- InChI
- InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-16-19-24-22(23)21(4-2)20-17-14-13-15-18-20/h12-18,21H,3-11,19H2,1-2H3
- InChI Key
- OKASAXVDJXILIH-FOWTUZBSSA-N
- Formula
- C22H34O2
- SMILES
-
CCCCCCCCC/C=C/COC(=O)C(CC)c1cc
ccc1 - Molecular Weight1
- 330.51
- 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).
- Pc : Critical Pressure (kPa).
- 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° | 47.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.61 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.420 | Crippen Calculated Property | |
| McVol | 300.220 | ml/mol | McGowan Calculated Property |
| Pc | 1161.66 | kPa | Joback Calculated Property |
| Inp | [2345.00; 2345.00] |
|
|
| Inp | 2345.00 | NIST | |
| Inp | 2345.00 | NIST | |
| Tboil | 617.31 | K | Relay (1.0) Calculated Property |
| Tfus | 286.84 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [416.95; 1013.87] | 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 | -4.14700e+01 | |||
| Coefficient B | 1.98604e+00 | |||
| Coefficient C | -1.19660e-03 | |||
| Coefficient D | 2.65900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 416.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 523.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 617.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 700.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 773.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 837.07 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 892.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 939.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 979.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1013.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016718; 0.0000672] | Pa×s | [386.37; 690.49] |
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 | -1.36904e+01 | |||
| Coefficient B | 2.81916e+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. | 386.37 | |||
| Temperature range, max. | 690.49 | |||
| η | 0.0016718 | Pa×s | 386.37 | Calculated Property |
| η | 0.0009297 | Pa×s | 420.16 | Calculated Property |
| η | 0.0005642 | Pa×s | 453.95 | Calculated Property |
| η | 0.0003669 | Pa×s | 487.74 | Calculated Property |
| η | 0.0002523 | Pa×s | 521.54 | Calculated Property |
| η | 0.0001816 | Pa×s | 555.33 | Calculated Property |
| η | 0.0001357 | Pa×s | 589.12 | Calculated Property |
| η | 0.0001047 | Pa×s | 622.91 | Calculated Property |
| η | 0.0000829 | Pa×s | 656.70 | Calculated Property |
| η | 0.0000672 | Pa×s | 690.49 | Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 2-phenyl-, dodec-2-en-1-yl ester.
Sources
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