and Malanowski, 1987 | Based on data from 375. to 505. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
4.140 | 302.5 | DSC | Verevkin, 1999 | AC |
Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
By formula: C15H24O + C7H8O = C11H16O + C11H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.60 ± 0.84 | kcal/mol | Eqk | Nesterova, Verevkin, et al., 1985 | liquid phase |
By formula: C11H16O = C11H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -4.18 ± 0.29 | kcal/mol | Eqk | Nesterova, Verevkin, et al., 1985 | liquid phase |
Mass spectrum (electron ionization)
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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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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 |
NIST MS number | 333482 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | (editor), 1983 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 18460 |
Instrument | SF-26 |
Melting point | 51-53 |
Boiling point | 236 |
Gas Chromatography
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-1 | 1277.7 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5MS | 1313.5 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
Capillary | VF-5MS | 1305.3 | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 1C/min => |
Capillary | VF-5MS | 1308. | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 2C/min => |
Capillary | VF-5MS | 1311.7 | Mjøs, Meier, et al., 2006 | 50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 30C/min => 100C => 4C/min => |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1910. | Vernin, Lageot, et al., 2001 | 50. m/0.22 mm/0.25 μm, He, 2. K/min; Tstart: 60. C; Tend: 220. C |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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]
Verevkin, 1999
Verevkin, Sergey P.,
Thermochemistry of phenols: buttress effects in sterically hindered phenols,
The Journal of Chemical Thermodynamics, 1999, 31, 11, 1397-1416, https://doi.org/10.1006/jcht.1999.0466
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Nesterova, Verevkin, et al., 1985
Nesterova, T.N.; Verevkin, S.P.; Malova, T.N.; Pilshchikov, V.A.,
Study of an equilibrium of tert-alkylphenols (thermodynamic analysis of the alkylation of phenols by branched olefins),
Zh. Prikl. Khim. (Leningrad), 1985, 58, 827-833. [all data]
(editor), 1983
(editor), Koptyug V.A.,
Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1983, 25, 5. [all data]
Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P.,
Use of incremental models to estimate the retention indexes of aromatic compounds,
Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946
. [all data]
Tret'yakov, 2007
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]
Mjøs, Meier, et al., 2006
Mjøs, S.A.; Meier, S.; Boitsov, S.,
Alkylphenol retention indices,
J. Chromatogr. A, 2006, 1123, 1, 98-105, https://doi.org/10.1016/j.chroma.2006.05.002
. [all data]
Vernin, Lageot, et al., 2001
Vernin, G.; Lageot, C.; Gaydou, E.M.; Parkanyi, C.,
Analysis of the essential oil of Lippia graveolens HBK from El Salvador,
Flavour Fragr. J., 2001, 16, 3, 219-226, https://doi.org/10.1002/ffj.984
. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point ΔfusH Enthalpy of fusion ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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