- InChI
- InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
- InChI Key
- QHPQWRBYOIRBIT-UHFFFAOYSA-N
- Formula
- C10H14O
- SMILES
- CC(C)(C)c1ccc(O)cc1
- Molecular Weight1
- 150.22
- CAS
- 98-54-4
- Other Names
-
- 1-Hydroxy-4-tert-butylbenzene
- 4-(1,1-dimethylethyl)phenol
- 4-t-Butylphenol
- 4-tert-butylphenol
- Butylphen
- NSC 3697
- PTBP
- Phenol, 4-tert-butyl-
- p-t-Butylphenol
- p-terc.Butylfenol
- p-tert-butylphenol
- phenol, p-tert-butyl-
- ω : Acentric Factor.
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.5123 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-5669.00; -5625.80] | kJ/mol |
|
| ΔcH°solid | -5625.80 ± 1.20 | kJ/mol | NIST |
| ΔcH°solid | -5669.00 | kJ/mol | NIST |
| ΔfH°gas | [-214.80; -174.30] | kJ/mol |
|
| ΔfH°gas | -186.20 | kJ/mol | NIST |
| ΔfH°gas | -214.80 | kJ/mol | NIST |
| ΔfH°gas | -174.30 | kJ/mol | NIST |
| ΔfH°solid | [-310.50; -270.00] | kJ/mol |
|
| ΔfH°solid | -310.50 ± 1.20 | kJ/mol | NIST |
| ΔfH°solid | -270.00 | kJ/mol | NIST |
| ΔfusH° | 14.07 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [85.90; 95.70] | kJ/mol |
|
| ΔsubH° | 89.40 ± 2.50 | kJ/mol | NIST |
| ΔsubH° | 85.90 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 93.43 | kJ/mol | NIST |
| ΔsubH° | 95.70 | kJ/mol | NIST |
| ΔvapH° | 67.90 ± 1.00 | kJ/mol | NIST |
| IE | [7.80; 8.16] | eV |
|
| IE | 7.80 | eV | NIST |
| IE | 8.16 | eV | NIST |
| log10WS | [-2.41; -2.41] |
|
|
| log10WS | -2.41 | Aq. Solubility Prediction | |
| log10WS | -2.41 | Estimated Solubility | |
| logPoct/wat | 2.690 | Crippen Calculated Property | |
| McVol | 133.870 | ml/mol | McGowan Calculated Property |
| Pc | 3547.31 | kPa | Joback Calculated Property |
| Inp | [1256.00; 1297.80] |
|
|
| Inp | 1274.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1294.70 | NIST | |
| Inp | 1295.60 | NIST | |
| Inp | 1297.80 | NIST | |
| Inp | 1297.00 | NIST | |
| Inp | 1292.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | 1265.00 | NIST | |
| Inp | 1261.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Tboil | [490.65; 512.88] | K |
|
| Tboil | 510.20 | K | NIST |
| Tboil | 512.70 | K | NIST |
| Tboil | 510.65 ± 4.00 | K | NIST |
| Tboil | 505.15 ± 4.00 | K | NIST |
| Tboil | Outlier 490.65 ± 10.00 | K | NIST |
| Tboil | 512.88 ± 0.50 | K | NIST |
| Tboil | 507.65 ± 2.50 | K | NIST |
| Tboil | 507.65 ± 2.50 | K | NIST |
| Tboil | 509.00 ± 6.00 | K | NIST |
| Tboil | 509.65 ± 3.00 | K | NIST |
| Tboil | 503.15 ± 2.00 | K | NIST |
| Tc | 729.89 | K | Relay (1.0) Calculated Property |
| Tfus | [365.15; 373.20] | K |
|
| Tfus | 372.03 | K | Aq. Solubility Prediction |
| Tfus | 373.00 ± 1.00 | K | NIST |
| Tfus | 370.15 ± 3.00 | K | NIST |
| Tfus | 370.15 ± 3.00 | K | NIST |
| Tfus | 370.00 ± 3.00 | K | NIST |
| Tfus | 371.00 ± 3.00 | K | NIST |
| Tfus | 372.65 ± 2.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 373.20 ± 1.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | Outlier 365.15 ± 6.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 371.40 ± 3.00 | K | NIST |
| Tfus | 372.90 ± 2.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 372.35 ± 1.00 | K | NIST |
| Tfus | 370.65 ± 3.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 371.56 ± 0.30 | K | NIST |
| Tfus | 372.65 ± 2.00 | K | NIST |
| Tfus | 372.65 ± 0.80 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 371.00 ± 5.00 | K | NIST |
| Tfus | 372.70 ± 3.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 373.15 ± 0.00 | K | NIST |
| Tfus | 372.15 ± 2.00 | K | NIST |
| Tfus | 371.15 ± 2.00 | K | NIST |
| Tfus | 371.00 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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 |
