- InChI
- InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h12-15,19H,4-11,16-18H2,1-3H3/b13-12+,15-14+
- InChI Key
- OQPRTFPMPBIRFS-SQIWNDBBSA-N
- Formula
- C21H36O4
- SMILES
-
CCCCCCCCC/C=C/COC(=O)/C=C/C(=O
)OCCC(C)C - 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 | -900.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.76 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.372 | Crippen Calculated Property | |
| McVol | 313.030 | ml/mol | McGowan Calculated Property |
| Inp | [2448.00; 2448.00] |
|
|
| Inp | 2448.00 | NIST | |
| Inp | 2448.00 | NIST | |
| Tboil | 614.64 | K | Relay (1.0) Calculated Property |
| Tc | 793.00 | K | Relay (1.0) Calculated Property |
| Tfus | 266.86 | 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 | [455.32; 1058.33] | 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 | 4.57100e+00 | |||
| Coefficient B | 1.93516e+00 | |||
| Coefficient C | -1.10020e-03 | |||
| Coefficient D | 2.18800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 455.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 561.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 655.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 739.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 813.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 878.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 934.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 982.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1023.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1058.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015440; 0.0000460] | Pa×s | [385.93; 693.30] |
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 | -1.43959e+01 | |||
| Coefficient B | 3.05754e+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. | 385.93 | |||
| Temperature range, max. | 693.30 | |||
| η | 0.0015440 | Pa×s | 385.93 | Calculated Property |
| η | 0.0008108 | Pa×s | 420.08 | Calculated Property |
| η | 0.0004691 | Pa×s | 454.24 | Calculated Property |
| η | 0.0002930 | Pa×s | 488.39 | Calculated Property |
| η | 0.0001946 | Pa×s | 522.54 | Calculated Property |
| η | 0.0001359 | Pa×s | 556.69 | Calculated Property |
| η | 0.0000989 | Pa×s | 590.85 | Calculated Property |
| η | 0.0000746 | Pa×s | 625.00 | Calculated Property |
| η | 0.0000579 | Pa×s | 659.15 | Calculated Property |
| η | 0.0000460 | Pa×s | 693.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbutyl 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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