- InChI
- InChI=1S/C13H20O/c1-11-6-5-7-12(8-11)9-14-10-13(2,3)4/h5-8H,9-10H2,1-4H3
- InChI Key
- AGBLWVRAXHXNJN-UHFFFAOYSA-N
- Formula
- C13H20O
- SMILES
- Cc1cccc(COCC(C)(C)C)c1
- Molecular Weight1
- 192.30
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical 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 | 0.5090 | Relay (1.0) Calculated Property | |
| ΔfG° | 59.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -234.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.558 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2167.36 | kPa | Joback Calculated Property |
| Inp | 1325.00 | NIST | |
| Tboil | 503.89 | K | Relay (1.0) Calculated Property |
| Tc | 725.11 | K | Relay (1.0) Calculated Property |
| Tfus | 256.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.648 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [240.50; 588.41] | 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 | -2.75080e+01 | |||
| Coefficient B | 1.16308e+00 | |||
| Coefficient C | -7.08360e-04 | |||
| Coefficient D | 1.61200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 240.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 302.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 357.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 405.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 448.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 485.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 517.19 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 544.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 568.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 588.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024476; 0.0001619] | Pa×s | [299.86; 529.18] |
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 | -1.22799e+01 | |||
| Coefficient B | 1.87931e+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. | 299.86 | |||
| Temperature range, max. | 529.18 | |||
| η | 0.0024476 | Pa×s | 299.86 | Calculated Property |
| η | 0.0014982 | Pa×s | 325.34 | Calculated Property |
| η | 0.0009849 | Pa×s | 350.82 | Calculated Property |
| η | 0.0006852 | Pa×s | 376.30 | Calculated Property |
| η | 0.0004992 | Pa×s | 401.78 | Calculated Property |
| η | 0.0003777 | Pa×s | 427.26 | Calculated Property |
| η | 0.0002949 | Pa×s | 452.74 | Calculated Property |
| η | 0.0002364 | Pa×s | 478.22 | Calculated Property |
| η | 0.0001938 | Pa×s | 503.70 | Calculated Property |
| η | 0.0001619 | Pa×s | 529.18 | Calculated Property |
Similar Compounds
Find more compounds similar to (3-Methylphenyl) methanol, neopentyl ether.
Sources
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