- InChI
- InChI=1S/C16H28O4/c1-12(2)8-7-11-19-14(17)9-10-15(18)20-13(3)16(4,5)6/h9-10,12-13H,7-8,11H2,1-6H3/b10-9+
- InChI Key
- ZSHFSZYYZVMBRZ-MDZDMXLPSA-N
- Formula
- C16H28O4
- SMILES
-
CC(C)CCCOC(=O)/C=C/C(=O)OC(C)C
(C)(C)C - Molecular Weight1
- 284.40
- 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 | -946.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.47 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.500 | Crippen Calculated Property | |
| McVol | 246.880 | ml/mol | McGowan Calculated Property |
| Inp | [1796.00; 1796.00] |
|
|
| Inp | 1796.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Tboil | 561.36 | K | Relay (1.0) Calculated Property |
| Tfus | 298.68 | 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 | [699.80; 789.35] | J/mol×K | [682.17; 869.54] |
|
| Cp,gas | 699.80 | J/mol×K | 682.17 | Joback Calculated Property |
| Cp,gas | 717.18 | J/mol×K | 713.40 | Joback Calculated Property |
| Cp,gas | 733.54 | J/mol×K | 744.63 | Joback Calculated Property |
| Cp,gas | 748.90 | J/mol×K | 775.86 | Joback Calculated Property |
| Cp,gas | 763.30 | J/mol×K | 807.09 | Joback Calculated Property |
| Cp,gas | 776.77 | J/mol×K | 838.32 | Joback Calculated Property |
| Cp,gas | 789.35 | J/mol×K | 869.54 | Joback Calculated Property |
| η | [0.0000471; 0.0053629] | Pa×s | [322.08; 682.17] |
|
| η | 0.0053629 | Pa×s | 322.08 | Joback Calculated Property |
| η | 0.0013109 | Pa×s | 382.10 | Joback Calculated Property |
| η | 0.0004697 | Pa×s | 442.11 | Joback Calculated Property |
| η | 0.0002151 | Pa×s | 502.12 | Joback Calculated Property |
| η | 0.0001164 | Pa×s | 562.14 | Joback Calculated Property |
| η | 0.0000709 | Pa×s | 622.15 | Joback Calculated Property |
| η | 0.0000471 | Pa×s | 682.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3,3-dimethylbut-2-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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