Phenol, 2,4,6-trimethyl-
- Formula: C9H12O
- Molecular weight: 136.1910
- IUPAC Standard InChI: InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
- IUPAC Standard InChIKey: BPRYUXCVCCNUFE-UHFFFAOYSA-N
- CAS Registry Number: 527-60-6
- 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: Mesitol; Mesityl alcohol; 1-Hydroxy-2,4,6-trimethylbenzene; 2-Hydroxymesitylene; 2,4,6-Trimethylphenol; 2,4,6-Trimetylofenol
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Condensed phase thermochemistry data
Go To: Top, 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | Ccb | Khodzhaeva, Iskhakova, et al., 1991 | uncertain value: -85.287 kcal/mol; Undetermined error; ALS | ||
| ΔfH°solid | -65. | kcal/mol | Ccb | Bertholon, Giray, et al., 1971 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | Ccb | Khodzhaeva, Iskhakova, et al., 1991 | uncertain value: -117. ± 15. kcal/mol; Undetermined error; ALS | ||
| ΔcH°solid | -1191. | kcal/mol | Ccb | Bertholon, Giray, et al., 1971 | Corresponding ΔfHºsolid = -65. kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 51.417 | cal/mol*K | N/A | Khodzhaeva, Iskhakova, et al., 1991 | DH |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 50.937 | 298.15 | Khodzhaeva, Iskhakova, et al., 1991 | T = 90 to 320 K. Cp(c) = -460.08(T/100)-2 + 1250.90(T/100)-1 - 1258.35 + 682.09(T/100) - 138.79(T/100)2 + 11.79(T/100)3 J/mol*K.; DH |
Gas phase ion energetics data
Go To: Top, Condensed phase 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 compiled by: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C9H12O+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.00 | PE | Cetinkaya, Lappert, et al., 1983 | Vertical value |
References
Go To: Top, Condensed phase 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.
Khodzhaeva, Iskhakova, et al., 1991
Khodzhaeva, M.G.; Iskhakova, B.G.; Abdusalyamov, N.N.; Ismailov, T.S.,
Heat capacity and thermodynamics of 2,4,6-trimethylphenol,
Uzb. Khim. Zh., 1991, 27-29. [all data]
Bertholon, Giray, et al., 1971
Bertholon, G.; Giray, M.; Perrin, R.; Vincent-Falquet-Berny, M.F.,
No. 532. - Etude physicochimique des phenols. OX. - Ethanlpies de combustion et energies de resonance des alcoyl et aryphenols,
Bull. Soc. Chim. France, 1971, 3180-3187. [all data]
Cetinkaya, Lappert, et al., 1983
Cetinkaya, B.; Lappert, M.F.; Suffolk, R.J.,
Photoelectron spectra of some sterically hindered phenols and related compounds,
J. Chem. Res. Synop., 1983, 316. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.