- InChI
- InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h15-16,20H,4-12,17-19H2,1-3H3/b16-15-
- InChI Key
- IRBMCGFOAMSYRC-FOCLMDBBSA-N
- Formula
- C22H36O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)/C=C/C(=O)
OCCC(C)C - Molecular Weight1
- 364.53
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -750.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 61.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.87 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.209 | Crippen Calculated Property | |
| McVol | 322.820 | ml/mol | McGowan Calculated Property |
| Inp | [2566.00; 2566.00] |
|
|
| Inp | 2566.00 | NIST | |
| Inp | 2566.00 | NIST | |
| Tboil | 621.06 | K | Relay (1.0) Calculated Property |
| Tfus | 291.80 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [999.30; 1088.85] | J/mol×K | [832.12; 1025.07] |
|
| Cp,gas | 999.30 | J/mol×K | 832.12 | Joback Calculated Property |
| Cp,gas | 1017.00 | J/mol×K | 864.28 | Joback Calculated Property |
| Cp,gas | 1033.55 | J/mol×K | 896.44 | Joback Calculated Property |
| Cp,gas | 1048.98 | J/mol×K | 928.60 | Joback Calculated Property |
| Cp,gas | 1063.31 | J/mol×K | 960.76 | Joback Calculated Property |
| Cp,gas | 1076.60 | J/mol×K | 992.92 | Joback Calculated Property |
| Cp,gas | 1088.85 | J/mol×K | 1025.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbutyl tridec-2-yn-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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