- InChI
- InChI=1S/C13H20O/c1-9(2)10-7-6-8-11(12(10)14)13(3,4)5/h6-9,14H,1-5H3
- InChI Key
- LBLLGKZRDSWOJS-UHFFFAOYSA-N
- Formula
- C13H20O
- SMILES
- CC(C)c1cccc(C(C)(C)C)c1O
- Molecular Weight1
- 192.30
- CAS
- 22791-95-3
- Other Names
-
- 2-tert-Butyl-6-isopropylphenol
- 2-Isopropyl-6-tert-butylphenol
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-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 |
|---|---|---|---|
| ΔcH°liquid | -7644.00 | kJ/mol | NIST |
| ΔfH°gas | -241.00 | kJ/mol | NIST |
| ΔfH°liquid | -330.00 | kJ/mol | NIST |
| ΔfusH° | 17.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [89.00; 90.17] | kJ/mol |
|
| ΔvapH° | 90.17 | kJ/mol | NIST |
| ΔvapH° | 89.00 | kJ/mol | NIST |
| IE | 7.90 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.813 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2566.29 | kPa | Joback Calculated Property |
| Inp | [1382.70; 1382.70] |
|
|
| Inp | 1382.70 | NIST | |
| Inp | 1382.70 | NIST | |
| Tboil | 518.76 | K | Relay (1.0) Calculated Property |
| Tc | 749.35 | K | Relay (1.0) Calculated Property |
| Tfus | 305.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.625 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [241.67; 592.87] | 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 | -6.36100e+01 | |||
| Coefficient B | 1.38680e+00 | |||
| Coefficient C | -1.07892e-03 | |||
| Coefficient D | 3.48600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 241.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 307.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 363.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 412.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 453.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 488.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 519.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 546.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 570.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 592.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019883; 0.0000327] | Pa×s | [374.35; 582.07] |
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 | -1.77279e+01 | |||
| Coefficient B | 4.30782e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 374.35 | |||
| Temperature range, max. | 582.07 | |||
| η | 0.0019883 | Pa×s | 374.35 | Calculated Property |
| η | 0.0010192 | Pa×s | 397.43 | Calculated Property |
| η | 0.0005622 | Pa×s | 420.51 | Calculated Property |
| η | 0.0003299 | Pa×s | 443.59 | Calculated Property |
| η | 0.0002041 | Pa×s | 466.67 | Calculated Property |
| η | 0.0001321 | Pa×s | 489.75 | Calculated Property |
| η | 0.0000889 | Pa×s | 512.83 | Calculated Property |
| η | 0.0000619 | Pa×s | 535.91 | Calculated Property |
| η | 0.0000444 | Pa×s | 558.99 | Calculated Property |
| η | 0.0000327 | Pa×s | 582.07 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-(1,1-Dimethylethyl)-6-(1-methylethyl)phenol.
Sources
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