- InChI
- InChI=1S/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h6-8H,1-5H3
- InChI Key
- NFDFEFJTYRAHEM-UHFFFAOYSA-N
- Formula
- C12H18O
- SMILES
- COc1cc(C)ccc1C(C)(C)C
- Molecular Weight1
- 178.27
- CAS
- 88-40-4
- Other Names
-
- Anisole, 2-tert-butyl-5-methyl-
- 1-tert-Butyl-2-Methoxy-4-methylbenzene
- 2-tert-Butyl-5-Methylanisole
- 6-tert-Butyl-3-Methylanisole
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical 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 | -207.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.83 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.301 | Crippen Calculated Property | |
| McVol | 162.050 | ml/mol | McGowan Calculated Property |
| Tboil | 503.94 | K | Relay (1.0) Calculated Property |
| Tc | 708.80 | K | Relay (1.0) Calculated Property |
| Tfus | 259.25 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 368.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [221.84; 533.78] | 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 | -1.23000e+01 | |||
| Coefficient B | 1.00860e+00 | |||
| Coefficient C | -5.86920e-04 | |||
| Coefficient D | 1.24400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 221.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 276.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 325.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 368.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 406.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 440.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 469.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 494.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 515.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 533.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018283; 0.0001622] | Pa×s | [301.11; 519.77] |
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 | -1.20627e+01 | |||
| Coefficient B | 1.73389e+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. | 301.11 | |||
| Temperature range, max. | 519.77 | |||
| η | 0.0018283 | Pa×s | 301.11 | Calculated Property |
| η | 0.0011894 | Pa×s | 325.41 | Calculated Property |
| η | 0.0008214 | Pa×s | 349.70 | Calculated Property |
| η | 0.0005952 | Pa×s | 374.00 | Calculated Property |
| η | 0.0004486 | Pa×s | 398.29 | Calculated Property |
| η | 0.0003493 | Pa×s | 422.59 | Calculated Property |
| η | 0.0002794 | Pa×s | 446.88 | Calculated Property |
| η | 0.0002288 | Pa×s | 471.18 | Calculated Property |
| η | 0.0001910 | Pa×s | 495.47 | Calculated Property |
| η | 0.0001622 | Pa×s | 519.77 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-.
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
- NIST Webbook
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