- InChI
- InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
- InChI Key
- CRBJBYGJVIBWIY-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- CC(C)c1ccccc1O
- Molecular Weight1
- 136.19
- CAS
- 88-69-7
- Other Names
-
- 1-Hydroxy-2-isopropylbenzene
- 2-(1-methylethyl)phenol
- 2-isopropylphenol
- Isopropylphenol, ortho
- NSC 5103
- Prodox 131
- o-Cumenol
- o-Isopropylphenol
- o-hydroxycumene
- phenol, 2-isopropyl-
- phenol, o-isopropyl-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid 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°liquid : Liquid phase 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).
- 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.
- Ip : 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 | 0.5013 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5022.90 | kJ/mol | NIST |
| ΔfG° | -19.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-175.30; -161.30] | kJ/mol |
|
| ΔfH°gas | -175.30 ± 2.40 | kJ/mol | NIST |
| ΔfH°gas | -161.30 | kJ/mol | NIST |
| ΔfH°liquid | -230.00 | kJ/mol | NIST |
| ΔfusH° | 15.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [68.70; 73.01] | kJ/mol |
|
| ΔvapH° | 73.01 | kJ/mol | NIST |
| ΔvapH° | 68.70 | kJ/mol | NIST |
| ΔvapH° | 73.01 | kJ/mol | NIST |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.516 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3935.71 | kPa | Joback Calculated Property |
| Inp | [203.41; 1203.00] |
|
|
| Inp | 1178.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1175.40 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1198.90 | NIST | |
| Inp | 1199.20 | NIST | |
| Inp | 1200.20 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | Outlier 203.41 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | Outlier 203.41 | NIST | |
| Inp | 1198.90 | NIST | |
| Ip | [2089.00; 2111.00] |
|
|
| Ip | 2111.00 | NIST | |
| Ip | 2089.00 | NIST | |
| Tboil | [486.15; 488.70] | K |
|
| Tboil | 486.70 | K | NIST |
| Tboil | 487.01 ± 0.01 | K | NIST |
| Tboil | Outlier 488.70 ± 0.80 | K | NIST |
| Tboil | 486.15 ± 3.00 | K | NIST |
| Tboil | 487.65 ± 3.00 | K | NIST |
| Tboil | 486.15 ± 3.00 | K | NIST |
| Tboil | 486.15 ± 3.00 | K | NIST |
| Tboil | 486.15 ± 3.00 | K | NIST |
| Tboil | 486.65 ± 3.00 | K | NIST |
| Tc | 705.83 | K | Relay (1.0) Calculated Property |
| Tfus | [285.00; 290.00] | K |
|
| Tfus | Outlier 285.00 | K | Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry |
| Tfus | 288.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 290.00 ± 0.20 | K | NIST |
| Tfus | 288.65 ± 2.00 | K | NIST |
| Tfus | 288.65 ± 2.00 | K | NIST |
| Tfus | 288.65 ± 2.00 | K | NIST |
| Tfus | 290.00 ± 0.20 | K | NIST |
| Vc | 0.409 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [55.10; 63.50] | kJ/mol | [418.00; 434.00] |
|
| ΔvapH | 57.30 | kJ/mol | 418.00 | NIST |
| ΔvapH | 55.10 | kJ/mol | 429.50 | NIST |
| ΔvapH | 63.50 | kJ/mol | 434.00 | NIST |
| ΔvapH | 56.10 | kJ/mol | 434.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.72; 388.08] | 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 | -4.98000e+01 | |||
| Coefficient B | 9.40440e-01 | |||
| Coefficient C | -7.56560e-04 | |||
| Coefficient D | 2.54000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 199.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 236.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 268.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 295.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 318.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 338.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 356.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 372.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 388.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0203329; 0.0000669] | Pa×s | [289.14; 517.89] |
