- InChI
- InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
- InChI Key
- BPRYUXCVCCNUFE-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- Cc1cc(C)c(O)c(C)c1
- Molecular Weight1
- 136.19
- CAS
- 527-60-6
- Other Names
-
- 1-hydroxy-2,4,6-trimethylbenzene
- 2,4,6-TRIMETHYL PHENOL
- 2,4,6-Trimetylofenol
- 2,4,6-trimethylphenol
- 2-hydroxymesitylene
- mesitol
- mesityl alcohol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- UQi : UNIQUAC Qi Parameter.
- URi : UNIQUAC Ri Parameter.
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3592 | ChemSep v8.3 pure component data Compiled value | |
| ΔcH°solid | -4983.00 | kJ/mol | NIST |
| ΔfG° | -36.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-263.70; -176.90] | kJ/mol |
|
| ΔfH°gas | -263.70 | kJ/mol | NIST |
| ΔfH°gas | -176.90 | kJ/mol | NIST |
| ΔfH°solid | -270.00 | kJ/mol | NIST |
| ΔfusH° | 18.11 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [82.80; 95.02] | kJ/mol |
|
| ΔsubH° | Outlier 82.80 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 95.00 | kJ/mol | NIST |
| ΔsubH° | 95.02 | kJ/mol | NIST |
| ΔsubH° | 93.10 | kJ/mol | NIST |
| ΔsubH° | 95.00 | kJ/mol | NIST |
| ΔsubH° | 95.02 | kJ/mol | NIST |
| ΔsubH° | 93.10 | kJ/mol | NIST |
| ΔvapH° | 74.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.00 | eV | NIST |
| log10WS | [-2.05; -2.05] |
|
|
| log10WS | -2.05 | Aq. Solubility Prediction | |
| log10WS | -2.05 | Estimated Solubility | |
| logPoct/wat | 2.317 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3768.65 | kPa | ChemSep v8.3 pure component data Compiled value |
| Inp | [202.50; 1229.00] |
|
|
| Inp | 1220.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1202.50 | NIST | |
| Inp | 1201.60 | NIST | |
| Inp | 1199.10 | NIST | |
| Inp | 1202.50 | NIST | |
| Inp | 1204.10 | NIST | |
| Inp | 1199.10 | NIST | |
| Inp | 1202.50 | NIST | |
| Inp | 1204.10 | NIST | |
| Inp | 1202.50 | NIST | |
| Inp | 1201.60 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1212.90 | NIST | |
| Inp | 1215.80 | NIST | |
| Inp | 1229.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | Outlier 203.83 | NIST | |
| Inp | Outlier 202.50 | NIST | |
| Inp | Outlier 203.59 | NIST | |
| Inp | 1202.50 | NIST | |
| Inp | 1199.10 | NIST | |
| Inp | 1204.00 | NIST | |
| S°solid,1 bar | 215.13 | J/mol×K | NIST |
| Tboil | [493.20; 494.15] | K |
|
| Tboil | 493.20 | K | ChemSep v8.3 pure component data Compiled value |
| Tboil | 493.20 | K | NIST |
| Tboil | 494.15 ± 3.00 | K | NIST |
| Tc | 735.53 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | [341.15; 346.15] | K |
|
| Tfus | 346.15 | K | Liquid pharmaceuticals formulation by eutectic formation |
| Tfus | 345.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 344.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | 345.65 | K | Aq. Solubility Prediction |
| Tfus | 343.65 ± 2.00 | K | NIST |
| Tfus | 343.90 ± 2.00 | K | NIST |
| Tfus | 344.55 ± 2.00 | K | NIST |
| Tfus | 345.40 ± 3.00 | K | NIST |
| Tfus | 345.45 ± 1.50 | K | NIST |
| Tfus | 345.25 ± 2.00 | K | NIST |
| Tfus | Outlier 341.15 ± 4.00 | K | NIST |
| Tfus | 345.65 ± 2.00 | K | NIST |
| Tfus | 344.15 ± 2.00 | K | NIST |
| Tfus | 342.15 ± 2.00 | K | NIST |
| UQi | 4.38 | ChemSep v8.3 pure component data Compiled value | |
| URi | 5.76 | ChemSep v8.3 pure component data Compiled value | |
| Vc | 0.422 | m3/kmol | ChemSep v8.3 pure component data Compiled value |
| Zc | 0.2603570 | ChemSep v8.3 pure component data Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 213.12 | J/mol×K | 298.15 | NIST |
| ΔvapH | 53.20 | kJ/mol | 430.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.98; 432.60] | J/mol×K | [255.00; 1500.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 8.08940e+01 | |||
| Coefficient B | -5.00000e+02 | |||
| Coefficient C | 6.19611e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 255.00 | |||
| Temperature range, max. | 1500.00 | |||
| Cp,gas | 149.98 | J/mol×K | 255.00 | Calculated Property |
| Cp,gas | 218.57 | J/mol×K | 393.33 | Calculated Property |
| Cp,gas | 272.54 | J/mol×K | 531.67 | Calculated Property |
| Cp,gas | 313.62 | J/mol×K | 670.00 | Calculated Property |
| Cp,gas | 345.32 | J/mol×K | 808.33 | Calculated Property |
| Cp,gas | 370.33 | J/mol×K | 946.67 | Calculated Property |
| Cp,gas | 390.50 | J/mol×K | 1085.00 | Calculated Property |
| Cp,gas | 407.06 | J/mol×K | 1223.33 | Calculated Property |
| Cp,gas | 420.88 | J/mol×K | 1361.67 | Calculated Property |
| Cp,gas | 432.60 | J/mol×K | 1500.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023165; 0.0000734] | Pa×s | [344.74; 514.87] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.65149e+01 | |||
