- InChI
- InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
- InChI Key
- FDQQNNZKEJIHMS-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- Cc1cc(O)cc(C)c1C
- Molecular Weight1
- 136.19
- CAS
- 527-54-8
- Other Names
-
- 1-Hydroxy-3,4,5-trimethylbenzene
- 3,4,5-Hemimellitenol
- 3,4,5-Trimethylphenol
- 5-Hydroxy-1,2,3-trimethylbenzene
- ω : Acentric Factor.
- 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).
- 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.
- Ip : 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 |
|---|---|---|---|
| ω | 0.5472 | Relay (1.0) Calculated Property | |
| ΔfG° | -36.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -177.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.86 | Relay (1.0) 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 | [215.23; 1346.00] |
|
|
| Inp | 1331.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1346.00 | NIST | |
| Inp | 215.23 | NIST | |
| Inp | 225.40 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 215.23 | NIST | |
| Ip | [2303.00; 2303.00] |
|
|
| Ip | 2303.00 | NIST | |
| Ip | 2303.00 | NIST | |
| Tboil | [521.15; 525.05] | K |
|
| Tboil | 521.70 | K | NIST |
| Tboil | 521.65 ± 3.00 | K | NIST |
| Tboil | 521.65 ± 3.00 | K | NIST |
| Tboil | 524.75 ± 3.00 | K | NIST |
| Tboil | 525.05 ± 3.00 | K | NIST |
| Tboil | 521.15 ± 3.00 | K | NIST |
| Tboil | 521.65 ± 3.00 | K | NIST |
| Tc | 743.32 | K | Relay (1.0) Calculated Property |
| Tfus | [378.30; 382.60] | K |
|
| Tfus | 379.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 382.60 ± 1.00 | K | NIST |
| Tfus | 382.15 ± 2.00 | K | NIST |
| Tfus | 382.15 ± 2.00 | K | NIST |
| Tfus | 379.15 ± 3.00 | K | NIST |
| Tfus | 379.15 ± 3.00 | K | NIST |
| Tfus | 381.15 ± 2.00 | K | NIST |
| Tfus | 380.65 ± 2.00 | K | NIST |
| Tfus | 378.30 ± 2.00 | K | NIST |
| Tfus | 382.15 ± 2.00 | K | NIST |
| Tfus | 380.15 ± 2.00 | K | NIST |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 61.10 | kJ/mol | 458.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [161.14; 381.46] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.95200e+01 | |||
| Coefficient B | 8.15560e-01 | |||
| Coefficient C | -6.19280e-04 | |||
| Coefficient D | 2.04700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 234.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 264.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 289.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 312.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 331.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 349.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 365.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 381.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008653; 0.0000656] | Pa×s | [380.61; 523.20] |
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. | 380.61 | |||
| Temperature range, max. | 523.20 | |||
| η | 0.0008653 | Pa×s | 380.61 | Calculated Property |
| η | 0.0005929 | Pa×s | 396.46 | Calculated Property |
| η | 0.0004182 | Pa×s | 412.30 | Calculated Property |
| η | 0.0003027 | Pa×s | 428.14 | Calculated Property |
| η | 0.0002242 | Pa×s | 443.99 | Calculated Property |
| η | 0.0001695 | Pa×s | 459.83 | Calculated Property |
| η | 0.0001306 | Pa×s | 475.67 | Calculated Property |
| η | 0.0001023 | Pa×s | 491.52 | Calculated Property |
| η | 0.0000814 | Pa×s | 507.36 | Calculated Property |
| η | 0.0000656 | Pa×s | 523.20 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.51; 202.65] | kPa | [381.15; 554.86] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54590e+01 | |||
| Coefficient B | -4.74673e+03 | |||
| Coefficient C | -8.70860e+01 | |||
| Temperature range, min. | 381.15 | |||
| Temperature range, max. | 554.86 | |||
| Pvap | 0.51 | kPa | 381.15 | Calculated Property |
| Pvap | 1.37 | kPa | 400.45 | Calculated Property |
| Pvap | 3.29 | kPa | 419.75 | Calculated Property |
| Pvap | 7.19 | kPa | 439.05 | Calculated Property |
| Pvap | 14.50 | kPa | 458.35 | Calculated Property |
| Pvap | 27.27 | kPa | 477.66 | Calculated Property |
| Pvap | 48.32 | kPa | 496.96 | Calculated Property |
| Pvap | 81.35 | kPa | 516.26 | Calculated Property |
| Pvap | 130.94 | kPa | 535.56 | Calculated Property |
| Pvap | 202.65 | kPa | 554.86 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3,4,5-trimethyl-.
Sources
- 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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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