- 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-TERT-BUTYLPHENOL
- 4-t-Butylphenol
- BUTYLPHEN
- NSC 3697
- PTBP
- Phenol, 4-(1,1-dimethylethyl)-
- Phenol, 4-tert-butyl-
- p-t-Butylphenol
- p-terc.Butylfenol
- p-tert-Butylphenol
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-5669.00; -5625.80] | kJ/mol |
|
| ΔcH°solid | -5625.80 ± 1.20 | kJ/mol | NIST |
| ΔcH°solid | -5669.00 | kJ/mol | NIST |
| ΔfG° | -6.05 | kJ/mol | Joback Calculated Property |
| 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. Sol... | |
| log10WS | -2.41 | Estimat... | |
| 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 | 532.27 | K | Joback Calculated Property |
| Tc | 765.16 | K | Joback Calculated Property |
| Tfus | 372.03 | K | Aq. Sol... |
| Vc | 0.443 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [314.96; 388.58] | J/mol×K | [532.27; 765.16] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 320 340 360 380 600 700 | ||||
| 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] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 3.50e-3 4.00e-3 350 400 450 500 | ||||
| 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] |
|
|
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 50 52 54 56 58 60 440 460 480 | ||||
| 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 Yaw...
|
| 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 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500 | ||||
| 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 Vap...
|
| 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 | |||
|
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 400 500 600 700 | ||||
| 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, p-tert-butyl-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- 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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