- InChI
- InChI=1S/C15H24O3/c1-14(2,3)11-7-10(9-18-17)13(16)12(8-11)15(4,5)6/h7-8,16-17H,9H2,1-6H3
- InChI Key
- KXSKHOFQSDTQAV-UHFFFAOYSA-N
- Formula
- C15H24O3
- SMILES
-
CC(C)(C)c1cc(COO)c(O)c(C(C)(C)
C)c1 - Molecular Weight1
- 252.35
- 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 | -412.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.91 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.977 | Crippen Calculated Property | |
| McVol | 216.060 | ml/mol | McGowan Calculated Property |
| Inp | [1744.00; 1744.00] |
|
|
| Inp | 1744.00 | NIST | |
| Inp | 1744.00 | NIST | |
| Tboil | 571.48 | K | Relay (1.0) Calculated Property |
| Tfus | 369.42 | 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 | [313.41; 731.11] | 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 | -4.31290e+01 | |||
| Coefficient B | 1.60802e+00 | |||
| Coefficient C | -1.20868e-03 | |||
| Coefficient D | 3.74900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 313.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 391.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 458.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 515.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 565.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 607.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 644.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 676.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 704.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 731.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0000864; 0.0000034] | Pa×s | [509.88; 684.63] |
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 | -2.20832e+01 | |||
| Coefficient B | 6.48928e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 509.88 | |||
| Temperature range, max. | 684.63 | |||
| η | 0.0000864 | Pa×s | 509.88 | Calculated Property |
| η | 0.0000542 | Pa×s | 529.30 | Calculated Property |
| η | 0.0000351 | Pa×s | 548.71 | Calculated Property |
| η | 0.0000234 | Pa×s | 568.13 | Calculated Property |
| η | 0.0000161 | Pa×s | 587.55 | Calculated Property |
| η | 0.0000113 | Pa×s | 606.97 | Calculated Property |
| η | 0.0000081 | Pa×s | 626.38 | Calculated Property |
| η | 0.0000059 | Pa×s | 645.80 | Calculated Property |
| η | 0.0000044 | Pa×s | 665.22 | Calculated Property |
| η | 0.0000034 | Pa×s | 684.63 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-tert-butyl-6-hydroperoxymethyl-phenol.
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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