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 | -1.68369e+01 | |||
| Coefficient B | 3.74190e+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. | 289.14 | |||
| Temperature range, max. | 517.89 | |||
| η | 0.0203329 | Pa×s | 289.14 | Calculated Property |
| η | 0.0071461 | Pa×s | 314.56 | Calculated Property |
| η | 0.0029365 | Pa×s | 339.98 | Calculated Property |
| η | 0.0013656 | Pa×s | 365.39 | Calculated Property |
| η | 0.0007016 | Pa×s | 390.81 | Calculated Property |
| η | 0.0003910 | Pa×s | 416.23 | Calculated Property |
| η | 0.0002331 | Pa×s | 441.64 | Calculated Property |
| η | 0.0001470 | Pa×s | 467.06 | Calculated Property |
| η | 0.0000972 | Pa×s | 492.48 | Calculated Property |
| η | 0.0000669 | Pa×s | 517.89 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [370.12; 515.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54296e+01 | |||
| Coefficient B | -4.44272e+03 | |||
| Coefficient C | -7.67170e+01 | |||
| Temperature range, min. | 370.12 | |||
| Temperature range, max. | 515.80 | |||
| Pvap | 1.33 | kPa | 370.12 | Calculated Property |
| Pvap | 2.94 | kPa | 386.31 | Calculated Property |
| Pvap | 6.00 | kPa | 402.49 | Calculated Property |
| Pvap | 11.45 | kPa | 418.68 | Calculated Property |
| Pvap | 20.59 | kPa | 434.87 | Calculated Property |
| Pvap | 35.21 | kPa | 451.05 | Calculated Property |
| Pvap | 57.59 | kPa | 467.24 | Calculated Property |
| Pvap | 90.56 | kPa | 483.43 | Calculated Property |
| Pvap | 137.57 | kPa | 499.61 | Calculated Property |
| Pvap | 202.64 | kPa | 515.80 | Calculated Property |
| Pvap | [1.32; 102.84] | kPa | [369.80; 487.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.76473e+01 | |||
| Coefficient B | -6.12008e+03 | |||
| Coefficient C | -1.74360e+01 | |||
| Reference | von Terres, Gebert, et al., 1955, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 369.80 | |||
| Temperature range, max. | 487.70 | |||
| Pvap | 1.32 | kPa | 369.80 | Calculated Property |
| Pvap | 2.46 | kPa | 382.90 | Calculated Property |
| Pvap | 4.40 | kPa | 396.00 | Calculated Property |
| Pvap | 7.55 | kPa | 409.10 | Calculated Property |
| Pvap | 12.52 | kPa | 422.20 | Calculated Property |
| Pvap | 20.11 | kPa | 435.30 | Calculated Property |
| Pvap | 31.39 | kPa | 448.40 | Calculated Property |
| Pvap | 47.72 | kPa | 461.50 | Calculated Property |
| Pvap | 70.83 | kPa | 474.60 | Calculated Property |
| Pvap | 102.84 | kPa | 487.70 | Calculated Property |
| Pvap | [1.32; 102.84] | kPa | [369.80; 487.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.76473e+01 | |||
| Coefficient B | -6.12008e+03 | |||
| Coefficient C | -1.74360e+01 | |||
| Reference | von Terres, Gebert, et al., 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 369.80 | |||
| Temperature range, max. | 487.70 | |||
| Pvap | 1.32 | kPa | 369.80 | Calculated Property |
| Pvap | 2.46 | kPa | 382.90 | Calculated Property |
| Pvap | 4.40 | kPa | 396.00 | Calculated Property |
| Pvap | 7.55 | kPa | 409.10 | Calculated Property |
| Pvap | 12.52 | kPa | 422.20 | Calculated Property |
| Pvap | 20.11 | kPa | 435.30 | Calculated Property |
| Pvap | 31.39 | kPa | 448.40 | Calculated Property |
| Pvap | 47.72 | kPa | 461.50 | Calculated Property |
| Pvap | 70.83 | kPa | 474.60 | Calculated Property |
| Pvap | 102.84 | kPa | 487.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2-(1-methylethyl)-.
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
- Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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