| Coefficient B | 3.60156e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 344.74 | |||
| Temperature range, max. | 514.87 | |||
| η | 0.0023165 | Pa×s | 344.74 | Calculated Property |
| η | 0.0013458 | Pa×s | 363.64 | Calculated Property |
| η | 0.0008250 | Pa×s | 382.54 | Calculated Property |
| η | 0.0005295 | Pa×s | 401.45 | Calculated Property |
| η | 0.0003537 | Pa×s | 420.35 | Calculated Property |
| η | 0.0002447 | Pa×s | 439.25 | Calculated Property |
| η | 0.0001744 | Pa×s | 458.16 | Calculated Property |
| η | 0.0001277 | Pa×s | 477.06 | Calculated Property |
| η | 0.0000958 | Pa×s | 495.96 | Calculated Property |
| η | 0.0000734 | Pa×s | 514.87 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.24; 202.66] | kPa | [345.15; 522.40] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54349e+01 | |||
| Coefficient B | -4.49407e+03 | |||
| Coefficient C | -7.84680e+01 | |||
| Temperature range, min. | 345.15 | |||
| Temperature range, max. | 522.40 | |||
| Pvap | 0.24 | kPa | 345.15 | Calculated Property |
| Pvap | 0.77 | kPa | 364.84 | Calculated Property |
| Pvap | 2.12 | kPa | 384.54 | Calculated Property |
| Pvap | 5.15 | kPa | 404.23 | Calculated Property |
| Pvap | 11.31 | kPa | 423.93 | Calculated Property |
| Pvap | 22.82 | kPa | 443.62 | Calculated Property |
| Pvap | 42.84 | kPa | 463.32 | Calculated Property |
| Pvap | 75.63 | kPa | 483.01 | Calculated Property |
| Pvap | 126.67 | kPa | 502.71 | Calculated Property |
| Pvap | 202.66 | kPa | 522.40 | Calculated Property |
| Pvap | [1.32; 103.94] | kPa | [367.15; 494.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.88733e+01 | |||
| Coefficient B | -8.88021e+03 | |||
| Coefficient C | -7.60503e+00 | |||
| Coefficient D | 3.74291e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 367.15 | |||
| Temperature range, max. | 494.15 | |||
| Pvap | 1.32 | kPa | 367.15 | Calculated Property |
| Pvap | 2.52 | kPa | 381.26 | Calculated Property |
| Pvap | 4.58 | kPa | 395.37 | Calculated Property |
| Pvap | 7.93 | kPa | 409.48 | Calculated Property |
| Pvap | 13.20 | kPa | 423.59 | Calculated Property |
| Pvap | 21.16 | kPa | 437.71 | Calculated Property |
| Pvap | 32.83 | kPa | 451.82 | Calculated Property |
| Pvap | 49.46 | kPa | 465.93 | Calculated Property |
| Pvap | 72.56 | kPa | 480.04 | Calculated Property |
| Pvap | 103.94 | kPa | 494.15 | Calculated Property |
| Pvap | [1.24; 101.98] | kPa | [367.00; 493.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50026e+01 | |||
| Coefficient B | -4.41489e+03 | |||
| Coefficient C | -6.83840e+01 | |||
| Reference | von Terres, Gebert, et al., 1955, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 367.00 | |||
| Temperature range, max. | 493.80 | |||
| Pvap | 1.24 | kPa | 367.00 | Calculated Property |
| Pvap | 2.42 | kPa | 381.09 | Calculated Property |
| Pvap | 4.45 | kPa | 395.18 | Calculated Property |
| Pvap | 7.78 | kPa | 409.27 | Calculated Property |
| Pvap | 13.00 | kPa | 423.36 | Calculated Property |
| Pvap | 20.91 | kPa | 437.44 | Calculated Property |
| Pvap | 32.46 | kPa | 451.53 | Calculated Property |
| Pvap | 48.84 | kPa | 465.62 | Calculated Property |
| Pvap | 71.47 | kPa | 479.71 | Calculated Property |
| Pvap | 101.98 | kPa | 493.80 | Calculated Property |
| Pvap | [1.24; 101.98] | kPa | [367.00; 493.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50026e+01 | |||
| Coefficient B | -4.41489e+03 | |||
| Coefficient C | -6.83840e+01 | |||
| Reference | von Terres, Gebert, et al., 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 367.00 | |||
| Temperature range, max. | 493.80 | |||
| Pvap | 1.24 | kPa | 367.00 | Calculated Property |
| Pvap | 2.42 | kPa | 381.09 | Calculated Property |
| Pvap | 4.45 | kPa | 395.18 | Calculated Property |
| Pvap | 7.78 | kPa | 409.27 | Calculated Property |
| Pvap | 13.00 | kPa | 423.36 | Calculated Property |
| Pvap | 20.91 | kPa | 437.44 | Calculated Property |
| Pvap | 32.46 | kPa | 451.53 | Calculated Property |
| Pvap | 48.84 | kPa | 465.62 | Calculated Property |
| Pvap | 71.47 | kPa | 479.71 | Calculated Property |
| Pvap | 101.98 | kPa | 493.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,4,6-trimethyl-.
Mixtures
- Choline chloride + Phenol, 2,4,6-trimethyl-
- Carbon dioxide + Phenol, 2,4,6-trimethyl-
- p-Hydroxybiphenyl + Carbon dioxide + Phenol, 2,4,6-trimethyl-
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
- Crippen Method
- Liquid pharmaceuticals formulation by eutectic formation
- Thermochemistry of Li, Na, K, Rb and Cs alkylated phenoxides
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- Solubilities of Substituted Phenols in Supercritical Carbon Dioxide
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.