Phenol, 2-methyl-
- Formula: C7H8O
- Molecular weight: 108.1378
- IUPAC Standard InChI: InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
- IUPAC Standard InChIKey: QWVGKYWNOKOFNN-UHFFFAOYSA-N
- CAS Registry Number: 95-48-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: o-Cresol; o-Hydroxytoluene; o-Methylphenol; o-Methylphenylol; o-Oxytoluene; 1-Hydroxy-2-methylbenzene; 2-Cresol; 2-Hydroxytoluene; 2-Methylphenol; Orthocresol; o-Kresol; Rcra waste number U052; o-Cresylic acid; 1-Methyl-2-hydroxybenzene; NSC 23076; o-Toluol
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, IR 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -128.3 ± 0.88 | kJ/mol | Ccb | Cox, 1961 | ALS |
| ΔfH°gas | -128.6 ± 0.92 | kJ/mol | Ccb | Andon, Biddiscombe, et al., 1960 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 38.22 | 50. | Kudchadker S.A., 1978 | Selected entropy values at 298.15 and 400 K are lower than the experimental ones by 2.2 and 2.1 J/mol*K, respectively. The discrepancy is close to the experimental uncertainty. The same entropy values calculated by [ Green J.H.S., 1962] are greater than the observed by 2.8 and 3.9 J/mol*K.; GT |
| 59.18 | 100. | ||
| 75.09 | 150. | ||
| 91.26 | 200. | ||
| 117.84 | 273.15 | ||
| 127.30 | 298.15 | ||
| 128.00 | 300. | ||
| 164.31 | 400. | ||
| 195.29 | 500. | ||
| 220.43 | 600. | ||
| 240.85 | 700. | ||
| 257.68 | 800. | ||
| 271.77 | 900. | ||
| 283.70 | 1000. | ||
| 293.87 | 1100. | ||
| 302.60 | 1200. | ||
| 310.11 | 1300. | ||
| 316.61 | 1400. | ||
| 322.25 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, IR 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 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°liquid | -202. | kJ/mol | Ccb | Pushin, 1954 | Author's hf298_condensed=-50.6 kcal/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -3696. | kJ/mol | Ccb | Pushin, 1954 | Author's hf298_condensed=-50.6 kcal/mol; Corresponding ΔfHºliquid = -202. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°solid | -204.3 | kJ/mol | Ccb | Cox, 1961 | ALS |
| ΔfH°solid | -204.6 ± 0.92 | kJ/mol | Ccb | Andon, Biddiscombe, et al., 1960 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -3693.6 ± 0.42 | kJ/mol | Ccb | Cox, 1961 | Corresponding ΔfHºsolid = -204.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -3693.3 ± 1.0 | kJ/mol | Ccb | Andon, Biddiscombe, et al., 1960 | Corresponding ΔfHºsolid = -204.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -3697. | kJ/mol | Ccb | Barker, 1925 | Author was aware that data differs from previously reported values; Corresponding ΔfHºsolid = -200. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 165.44 | J/mol*K | N/A | Andon, Counsell, et al., 1967 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 233.6 | 313. | Rastorguev and Ganiev, 1967 | T = 313 to 373 K.; DH |
| 225.9 | 283. | Bramley, 1916 | Mean value, 0 to 20 C.; DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 154.56 | 298.15 | Andon, Counsell, et al., 1967 | T = 10 to 400 K.; DH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); PERKIN-ELMER 21 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY (ADJUSTED addcm-18-5-0); 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, 10% IN CS2 FOR 1333-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- VAPOR (1.0 MICROLITER AT 245 C); NICOLET FTIR; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 CM-1 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cox, 1961
Cox, J.D.,
The heats of combustion of phenol and the three cresols,
Pure Appl. Chem., 1961, 2, 125-128. [all data]
Andon, Biddiscombe, et al., 1960
Andon, R.J.L.; Biddiscombe, D.P.; Cox, J.D.; Handley, R.; Harrop, D.; Herington, E.F.G.; Martin, J.F.,
Thermodynamic properties of organic oxygen compounds. Part I. Preparation and physical properties of pure phenol, cresols, and xylenols,
J. Chem. Soc., 1960, 5246-5254. [all data]
Kudchadker S.A., 1978
Kudchadker S.A.,
Ideal gas thermodynamic properties of phenol and cresols,
J. Phys. Chem. Ref. Data, 1978, 7, 417-423. [all data]
Green J.H.S., 1962
Green J.H.S.,
Normal frequencies, thermodynamic properties and equilibrium of the cresols,
Chem. Ind. (London), 1962, 1575-1576. [all data]
Pushin, 1954
Pushin, N.A.,
Heats of combustion and heats of formation of isomeric organic compounds,
Bull. Soc. Chim. Belgrade, 1954, 19, 531-547. [all data]
Barker, 1925
Barker, M.F.,
Calorific value and constitution,
J. Phys. Chem., 1925, 29, 1345-1363. [all data]
Andon, Counsell, et al., 1967
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F.; Mash, C.J.,
Thermodynamic properties of organic oxygen compounds. Part 17. Low-temperature heat capacity and entropy of the cresols,
Trans. Faraday Soc., 1967, 63, 1115-1121. [all data]
Rastorguev and Ganiev, 1967
Rastorguev, Yu.L.; Ganiev, Yu.A.,
Study of the heat capacity of selected solvents,
Izv. Vyssh. Uchebn. Zaved. Neft Gaz. 10, 1967, No.1, 79-82. [all data]
Bramley, 1916
Bramley, A.,
The study of binary mixtures. Part IV. Heats of reaction and specific heats,
J. Chem. Soc. (London), 1916, 109, 496-515. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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