- InChI
- InChI=1S/C16H28O4/c1-12(2)7-6-10-19-15(17)8-9-16(18)20-14(5)11-13(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3/b9-8+
- InChI Key
- ZKBKQAWZYHAPAR-CMDGGOBGSA-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 | -952.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.81 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.500 | Crippen Calculated Property | |
| McVol | 246.880 | ml/mol | McGowan Calculated Property |
| Inp | 1814.00 | NIST | |
| Tboil | 562.71 | K | Relay (1.0) Calculated Property |
| Tfus | 269.84 | 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 | [697.88; 786.95] | J/mol×K | [684.96; 867.57] | 
|
| Cp,gas | 697.88 | J/mol×K | 684.96 | Joback Calculated Property |
| Cp,gas | 715.04 | J/mol×K | 715.40 | Joback Calculated Property |
| Cp,gas | 731.25 | J/mol×K | 745.83 | Joback Calculated Property |
| Cp,gas | 746.52 | J/mol×K | 776.27 | Joback Calculated Property |
| Cp,gas | 760.89 | J/mol×K | 806.70 | Joback Calculated Property |
| Cp,gas | 774.36 | J/mol×K | 837.14 | Joback Calculated Property |
| Cp,gas | 786.95 | J/mol×K | 867.57 | Joback Calculated Property |
| η | [0.0000514; 0.0068687] | Pa×s | [304.66; 684.96] |
|
| η | 0.0068687 | Pa×s | 304.66 | Joback Calculated Property |
| η | 0.0015046 | Pa×s | 368.04 | Joback Calculated Property |
| η | 0.0005149 | Pa×s | 431.43 | Joback Calculated Property |
| η | 0.0002319 | Pa×s | 494.81 | Joback Calculated Property |
| η | 0.0001252 | Pa×s | 558.19 | Joback Calculated Property |
| η | 0.0000767 | Pa×s | 621.58 | Joback Calculated Property |
| η | 0.0000514 | Pa×s | 684.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, isohexyl 4-methylpent-2-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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