- InChI
- InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h5,13-14,19H,2,4,6-12,15-18H2,1,3H3/b14-13+
- InChI Key
- VWHMBRMQYHRSRX-BUHFOSPRSA-N
- Formula
- C21H36O4
- SMILES
-
C=CC(C)OC(=O)CCCC(=O)OCC=CCCCC
CCCCC - Molecular Weight1
- 352.51
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 |
|---|---|---|---|
| ΔfH°gas | -943.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.67 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.514 | Crippen Calculated Property | |
| McVol | 313.030 | ml/mol | McGowan Calculated Property |
| Inp | [2361.00; 2361.00] |
|
|
| Inp | 2361.00 | NIST | |
| Inp | 2361.00 | NIST | |
| Tboil | 622.08 | K | Relay (1.0) Calculated Property |
| Tc | 785.83 | K | Relay (1.0) Calculated Property |
| Tfus | 258.41 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [459.52; 1060.40] | 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 | 1.57620e+01 | |||
| Coefficient B | 1.89514e+00 | |||
| Coefficient C | -1.03930e-03 | |||
| Coefficient D | 1.88800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 459.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 564.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 658.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 742.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 816.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 880.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 937.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 985.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1026.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1060.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016216; 0.0000566] | Pa×s | [389.25; 686.50] |
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 | -1.41729e+01 | |||
| Coefficient B | 3.01614e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 389.25 | |||
| Temperature range, max. | 686.50 | |||
| η | 0.0016216 | Pa×s | 389.25 | Calculated Property |
| η | 0.0008846 | Pa×s | 422.28 | Calculated Property |
| η | 0.0005269 | Pa×s | 455.31 | Calculated Property |
| η | 0.0003366 | Pa×s | 488.33 | Calculated Property |
| η | 0.0002276 | Pa×s | 521.36 | Calculated Property |
| η | 0.0001613 | Pa×s | 554.39 | Calculated Property |
| η | 0.0001188 | Pa×s | 587.42 | Calculated Property |
| η | 0.0000904 | Pa×s | 620.44 | Calculated Property |
| η | 0.0000707 | Pa×s | 653.47 | Calculated Property |
| η | 0.0000566 | Pa×s | 686.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, but-3-en-2-yl dodec-2-en-1-yl ester.
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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