- InChI
- InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
- InChI Key
- VLJSLTNSFSOYQR-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- CC(C)c1cccc(O)c1
- Molecular Weight1
- 136.19
- CAS
- 618-45-1
- Other Names
-
- 3-(1-Methylethyl)phenol
- 3-Isopropylphenol
- 3-isopropylhydroxybenzene
- Isopropylphenol, meta
- Phenol, m-isopropyl-
- m-Cumenol
- m-Isopropylphenol
- 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.
- 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 | 0.5102 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4993.60 | kJ/mol | NIST |
| ΔfG° | -19.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-190.60; -175.30] | kJ/mol |
|
| ΔfH°gas | -175.30 ± 2.40 | kJ/mol | NIST |
| ΔfH°gas | -190.60 | kJ/mol | NIST |
| ΔfH°liquid | -260.00 | kJ/mol | NIST |
| ΔfusH° | 15.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [69.40; 73.01] | kJ/mol |
|
| ΔvapH° | 73.01 | kJ/mol | NIST |
| ΔvapH° | 69.40 | kJ/mol | NIST |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.95 | 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 | [1207.00; 1229.20] |
|
|
| Inp | 1207.00 | NIST | |
| Inp | 1227.30 | NIST | |
| Inp | 1227.90 | NIST | |
| Inp | 1229.20 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Tboil | [496.70; 501.20] | K |
|
| Tboil | 501.20 | K | NIST |
| Tboil | Outlier 496.70 ± 1.00 | K | NIST |
| Tboil | 501.15 ± 3.00 | K | NIST |
| Tboil | 501.15 ± 3.00 | K | NIST |
| Tboil | 501.15 ± 3.00 | K | NIST |
| Tboil | 501.15 ± 3.00 | K | NIST |
| Tc | 719.41 | K | Relay (1.0) Calculated Property |
| Tfus | [298.85; 299.15] | K |
|
| Tfus | Outlier 298.85 ± 0.20 | K | NIST |
| Tfus | 299.15 ± 2.00 | K | NIST |
| Tfus | 299.15 ± 2.00 | K | NIST |
| Tfus | 299.15 ± 2.00 | K | NIST |
| Tfus | 299.15 ± 2.00 | K | NIST |
| Tfus | 299.15 ± 2.00 | K | NIST |
| Vc | 0.406 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 64.30 | kJ/mol | 437.00 | 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 | [0.0131876; 0.0000669] | Pa×s | [299.15; 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 | |||
| Temperature range, min. | 299.15 | |||
| Temperature range, max. | 517.89 | |||
| η | 0.0131876 | Pa×s | 299.15 | Calculated Property |
| η | 0.0051520 | Pa×s | 323.45 | Calculated Property |
| η | 0.0022953 | Pa×s | 347.76 | Calculated Property |
| η | 0.0011365 | Pa×s | 372.06 | Calculated Property |
| η | 0.0006134 | Pa×s | 396.37 | Calculated Property |
| η | 0.0003555 | Pa×s | 420.67 | Calculated Property |
| η | 0.0002187 | Pa×s | 444.98 | Calculated Property |
| η | 0.0001415 | Pa×s | 469.28 | Calculated Property |
| η | 0.0000955 | Pa×s | 493.59 | Calculated Property |
| η | 0.0000669 | Pa×s | 517.89 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [380.92; 529.94] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54407e+01 | |||
| Coefficient B | -4.55275e+03 | |||
| Coefficient C | -8.04700e+01 | |||
| Temperature range, min. | 380.92 | |||
| Temperature range, max. | 529.94 | |||
| Pvap | 1.33 | kPa | 380.92 | Calculated Property |
| Pvap | 2.94 | kPa | 397.48 | Calculated Property |
| Pvap | 6.00 | kPa | 414.04 | Calculated Property |
| Pvap | 11.44 | kPa | 430.59 | Calculated Property |
| Pvap | 20.59 | kPa | 447.15 | Calculated Property |
| Pvap | 35.20 | kPa | 463.71 | Calculated Property |
| Pvap | 57.57 | kPa | 480.27 | Calculated Property |
| Pvap | 90.55 | kPa | 496.82 | Calculated Property |
| Pvap | 137.57 | kPa | 513.38 | Calculated Property |
| Pvap | 202.66 | kPa | 529.94 | Calculated Property |
| Pvap | [0.13; 99.86] | kPa | [335.00; 501.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.65265e+01 | |||
| Coefficient B | -5.54134e+03 | |||
| Coefficient C | -3.62310e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 335.00 | |||
| Temperature range, max. | 501.00 | |||
| Pvap | 0.13 | kPa | 335.00 | Calculated Property |
| Pvap | 0.39 | kPa | 353.44 | Calculated Property |
| Pvap | 1.02 | kPa | 371.89 | Calculated Property |
| Pvap | 2.41 | kPa | 390.33 | Calculated Property |
| Pvap | 5.22 | kPa | 408.78 | Calculated Property |
| Pvap | 10.53 | kPa | 427.22 | Calculated Property |
| Pvap | 19.93 | kPa | 445.67 | Calculated Property |
| Pvap | 35.72 | kPa | 464.11 | Calculated Property |
| Pvap | 61.01 | kPa | 482.56 | Calculated Property |
| Pvap | 99.86 | kPa | 501.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3-(1-methylethyl)-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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