Thymol
- Formula: C10H14O
- Molecular weight: 150.2176
- IUPAC Standard InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
- CAS Registry Number: 89-83-8
- 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: Phenol, 5-methyl-2-(1-methylethyl)-; p-Cymen-3-ol; Thyme camphor; 2-Isopropyl-5-methylphenol; 3-Hydroxy-p-cymene; 3-Methyl-6-isopropylphenol; 5-Methyl-2-isopropylphenol; 6-Isopropyl-m-cresol; 6-Isopropyl-3-methylphenol; m-Cresol, 6-isopropyl-; p-Cymene, 3-hydroxy-; Phenol, 2-isopropyl-5-methyl-; Thymic acid; 1-Hydroxy-5-methyl-2-isopropylbenzene; 1-Methyl-3-hydroxy-4-isopropylbenzene; 3-p-Cymenol; 3-Hydroxy-1-methyl-4-isopropylbenzene; 5-Methyl-2-isopropyl-1-phenol; 5-Methyl-2-(1-methylethyl)phenol; Isopropyl-m-cresol; m-Thymol; 2-Hydroxy-1-isopropyl-4-methylbenzene; NSC 11215; 2-Isopropyl-5-methylphenol (thymol); Isopropyl cresol
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Phase change data
Go To: Top, IR Spectrum, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 506. ± 1. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 323. ± 2. | K | AVG | N/A | Average of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 698.3 | K | N/A | Radice, 1899 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 16.9 | kcal/mol | GC | Hoskovec, Grygarová, et al., 2005 | Based on data from 333. to 433. K.; AC |
ΔvapH° | 16.4 | kcal/mol | GC | van Roon, Parsons, et al., 2002 | AC |
ΔvapH° | 16.8 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 393. to 433. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 22.88 | kcal/mol | C | Bertholon, Giray, et al., 1971 | ALS |
ΔsubH° | 22.8 | kcal/mol | N/A | Bertholon, Giray, et al., 1971 | DRB |
ΔsubH° | 21.9 | kcal/mol | N/A | Sherwood and Bryant, 1957 | Based on data from 283. to 323. K. See also Stephenson and Malanowski, 1987.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.0 | 396. | A | Stephenson and Malanowski, 1987 | Based on data from 381. to 514. K.; AC |
15.1 | 373. | N/A | Stage, Müller, et al., 1953 | Based on data from 339. to 514. K.; AC |
14.0 | 398. | N/A | Stage, Müller, et al., 1953 | Based on data from 339. to 514. K.; AC |
13.2 | 423. | N/A | Stage, Müller, et al., 1953 | Based on data from 339. to 514. K.; AC |
12.6 | 448. | N/A | Stage, Müller, et al., 1953 | Based on data from 339. to 514. K.; AC |
12.3 | 473. | N/A | Stage, Müller, et al., 1953 | Based on data from 339. to 514. K.; AC |
13.1 | 352. | N/A | Stull, 1947 | Based on data from 337. to 505. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
337.5 to 505.0 | 5.28824 | 2522.332 | -28.575 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
17.9 | 284. | A | Stephenson and Malanowski, 1987 | Based on data from 273. to 295. K. See also Aihara, 1960.; AC |
21.3 ± 1.1 | 303. | HSA | Chickos, 1975 | Based on data from 293. to 323. K.; AC |
21.8 ± 0.98 | 273. to 313. | TE | Cox and Pilcher, 1970 | See also Jones, 1960 and Balson, 1947.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
5.261 | 324.2 | Chickos, Braton, et al., 1991 | AC |
IR Spectrum
Go To: Top, Phase change 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: Coblentz Society, Inc.
Condensed Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | DOW CHEMICAL COMPANY |
Source reference | COBLENTZ NO. 6256 |
Date | 1963/11/25 |
State | SOLUTION (10% IN CCl4 FOR 3800-1335, 10% IN CS2 FOR 1335-450 CM-1) |
Instrument | DOW KBr FOREPRISM-GRATING |
Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRONS AND CHANGED AT 5.0, 7.5, 14.9 MICRONS |
Path length | 0.011 CM, 0.011 CM SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM-1 |
Resolution | 2 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
Go To: Top, Phase change 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 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 | TNO Volatile Compounds in Food - Chemical Concepts |
NIST MS number | 249386 |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Radice, 1899
Radice, G.,
, Ph. D. Thesis, Univ. of Geneve, 1899. [all data]
Hoskovec, Grygarová, et al., 2005
Hoskovec, Michal; Grygarová, Dana; Cvacka, Josef; Streinz, Ludvík; Zima, Jirí; Verevkin, Sergey P.; Koutek, Bohumír,
Determining the vapour pressures of plant volatiles from gas chromatographic retention data,
Journal of Chromatography A, 2005, 1083, 1-2, 161-172, https://doi.org/10.1016/j.chroma.2005.06.006
. [all data]
van Roon, Parsons, et al., 2002
van Roon, André; Parsons, John R.; Govers, Harrie A.J.,
Gas chromatographic determination of vapour pressure and related thermodynamic properties of monoterpenes and biogenically related compounds,
Journal of Chromatography A, 2002, 955, 1, 105-115, https://doi.org/10.1016/S0021-9673(02)00200-5
. [all data]
Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G.,
Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times,
Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3
. [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]
Sherwood and Bryant, 1957
Sherwood, T.K.; Bryant, J.H., Jr.,
Can. J. Chem. Eng., 1957, 35, 51. [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]
Stage, Müller, et al., 1953
Stage, H.; Müller, E.; Faldix, P.,
Erdol u Kohle, 1953, 6, 375. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Aihara, 1960
Aihara, Ariyuki,
Estimation of the Energy of Hydrogen Bonds Formed in Crystals. II. Phenols,
Bull. Chem. Soc. Jpn., 1960, 33, 2, 194-200, https://doi.org/10.1246/bcsj.33.194
. [all data]
Chickos, 1975
Chickos, James Speros,
A simple equilibrium method for determining heats of sublimation,
J. Chem. Educ., 1975, 52, 2, 134-39, https://doi.org/10.1021/ed052p134
. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]
Jones, 1960
Jones, A.H.,
Sublimation Pressure Data for Organic Compounds.,
J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019
. [all data]
Balson, 1947
Balson, E.W.,
Studies in vapour pressure measurement, Part III.?An effusion manometer sensitive to 5 «65533» 10?6 millimetres of mercury: vapour pressure of D.D.T. and other slightly volatile substances,
Trans. Faraday Soc., 1947, 43, 54, https://doi.org/10.1039/tf9474300054
. [all data]
Chickos, Braton, et al., 1991
Chickos, James S.; Braton, C. Marie; Hesse, Donald G.; Liebman, Joel F.,
Estimating entropies and enthalpies of fusion of organic compounds,
J. Org. Chem., 1991, 56, 3, 927-938, https://doi.org/10.1021/jo00003a007
. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation 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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