|---|---|---|---|---|
| Cp,gas | [314.96; 388.58] | J/mol×K | [532.27; 765.16] |
|
| Cp,gas | 314.96 | J/mol×K | 532.27 | Joback Calculated Property |
| Cp,gas | 329.85 | J/mol×K | 571.08 | Joback Calculated Property |
| Cp,gas | 343.53 | J/mol×K | 609.90 | Joback Calculated Property |
| Cp,gas | 356.13 | J/mol×K | 648.71 | Joback Calculated Property |
| Cp,gas | 367.75 | J/mol×K | 687.53 | Joback Calculated Property |
| Cp,gas | 378.53 | J/mol×K | 726.34 | Joback Calculated Property |
| Cp,gas | 388.58 | J/mol×K | 765.16 | Joback Calculated Property |
| η | [0.0000583; 0.0038345] | Pa×s | [343.02; 532.27] |
|
| η | 0.0038345 | Pa×s | 343.02 | Joback Calculated Property |
| η | 0.0014227 | Pa×s | 374.56 | Joback Calculated Property |
| η | 0.0006157 | Pa×s | 406.10 | Joback Calculated Property |
| η | 0.0003007 | Pa×s | 437.64 | Joback Calculated Property |
| η | 0.0001617 | Pa×s | 469.19 | Joback Calculated Property |
| η | 0.0000940 | Pa×s | 500.73 | Joback Calculated Property |
| η | 0.0000583 | Pa×s | 532.27 | Joback Calculated Property |
| ΔfusH | [14.52; 14.52] | kJ/mol | [373.20; 373.20] |
|
| ΔfusH | 14.52 | kJ/mol | 373.20 | NIST |
| ΔfusH | 14.52 | kJ/mol | 373.20 | NIST |
| ΔsubH | [84.30; 85.00] | kJ/mol | [292.00; 313.50] |
|
| ΔsubH | 84.30 | kJ/mol | 292.00 | NIST |
| ΔsubH | 85.00 ± 0.50 | kJ/mol | 313.50 | NIST |
| ΔvapH | [49.90; 59.60] | kJ/mol | [434.50; 498.00] |
|
| ΔvapH | 59.60 | kJ/mol | 434.50 | NIST |
| ΔvapH | 57.60 | kJ/mol | 434.50 | NIST |
| ΔvapH | 56.60 | kJ/mol | 434.50 | NIST |
| ΔvapH | 54.40 | kJ/mol | 434.50 | NIST |
| ΔvapH | 49.90 | kJ/mol | 434.50 | NIST |
| ΔvapH | 54.30 | kJ/mol | 498.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.51; 202.65] | kPa | [371.95; 542.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54499e+01 | |||
| Coefficient B | -4.64835e+03 | |||
| Coefficient C | -8.37310e+01 | |||
| Temperature range, min. | 371.95 | |||
| Temperature range, max. | 542.22 | |||
| Pvap | 0.51 | kPa | 371.95 | Calculated Property |
| Pvap | 1.37 | kPa | 390.87 | Calculated Property |
| Pvap | 3.30 | kPa | 409.79 | Calculated Property |
| Pvap | 7.21 | kPa | 428.71 | Calculated Property |
| Pvap | 14.53 | kPa | 447.63 | Calculated Property |
| Pvap | 27.31 | kPa | 466.54 | Calculated Property |
| Pvap | 48.38 | kPa | 485.46 | Calculated Property |
| Pvap | 81.41 | kPa | 504.38 | Calculated Property |
| Pvap | 130.99 | kPa | 523.30 | Calculated Property |
| Pvap | 202.65 | kPa | 542.22 | Calculated Property |
| Pvap | [0.55; 3283.38] | kPa | [371.56; 734.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.50423e+02 | |||
| Coefficient B | -1.41269e+04 | |||
| Coefficient C | -1.92734e+01 | |||
| Coefficient D | 7.60351e-06 | |||
| Temperature range, min. | 371.56 | |||
| Temperature range, max. | 734.00 | |||
| Pvap | 0.55 | kPa | 371.56 | Calculated Property |
| Pvap | 3.94 | kPa | 411.83 | Calculated Property |
| Pvap | 18.06 | kPa | 452.10 | Calculated Property |
| Pvap | 59.97 | kPa | 492.37 | Calculated Property |
| Pvap | 157.87 | kPa | 532.64 | Calculated Property |
| Pvap | 350.68 | kPa | 572.92 | Calculated Property |
| Pvap | 687.59 | kPa | 613.19 | Calculated Property |
| Pvap | 1230.15 | kPa | 653.46 | Calculated Property |
| Pvap | 2058.55 | kPa | 693.73 | Calculated Property |
| Pvap | 3283.38 | kPa | 734.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 4-(1,1-dimethylethyl)-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- Solubilities of Substituted Phenols in Supercritical Carbon Dioxide
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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