- InChI
- InChI=1S/C17H30O4/c1-12(2)8-7-11-20-15(18)9-10-16(19)21-17(13(3)4)14(5)6/h9-10,12-14,17H,7-8,11H2,1-6H3/b10-9+
- InChI Key
- NWCXINUHLFDREU-MDZDMXLPSA-N
- Formula
- C17H30O4
- SMILES
-
CC(C)CCCOC(=O)C=CC(=O)OC(C(C)C
)C(C)C - Molecular Weight1
- 298.42
- 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 | -946.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.92 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.746 | Crippen Calculated Property | |
| McVol | 260.970 | ml/mol | McGowan Calculated Property |
| Inp | [1875.00; 1875.00] |
|
|
| Inp | 1875.00 | NIST | |
| Inp | 1875.00 | NIST | |
| Tboil | 572.61 | K | Relay (1.0) Calculated Property |
| Tfus | 257.65 | 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 | [754.64; 846.06] | J/mol×K | [707.40; 891.82] |
|
| Cp,gas | 754.64 | J/mol×K | 707.40 | Joback Calculated Property |
| Cp,gas | 772.34 | J/mol×K | 738.14 | Joback Calculated Property |
| Cp,gas | 789.03 | J/mol×K | 768.87 | Joback Calculated Property |
| Cp,gas | 804.73 | J/mol×K | 799.61 | Joback Calculated Property |
| Cp,gas | 819.45 | J/mol×K | 830.34 | Joback Calculated Property |
| Cp,gas | 833.22 | J/mol×K | 861.08 | Joback Calculated Property |
| Cp,gas | 846.06 | J/mol×K | 891.82 | Joback Calculated Property |
| η | [0.0000411; 0.0089349] | Pa×s | [300.93; 707.40] |
|
| η | 0.0089349 | Pa×s | 300.93 | Joback Calculated Property |
| η | 0.0015987 | Pa×s | 368.67 | Joback Calculated Property |
| η | 0.0004880 | Pa×s | 436.42 | Joback Calculated Property |
| η | 0.0002049 | Pa×s | 504.16 | Joback Calculated Property |
| η | 0.0001057 | Pa×s | 571.91 | Joback Calculated Property |
| η | 0.0000627 | Pa×s | 639.65 | Joback Calculated Property |
| η | 0.0000411 | Pa×s | 707.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2,4-dimethylpent-3-yl isohexyl 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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