- InChI
- InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
- InChI Key
- ICKWICRCANNIBI-UHFFFAOYSA-N
- Formula
- C14H22O
- SMILES
- CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
- Molecular Weight1
- 206.32
- CAS
- 96-76-4
- Other Names
-
- 1-Hydroxy-2,4-di-tert-butylbenzene
- 2,4-Bis(1,1-dimethylethyl)phenol
- 2,4-Bis(tert-butyl)phenol
- 2,4-bis(1,1'-dimethylethyl)phenol
- 2,4-di(1,1-dimethylethyl)phenol
- 2,4-di-t-Butylphenol
- 2,4-tert-butylphenol
- Antioxidant No. 33
- NSC 174502
- Phenol, 2,4-bis(1,1-dimethylethyl)-
- Phenol, 2,4-di-tert-butyl-
- Prodox 146A-85X
- phenol, 2,4-di-tert-butyl
- prodox 146
- ΔcH°solid : Standard solid 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°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ΔcH°solid | -8255.00 | kJ/mol | NIST |
| ΔfH°gas | -290.00 | kJ/mol | NIST |
| ΔfH°solid | -400.00 | kJ/mol | NIST |
| ΔfusH° | 16.62 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [86.70; 110.00] | kJ/mol |
|
| ΔsubH° | 92.90 ± 2.80 | kJ/mol | NIST |
| ΔsubH° | 86.70 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 107.10 | kJ/mol | NIST |
| ΔsubH° | 110.00 | kJ/mol | NIST |
| ΔvapH° | 72.40 ± 0.50 | kJ/mol | NIST |
| IE | 7.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.987 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 2358.78 | kPa | Joback Calculated Property |
| Inp | [1494.00; 1553.00] |
|
|
| Inp | 1519.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1512.00 | NIST | |
| Inp | 1539.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Inp | 1521.00 | NIST | |
| Inp | 1525.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Inp | 1521.00 | NIST | |
| Inp | 1494.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | Outlier 1553.00 | NIST | |
| Inp | 1502.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1509.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1502.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1509.00 | NIST | |
| I | [2270.00; 2330.00] |
|
|
| I | 2280.00 | NIST | |
| I | 2327.00 | NIST | |
| I | 2327.00 | NIST | |
| I | 2316.00 | NIST | |
| I | 2316.00 | NIST | |
| I | 2317.00 | NIST | |
| I | 2321.00 | NIST | |
| I | 2294.00 | NIST | |
| I | Outlier 2270.00 | NIST | |
| I | 2327.00 | NIST | |
| I | 2318.00 | NIST | |
| I | 2312.00 | NIST | |
| I | 2330.00 | NIST | |
| I | 2330.00 | NIST | |
| I | 2330.00 | NIST | |
| I | 2277.00 | NIST | |
| I | 2315.00 | NIST | |
| I | 2321.00 | NIST | |
| I | 2280.00 | NIST | |
| I | 2317.00 | NIST | |
| Tboil | [536.70; 538.20] | K |
|
| Tboil | 538.20 | K | NIST |
| Tboil | 536.70 | K | NIST |
| Tc | 770.78 | K | Relay (1.0) Calculated Property |
| Tfus | 353.77 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 86.10 ± 0.30 | kJ/mol | 307.50 | NIST |
| ΔvapH | [60.10; 69.20] | kJ/mol | [350.50; 470.00] |
|
| ΔvapH | 69.20 ± 0.50 | kJ/mol | 350.50 | NIST |
| ΔvapH | 60.10 | kJ/mol | 470.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 419.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [261.74; 645.39] | 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 | -8.73100e+01 | |||
| Coefficient B | 1.60172e+00 | |||
| Coefficient C | -1.30192e-03 | |||
| Coefficient D | 4.32900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 261.74 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 335.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 398.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 451.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 496.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 534.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 567.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 595.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 621.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 645.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010791; 0.0000256] | Pa×s | [403.04; 599.24] |
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 | -1.82565e+01 | |||
| Coefficient B | 4.60470e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 403.04 | |||
| Temperature range, max. | 599.24 | |||
| η | 0.0010791 | Pa×s | 403.04 | Calculated Property |
| η | 0.0006004 | Pa×s | 424.84 | Calculated Property |
| η | 0.0003538 | Pa×s | 446.64 | Calculated Property |
| η | 0.0002190 | Pa×s | 468.44 | Calculated Property |
| η | 0.0001414 | Pa×s | 490.24 | Calculated Property |
| η | 0.0000948 | Pa×s | 512.04 | Calculated Property |
| η | 0.0000657 | Pa×s | 533.84 | Calculated Property |
| η | 0.0000468 | Pa×s | 555.64 | Calculated Property |
| η | 0.0000342 | Pa×s | 577.44 | Calculated Property |
| η | 0.0000256 | Pa×s | 599.24 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 99.89] | kPa | [357.70; 533.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.72598e+01 | |||
| Coefficient B | -6.49667e+03 | |||
| Coefficient C | -2.05630e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 357.70 | |||
| Temperature range, max. | 533.90 | |||
| Pvap | 0.13 | kPa | 357.70 | Calculated Property |
| Pvap | 0.39 | kPa | 377.28 | Calculated Property |
| Pvap | 0.99 | kPa | 396.86 | Calculated Property |
| Pvap | 2.34 | kPa | 416.43 | Calculated Property |
| Pvap | 5.06 | kPa | 436.01 | Calculated Property |
| Pvap | 10.23 | kPa | 455.59 | Calculated Property |
| Pvap | 19.47 | kPa | 475.17 | Calculated Property |
| Pvap | 35.13 | kPa | 494.74 | Calculated Property |
| Pvap | 60.47 | kPa | 514.32 | Calculated Property |
| Pvap | 99.89 | kPa | 533.90 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Di-tert-butylphenol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- Joback Method
- McGowan Method
- NIST Webbook
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