- InChI
- InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
- InChI Key
- QQOMQLYQAXGHSU-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- Cc1ccc(C)c(O)c1C
- Molecular Weight1
- 136.19
- CAS
- 2416-94-6
- Other Names
-
- 1-Hydroxy-2,3,6-trimethylbenzene
- 2,3,6-Trimethylphenol
- Cp,gas : Ideal gas 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -36.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -192.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.11 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 86.70 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 52.24 | kJ/mol | Joback Calculated Property |
| log10WS | -2.45 | Crippen Calculated Property | |
| logPoct/wat | 2.317 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3754.57 | kPa | Joback Calculated Property |
| Inp | [1198.00; 1245.70] |
|
|
| Inp | 1239.30 | NIST | |
| Inp | 1241.90 | NIST | |
| Inp | 1245.70 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1201.00 | NIST | |
| I | [2028.00; 2039.00] |
|
|
| I | 2028.00 | NIST | |
| I | 2031.00 | NIST | |
| I | 2039.00 | NIST | |
| Tboil | 522.58 | K | Joback Calculated Property |
| Tc | 747.15 | K | Joback Calculated Property |
| Tfus | [335.00; 354.65] | K |
|
| Tfus | 354.65 ± 0.40 | K | NIST |
| Tfus | 335.00 ± 2.00 | K | NIST |
| Tfus | 335.15 ± 2.00 | K | NIST |
| Tfus | 335.45 ± 1.00 | K | NIST |
| Vc | 0.398 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [266.77; 329.50] | J/mol×K | [522.58; 747.15] |
|
| Cp,gas | 266.77 | J/mol×K | 522.58 | Joback Calculated Property |
| Cp,gas | 278.94 | J/mol×K | 560.01 | Joback Calculated Property |
| Cp,gas | 290.34 | J/mol×K | 597.44 | Joback Calculated Property |
| Cp,gas | 301.03 | J/mol×K | 634.86 | Joback Calculated Property |
| Cp,gas | 311.07 | J/mol×K | 672.29 | Joback Calculated Property |
| Cp,gas | 320.54 | J/mol×K | 709.72 | Joback Calculated Property |
| Cp,gas | 329.50 | J/mol×K | 747.15 | Joback Calculated Property |
| η | [0.0000662; 0.0017439] | Pa×s | [354.37; 522.58] |
|
| η | 0.0017439 | Pa×s | 354.37 | Joback Calculated Property |
| η | 0.0008278 | Pa×s | 382.40 | Joback Calculated Property |
| η | 0.0004351 | Pa×s | 410.44 | Joback Calculated Property |
| η | 0.0002482 | Pa×s | 438.47 | Joback Calculated Property |
| η | 0.0001515 | Pa×s | 466.51 | Joback Calculated Property |
| η | 0.0000978 | Pa×s | 494.54 | Joback Calculated Property |
| η | 0.0000662 | Pa×s | 522.58 | Joback Calculated Property |
| ΔfusH | 22.05 | kJ/mol | 331.20 | NIST |
| ΔvapH | 51.10 ± 0.20 | kJ/mol | 431.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [388.00; 521.81] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.67655e+01 | |||
| Coefficient B | -5.02691e+03 | |||
| Coefficient C | -8.29300e+01 | |||
| Temperature range, min. | 388.00 | |||
| Temperature range, max. | 521.81 | |||
| Pvap | 1.33 | kPa | 388.00 | Calculated Property |
| Pvap | 2.87 | kPa | 402.87 | Calculated Property |
| Pvap | 5.76 | kPa | 417.74 | Calculated Property |
| Pvap | 10.91 | kPa | 432.60 | Calculated Property |
| Pvap | 19.61 | kPa | 447.47 | Calculated Property |
| Pvap | 33.66 | kPa | 462.34 | Calculated Property |
| Pvap | 55.47 | kPa | 477.21 | Calculated Property |
| Pvap | 88.16 | kPa | 492.07 | Calculated Property |
| Pvap | 135.63 | kPa | 506.94 | Calculated Property |
| Pvap | 202.66 | kPa | 521.81 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,3,6-trimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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