- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5335 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| 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 | 3300.16 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| 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 | 730.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [365.15; 373.20] | K |
|
| Tfus | 371.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| 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 |
| Vc | 0.480 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
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Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Cp,gas | [175.79; 440.60] | 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 | -7.35000e+01 | |||
| Coefficient B | 1.15536e+00 | |||
| Coefficient C | -9.79560e-04 | |||
| Coefficient D | 3.38300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 227.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 364.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 386.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 405.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 423.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 440.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015427; 0.0000799] | Pa×s | [371.77; 511.00] |
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 | -1.73379e+01 | |||
| Coefficient B | 4.03878e+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. | 371.77 | |||
| Temperature range, max. | 511.00 | |||
| η | 0.0015427 | Pa×s | 371.77 | Calculated Property |
| η | 0.0009995 | Pa×s | 387.24 | Calculated Property |
| η | 0.0006696 | Pa×s | 402.71 | Calculated Property |
| η | 0.0004620 | Pa×s | 418.18 | Calculated Property |
| η | 0.0003274 | Pa×s | 433.65 | Calculated Property |
| η | 0.0002375 | Pa×s | 449.12 | Calculated Property |
| η | 0.0001761 | Pa×s | 464.59 | Calculated Property |
| η | 0.0001330 | Pa×s | 480.06 | Calculated Property |
| η | 0.0001023 | Pa×s | 495.53 | Calculated Property |
| η | 0.0000799 | Pa×s | 511.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.51; 202.65] | kPa | [371.95; 542.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50423e+02 | |||
| Coefficient B | -1.41269e+04 | |||
| Coefficient C | -1.92734e+01 | |||
| Coefficient D | 7.60351e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| 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 |
| Pvap | [33.07; 133.49] | kPa | [471.27; 524.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40878e+01 | |||
| Coefficient B | -3.73488e+03 | |||
| Coefficient C | -1.18559e+02 | |||
| Reference | Handley, Harrop, et al., 1964, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 471.27 | |||
| Temperature range, max. | 524.80 | |||
| Pvap | 33.07 | kPa | 471.27 | Calculated Property |
| Pvap | 39.42 | kPa | 477.22 | Calculated Property |
| Pvap | 46.72 | kPa | 483.17 | Calculated Property |
| Pvap | 55.07 | kPa | 489.11 | Calculated Property |
| Pvap | 64.58 | kPa | 495.06 | Calculated Property |
| Pvap | 75.35 | kPa | 501.01 | Calculated Property |
| Pvap | 87.50 | kPa | 506.96 | Calculated Property |
| Pvap | 101.16 | kPa | 512.90 | Calculated Property |
| Pvap | 116.45 | kPa | 518.85 | Calculated Property |
| Pvap | 133.49 | kPa | 524.80 | Calculated Property |
| Pvap | [33.07; 133.49] | kPa | [471.27; 524.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40878e+01 | |||
| Coefficient B | -3.73488e+03 | |||
| Coefficient C | -1.18559e+02 | |||
| Reference | Handley, Harrop, et al., 1964 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 471.27 | |||
| Temperature range, max. | 524.80 | |||
| Pvap | 33.07 | kPa | 471.27 | Calculated Property |
| Pvap | 39.42 | kPa | 477.22 | Calculated Property |
| Pvap | 46.72 | kPa | 483.17 | Calculated Property |
| Pvap | 55.07 | kPa | 489.11 | Calculated Property |
| Pvap | 64.58 | kPa | 495.06 | Calculated Property |
| Pvap | 75.35 | kPa | 501.01 | Calculated Property |
| Pvap | 87.50 | kPa | 506.96 | Calculated Property |
| Pvap | 101.16 | kPa | 512.90 | Calculated Property |
| Pvap | 116.45 | kPa | 518.85 | Calculated Property |
| Pvap | 133.49 | kPa | 524.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 4-(1,1-dimethylethyl)-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- 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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