- InChI
- InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
- InChI Key
- SNKLPZOJLXDZCW-UHFFFAOYSA-N
- Formula
- C11H16O
- SMILES
- Cc1cc(C(C)(C)C)ccc1O
- Molecular Weight1
- 164.24
- CAS
- 98-27-1
- Other Names
-
- 2-Methyl-4-tert-butylphenol
- 4-tert-Butyl-2-Methylphenol
- 4-tert-Butyl-o-Cresol
- Phenol, 4-tert-butyl-2-methyl-
- o-Cresol, 4-tert-butyl-
- p-tert-Butyl-o-cresol
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 |
|---|---|---|---|
| ω | 0.5255 | Relay (1.0) Calculated Property | |
| ΔfG° | -7.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -227.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.10 ± 0.60 | kJ/mol | NIST |
| IE | 7.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.998 | Crippen Calculated Property | |
| McVol | 147.960 | ml/mol | McGowan Calculated Property |
| Pc | 3121.00 | kPa | Joback Calculated Property |
| Inp | 1333.60 | NIST | |
| Tboil | 513.01 | K | Relay (1.0) Calculated Property |
| Tc | 735.86 | K | Relay (1.0) Calculated Property |
| Tfus | 300.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.514 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [46.70; 75.70] | kJ/mol | [286.00; 439.50] | 
|
| ΔvapH | 75.70 | kJ/mol | 286.00 | NIST |
| ΔvapH | 71.30 ± 0.60 | kJ/mol | 312.00 | NIST |
| ΔvapH | 61.50 | kJ/mol | 433.50 | NIST |
| ΔvapH | 55.70 | kJ/mol | 439.50 | NIST |
| ΔvapH | 53.90 | kJ/mol | 439.50 | NIST |
| ΔvapH | 53.20 | kJ/mol | 439.50 | NIST |
| ΔvapH | 50.90 | kJ/mol | 439.50 | NIST |
| ΔvapH | 46.70 | kJ/mol | 439.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [199.56; 489.15] | 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 | -6.01100e+01 | |||
| Coefficient B | 1.19088e+00 | |||
| Coefficient C | -9.66920e-04 | |||
| Coefficient D | 3.25300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 199.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 254.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 301.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 341.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 375.10 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 403.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 428.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 450.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 470.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 489.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0228812; 0.0000467] | Pa×s | [300.65; 552.99] |
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 | -1.73536e+01 | |||
| Coefficient B | 4.08168e+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. | 300.65 | |||
| Temperature range, max. | 552.99 | |||
| η | 0.0228812 | Pa×s | 300.65 | Calculated Property |
| η | 0.0071867 | Pa×s | 328.69 | Calculated Property |
| η | 0.0027079 | Pa×s | 356.73 | Calculated Property |
| η | 0.0011763 | Pa×s | 384.76 | Calculated Property |
| η | 0.0005723 | Pa×s | 412.80 | Calculated Property |
| η | 0.0003051 | Pa×s | 440.84 | Calculated Property |
| η | 0.0001754 | Pa×s | 468.88 | Calculated Property |
| η | 0.0001073 | Pa×s | 496.92 | Calculated Property |
| η | 0.0000692 | Pa×s | 524.95 | Calculated Property |
| η | 0.0000467 | Pa×s | 552.99 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [388.12; 555.17] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44886e+01 | |||
| Coefficient B | -4.33342e+03 | |||
| Coefficient C | -8.29720e+01 | |||
| Temperature range, min. | 388.12 | |||
| Temperature range, max. | 555.17 | |||
| Pvap | 1.33 | kPa | 388.12 | Calculated Property |
| Pvap | 3.01 | kPa | 406.68 | Calculated Property |
| Pvap | 6.22 | kPa | 425.24 | Calculated Property |
| Pvap | 11.93 | kPa | 443.80 | Calculated Property |
| Pvap | 21.47 | kPa | 462.36 | Calculated Property |
| Pvap | 36.58 | kPa | 480.93 | Calculated Property |
| Pvap | 59.42 | kPa | 499.49 | Calculated Property |
| Pvap | 92.62 | kPa | 518.05 | Calculated Property |
| Pvap | 139.21 | kPa | 536.61 | Calculated Property |
| Pvap | 202.65 | kPa | 555.17 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 4-(1,1-dimethylethyl)-2-methyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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