- InChI
- InChI=1S/C9H12O/c1-6-4-5-9(10)8(3)7(6)2/h4-5,10H,1-3H3
- InChI Key
- XRUGBBIQLIVCSI-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- Cc1ccc(O)c(C)c1C
- Molecular Weight1
- 136.19
- CAS
- 526-85-2
- Other Names
-
- 2,3,4-trimethylphenol
- 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).
- 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).
- 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 | 0.5222 | Relay (1.0) Calculated Property | |
| ΔfG° | -36.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -181.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.81 | 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 |
| Tboil | [509.00; 510.00] | K |
|
| Tboil | 509.00 ± 3.00 | K | NIST |
| Tboil | 509.00 ± 3.00 | K | NIST |
| Tboil | 510.00 ± 3.00 | K | NIST |
| Tc | 740.15 | K | Relay (1.0) Calculated Property |
| Tfus | [354.00; 354.20] | K |
|
| Tfus | 354.20 ± 3.00 | K | NIST |
| Tfus | 354.00 ± 3.00 | K | NIST |
| Tfus | 354.00 ± 2.00 | K | NIST |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
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 | [0.0017591; 0.0000656] | Pa×s | [354.07; 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. | 354.07 | |||
| Temperature range, max. | 523.20 | |||
| η | 0.0017591 | Pa×s | 354.07 | Calculated Property |
| η | 0.0010535 | Pa×s | 372.86 | Calculated Property |
| η | 0.0006627 | Pa×s | 391.65 | Calculated Property |
| η | 0.0004350 | Pa×s | 410.45 | Calculated Property |
| η | 0.0002962 | Pa×s | 429.24 | Calculated Property |
| η | 0.0002083 | Pa×s | 448.03 | Calculated Property |
| η | 0.0001507 | Pa×s | 466.83 | Calculated Property |
| η | 0.0001118 | Pa×s | 485.62 | Calculated Property |
| η | 0.0000848 | Pa×s | 504.41 | Calculated Property |
| η | 0.0000656 | Pa×s | 523.20 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.20; 202.64] | kPa | [354.15; 539.36] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54478e+01 | |||
| Coefficient B | -4.62610e+03 | |||
| Coefficient C | -8.29720e+01 | |||
| Temperature range, min. | 354.15 | |||
| Temperature range, max. | 539.36 | |||
| Pvap | 0.20 | kPa | 354.15 | Calculated Property |
| Pvap | 0.66 | kPa | 374.73 | Calculated Property |
| Pvap | 1.89 | kPa | 395.31 | Calculated Property |
| Pvap | 4.72 | kPa | 415.89 | Calculated Property |
| Pvap | 10.60 | kPa | 436.47 | Calculated Property |
| Pvap | 21.78 | kPa | 457.04 | Calculated Property |
| Pvap | 41.50 | kPa | 477.62 | Calculated Property |
| Pvap | 74.20 | kPa | 498.20 | Calculated Property |
| Pvap | 125.56 | kPa | 518.78 | Calculated Property |
| Pvap | 202.64 | kPa | 539.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,3,4-trimethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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