- InChI
- InChI=1S/C13H20O2/c1-11(2)7-8-15-10-12-5-4-6-13(9-12)14-3/h4-6,9,11H,7-8,10H2,1-3H3
- InChI Key
- ABUNQEZVXVZANU-UHFFFAOYSA-N
- Formula
- C13H20O2
- SMILES
- COc1cccc(COCCC(C)C)c1
- Molecular Weight1
- 208.30
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 21.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.258 | Crippen Calculated Property | |
| McVol | 182.010 | ml/mol | McGowan Calculated Property |
| Inp | [1560.00; 1560.00] |
|
|
| Inp | 1560.00 | NIST | |
| Inp | 1560.00 | NIST | |
| Tboil | 534.93 | K | Relay (1.0) Calculated Property |
| Tfus | 233.00 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [257.05; 605.98] | 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 | 2.07830e+01 | |||
| Coefficient B | 9.79960e-01 | |||
| Coefficient C | -4.28760e-04 | |||
| Coefficient D | 3.40000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 257.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 315.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 368.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 416.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 459.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 498.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 531.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 561.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 585.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 605.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018691; 0.0001426] | Pa×s | [304.67; 540.10] |
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 | -1.21860e+01 | |||
| Coefficient B | 1.79868e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 304.67 | |||
| Temperature range, max. | 540.10 | |||
| η | 0.0018691 | Pa×s | 304.67 | Calculated Property |
| η | 0.0011719 | Pa×s | 330.83 | Calculated Property |
| η | 0.0007868 | Pa×s | 356.99 | Calculated Property |
| η | 0.0005578 | Pa×s | 383.15 | Calculated Property |
| η | 0.0004132 | Pa×s | 409.31 | Calculated Property |
| η | 0.0003173 | Pa×s | 435.47 | Calculated Property |
| η | 0.0002511 | Pa×s | 461.62 | Calculated Property |
| η | 0.0002038 | Pa×s | 487.78 | Calculated Property |
| η | 0.0001689 | Pa×s | 513.94 | Calculated Property |
| η | 0.0001426 | Pa×s | 540.10 | Calculated Property |
Similar Compounds
Find more compounds similar to (3-Methoxyphenyl) methanol, 3-methylbutyl ether.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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