- InChI
- InChI=1S/C14H21ClO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
- InChI Key
- CWSNVVXDGQVVDZ-UHFFFAOYSA-N
- Formula
- C14H21ClO
- SMILES
-
CC(C)(C)c1cc(Cl)c(O)c(C(C)(C)C
)c1 - Molecular Weight1
- 240.77
- CAS
- 4166-86-3
- Other Names
-
- Phenol, 4,6-di-tert-butyl-2-chloro-
- 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).
- 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 | -325.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.641 | Crippen Calculated Property | |
| McVol | 202.470 | ml/mol | McGowan Calculated Property |
| Tboil | 513.61 | K | Relay (1.0) Calculated Property |
| Tfus | 339.39 | 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 | [277.69; 650.62] | 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 | -6.01200e+01 | |||
| Coefficient B | 1.54902e+00 | |||
| Coefficient C | -1.25528e-03 | |||
| Coefficient D | 4.17000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 277.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 349.24 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 410.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 461.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 505.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 542.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 574.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 601.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 626.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 650.62 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004546; 0.0000199] | Pa×s | [445.48; 631.68] |
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 | -1.83021e+01 | |||
| Coefficient B | 4.72476e+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. | 445.48 | |||
| Temperature range, max. | 631.68 | |||
| η | 0.0004546 | Pa×s | 445.48 | Calculated Property |
| η | 0.0002839 | Pa×s | 466.17 | Calculated Property |
| η | 0.0001846 | Pa×s | 486.86 | Calculated Property |
| η | 0.0001243 | Pa×s | 507.55 | Calculated Property |
| η | 0.0000863 | Pa×s | 528.24 | Calculated Property |
| η | 0.0000616 | Pa×s | 548.93 | Calculated Property |
| η | 0.0000451 | Pa×s | 569.62 | Calculated Property |
| η | 0.0000337 | Pa×s | 590.31 | Calculated Property |
| η | 0.0000257 | Pa×s | 611.00 | Calculated Property |
| η | 0.0000199 | Pa×s | 631.68 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Ditert-butyl-6-chlorophenol.
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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