- InChI
- InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3
- InChI Key
- GDGFDAKCWRGGHW-UHFFFAOYSA-N
- Formula
- C12H18O
- SMILES
- Cc1cc(O)c(C(C)(C)C)cc1C
- Molecular Weight1
- 178.28
- CAS
- 1445-23-4
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -246.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.81 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.307 | Crippen Calculated Property | |
| McVol | 162.050 | ml/mol | McGowan Calculated Property |
| Tboil | 535.60 | K | Relay (1.0) Calculated Property |
| Tfus | 356.41 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.32; 537.70] | 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 | -4.67200e+01 | |||
| Coefficient B | 1.22640e+00 | |||
| Coefficient C | -9.54280e-04 | |||
| Coefficient D | 3.12300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 223.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 281.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 331.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 374.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 411.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 443.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 470.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 494.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 516.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 537.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010949; 0.0000394] | Pa×s | [390.60; 570.17] |
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 | -1.73767e+01 | |||
| Coefficient B | 4.12458e+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. | 390.60 | |||
| Temperature range, max. | 570.17 | |||
| η | 0.0010949 | Pa×s | 390.60 | Calculated Property |
| η | 0.0006554 | Pa×s | 410.55 | Calculated Property |
| η | 0.0004114 | Pa×s | 430.50 | Calculated Property |
| η | 0.0002692 | Pa×s | 450.46 | Calculated Property |
| η | 0.0001825 | Pa×s | 470.41 | Calculated Property |
| η | 0.0001278 | Pa×s | 490.36 | Calculated Property |
| η | 0.0000920 | Pa×s | 510.31 | Calculated Property |
| η | 0.0000678 | Pa×s | 530.26 | Calculated Property |
| η | 0.0000512 | Pa×s | 550.22 | Calculated Property |
| η | 0.0000394 | Pa×s | 570.17 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [405.32; 564.34] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53068e+01 | |||
| Coefficient B | -4.75163e+03 | |||
| Coefficient C | -8.89490e+01 | |||
| Temperature range, min. | 405.32 | |||
| Temperature range, max. | 564.34 | |||
| Pvap | 1.33 | kPa | 405.32 | Calculated Property |
| Pvap | 2.95 | kPa | 422.99 | Calculated Property |
| Pvap | 6.03 | kPa | 440.66 | Calculated Property |
| Pvap | 11.51 | kPa | 458.33 | Calculated Property |
| Pvap | 20.70 | kPa | 476.00 | Calculated Property |
| Pvap | 35.38 | kPa | 493.66 | Calculated Property |
| Pvap | 57.81 | kPa | 511.33 | Calculated Property |
| Pvap | 90.82 | kPa | 529.00 | Calculated Property |
| Pvap | 137.79 | kPa | 546.67 | Calculated Property |
| Pvap | 202.67 | kPa | 564.34 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-tert-butyl-4,5-dimethylphenol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- The Yaws Handbook of Vapor Pressure
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