- InChI
- InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
- InChI Key
- CYEKUDPFXBLGHH-UHFFFAOYSA-N
- Formula
- C10H14O
- SMILES
- CC(C)(C)c1cccc(O)c1
- Molecular Weight1
- 150.22
- CAS
- 585-34-2
- Other Names
-
- 3-t-Butylphenol
- 3-tert-Butylphenol
- Phenol, 3-(1,1-dimethylethyl)-
- Phenol, 3-tert-butyl-
- m-tert-Butylphenol
- 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).
- 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).
- 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 | 0.5051 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5661.00 | kJ/mol | NIST |
| ΔfG° | -6.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-185.20; -184.00] | kJ/mol |
|
| ΔfH°gas | -185.20 | kJ/mol | NIST |
| ΔfH°gas | -184.00 | kJ/mol | NIST |
| ΔfH°solid | -280.00 | kJ/mol | NIST |
| ΔfusH° | 14.07 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [86.00; 96.00] | kJ/mol |
|
| ΔsubH° | 88.90 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 86.00 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 92.05 | kJ/mol | NIST |
| ΔsubH° | 96.00 | kJ/mol | NIST |
| ΔvapH° | 71.30 ± 0.80 | kJ/mol | NIST |
| IE | 8.40 | eV | NIST |
| log10WS | -2.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.690 | Crippen Calculated Property | |
| McVol | 133.870 | ml/mol | McGowan Calculated Property |
| Pc | 3547.31 | kPa | Joback Calculated Property |
| Inp | [1267.00; 1296.70] |
|
|
| Inp | 1294.70 | NIST | |
| Inp | 1294.80 | NIST | |
| Inp | 1296.70 | NIST | |
| Inp | 1267.00 | NIST | |
| Inp | 1267.00 | NIST | |
| Inp | 1294.70 | NIST | |
| Tboil | 509.41 | K | Relay (1.0) Calculated Property |
| Tc | 729.31 | K | Relay (1.0) Calculated Property |
| Tfus | 315.45 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.453 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 70.70 | kJ/mol | 282.50 | NIST |
| ΔvapH | [49.90; 69.10] | kJ/mol | [334.00; 457.50] |
|
| ΔvapH | 69.10 ± 0.80 | kJ/mol | 334.00 | NIST |
| ΔvapH | 62.40 | kJ/mol | 457.50 | NIST |
| ΔvapH | 56.60 | kJ/mol | 457.50 | NIST |
| ΔvapH | 54.40 | kJ/mol | 457.50 | NIST |
| ΔvapH | 49.90 | kJ/mol | 457.50 | 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 | [0.0107306; 0.0000554] | Pa×s | [315.45; 535.81] |
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. | 315.45 | |||
| Temperature range, max. | 535.81 | |||
| η | 0.0107306 | Pa×s | 315.45 | Calculated Property |
| η | 0.0042670 | Pa×s | 339.93 | Calculated Property |
| η | 0.0019206 | Pa×s | 364.42 | Calculated Property |
| η | 0.0009559 | Pa×s | 388.90 | Calculated Property |
| η | 0.0005167 | Pa×s | 413.39 | Calculated Property |
| η | 0.0002992 | Pa×s | 437.87 | Calculated Property |
| η | 0.0001836 | Pa×s | 462.36 | Calculated Property |
| η | 0.0001183 | Pa×s | 486.84 | Calculated Property |
| η | 0.0000795 | Pa×s | 511.33 | Calculated Property |
| η | 0.0000554 | Pa×s | 535.81 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [390.52; 542.50] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54501e+01 | |||
| Coefficient B | -4.65055e+03 | |||
| Coefficient C | -8.38060e+01 | |||
| Temperature range, min. | 390.52 | |||
| Temperature range, max. | 542.50 | |||
| Pvap | 1.33 | kPa | 390.52 | Calculated Property |
| Pvap | 2.94 | kPa | 407.41 | Calculated Property |
| Pvap | 6.00 | kPa | 424.29 | Calculated Property |
| Pvap | 11.44 | kPa | 441.18 | Calculated Property |
| Pvap | 20.58 | kPa | 458.07 | Calculated Property |
| Pvap | 35.18 | kPa | 474.95 | Calculated Property |
| Pvap | 57.55 | kPa | 491.84 | Calculated Property |
| Pvap | 90.52 | kPa | 508.73 | Calculated Property |
| Pvap | 137.53 | kPa | 525.61 | Calculated Property |
| Pvap | 202.63 | kPa | 542.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, m-tert-butyl-.
Sources
- 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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