- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [963.20; 1054.55] | J/mol×K | [804.40; 990.43] |
|
| Cp,gas | 963.20 | J/mol×K | 804.40 | Joback Calculated Property |
| Cp,gas | 980.95 | J/mol×K | 835.41 | Joback Calculated Property |
| Cp,gas | 997.63 | J/mol×K | 866.41 | Joback Calculated Property |
| Cp,gas | 1013.30 | J/mol×K | 897.42 | Joback Calculated Property |
| Cp,gas | 1027.98 | J/mol×K | 928.42 | Joback Calculated Property |
| Cp,gas | 1041.72 | J/mol×K | 959.43 | Joback Calculated Property |
| Cp,gas | 1054.55 | J/mol×K | 990.43 | Joback Calculated Property |
| η | [0.0000250; 0.0015440] | Pa×s | [385.93; 804.40] |
|
| η | 0.0015440 | Pa×s | 385.93 | Joback Calculated Property |
| η | 0.0004592 | Pa×s | 455.68 | Joback Calculated Property |
| η | 0.0001885 | Pa×s | 525.42 | Joback Calculated Property |
| η | 0.0000953 | Pa×s | 595.17 | Joback Calculated Property |
| η | 0.0000556 | Pa×s | 664.91 | Joback Calculated Property |
| η | 0.0000359 | Pa×s | 734.66 | Joback Calculated Property |
| η | 0.0000250 | Pa×s | 804.40 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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