- InChI
- InChI=1S/C13H22O4/c1-4-7-11(6-3)17-13(15)9-8-12(14)16-10-5-2/h8-9,11H,4-7,10H2,1-3H3/b9-8+
- InChI Key
- UAFYHYHRVGCHIV-CMDGGOBGSA-N
- Formula
- C13H22O4
- SMILES
- CCCOC(=O)C=CC(=O)OC(CC)CCC
- Molecular Weight1
- 242.31
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -849.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.62 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.618 | Crippen Calculated Property | |
| McVol | 204.610 | ml/mol | McGowan Calculated Property |
| Inp | [1588.00; 1588.00] |
|
|
| Inp | 1588.00 | NIST | |
| Inp | 1588.00 | NIST | |
| Tboil | 538.19 | K | Relay (1.0) Calculated Property |
| Tfus | 231.29 | 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 | [535.51; 616.30] | J/mol×K | [617.20; 797.59] |
|
| Cp,gas | 535.51 | J/mol×K | 617.20 | Joback Calculated Property |
| Cp,gas | 550.89 | J/mol×K | 647.26 | Joback Calculated Property |
| Cp,gas | 565.49 | J/mol×K | 677.33 | Joback Calculated Property |
| Cp,gas | 579.32 | J/mol×K | 707.39 | Joback Calculated Property |
| Cp,gas | 592.39 | J/mol×K | 737.46 | Joback Calculated Property |
| Cp,gas | 604.71 | J/mol×K | 767.52 | Joback Calculated Property |
| Cp,gas | 616.30 | J/mol×K | 797.59 | Joback Calculated Property |
| η | [0.0000895; 0.0047263] | Pa×s | [300.85; 617.20] |
|
| η | 0.0047263 | Pa×s | 300.85 | Joback Calculated Property |
| η | 0.0014907 | Pa×s | 353.58 | Joback Calculated Property |
| η | 0.0006343 | Pa×s | 406.30 | Joback Calculated Property |
| η | 0.0003285 | Pa×s | 459.03 | Joback Calculated Property |
| η | 0.0001948 | Pa×s | 511.75 | Joback Calculated Property |
| η | 0.0001274 | Pa×s | 564.48 | Joback Calculated Property |
| η | 0.0000895 | Pa×s | 617.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-hexyl propyl 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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