- InChI
- InChI=1S/C16H28O4/c1-5-9-13(7-3)19-15(17)11-12-16(18)20-14(8-4)10-6-2/h11-14H,5-10H2,1-4H3/b12-11+
- InChI Key
- HHLWMGRFYRRHBH-VAWYXSNFSA-N
- Formula
- C16H28O4
- SMILES
-
CCCC(CC)OC(=O)C=CC(=O)OC(CC)CC
C - Molecular Weight1
- 284.39
- 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 | -926.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.83 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.786 | Crippen Calculated Property | |
| McVol | 246.880 | ml/mol | McGowan Calculated Property |
| Inp | [1807.00; 1807.00] |
|
|
| Inp | 1807.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Tboil | 559.62 | K | Relay (1.0) Calculated Property |
| Tfus | 235.33 | 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 | [697.43; 785.42] | J/mol×K | [685.40; 865.54] |
|
| Cp,gas | 697.43 | J/mol×K | 685.40 | Joback Calculated Property |
| Cp,gas | 714.32 | J/mol×K | 715.42 | Joback Calculated Property |
| Cp,gas | 730.30 | J/mol×K | 745.45 | Joback Calculated Property |
| Cp,gas | 745.39 | J/mol×K | 775.47 | Joback Calculated Property |
| Cp,gas | 759.59 | J/mol×K | 805.49 | Joback Calculated Property |
| Cp,gas | 772.93 | J/mol×K | 835.52 | Joback Calculated Property |
| Cp,gas | 785.42 | J/mol×K | 865.54 | Joback Calculated Property |
| η | [0.0000555; 0.0046132] | Pa×s | [319.66; 685.40] |
|
| η | 0.0046132 | Pa×s | 319.66 | Joback Calculated Property |
| η | 0.0012240 | Pa×s | 380.62 | Joback Calculated Property |
| η | 0.0004684 | Pa×s | 441.57 | Joback Calculated Property |
| η | 0.0002263 | Pa×s | 502.53 | Joback Calculated Property |
| η | 0.0001280 | Pa×s | 563.49 | Joback Calculated Property |
| η | 0.0000809 | Pa×s | 624.44 | Joback Calculated Property |
| η | 0.0000555 | Pa×s | 685.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, di(3-hexyl) 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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