- InChI
- InChI=1S/C16H26O/c1-11-9-12(15(2,3)4)14(17-8)13(10-11)16(5,6)7/h9-10H,1-8H3
- InChI Key
- TVWAVADIILZVIY-UHFFFAOYSA-N
- Formula
- C16H26O
- SMILES
-
COc1c(C(C)(C)C)cc(C)cc1C(C)(C)
C - Molecular Weight1
- 234.38
- CAS
- 1518-53-2
- Other Names
-
- 2,6-bis-(tertiobutyl)-4-methyl anisole
- 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).
- Inp : Non-polar retention indices.
- 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 | -280.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.72 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.599 | Crippen Calculated Property | |
| McVol | 218.410 | ml/mol | McGowan Calculated Property |
| Inp | [1496.00; 1496.00] |
|
|
| Inp | 1496.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Tboil | 541.51 | K | Relay (1.0) Calculated Property |
| Tfus | 302.64 | 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 | [307.78; 738.57] | 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 | -2.61100e+01 | |||
| Coefficient B | 1.45496e+00 | |||
| Coefficient C | -9.09280e-04 | |||
| Coefficient D | 2.19000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 307.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 384.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 452.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 512.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 564.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 610.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 649.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 683.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 713.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 738.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012854; 0.0001126] | Pa×s | [361.13; 584.75] |
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 | -1.30250e+01 | |||
| Coefficient B | 2.29981e+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. | 361.13 | |||
| Temperature range, max. | 584.75 | |||
| η | 0.0012854 | Pa×s | 361.13 | Calculated Property |
| η | 0.0008531 | Pa×s | 385.98 | Calculated Property |
| η | 0.0005950 | Pa×s | 410.82 | Calculated Property |
| η | 0.0004324 | Pa×s | 435.67 | Calculated Property |
| η | 0.0003252 | Pa×s | 460.52 | Calculated Property |
| η | 0.0002518 | Pa×s | 485.36 | Calculated Property |
| η | 0.0001999 | Pa×s | 510.21 | Calculated Property |
| η | 0.0001622 | Pa×s | 535.05 | Calculated Property |
| η | 0.0001340 | Pa×s | 559.90 | Calculated Property |
| η | 0.0001126 | Pa×s | 584.75 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3-bis(1,1-dimethylethyl)-2-methoxy-5-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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