- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [383.53; 884.16] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.73430e+01 | |||
| Coefficient B | 1.55292e+00 | |||
| Coefficient C | -8.08400e-04 | |||
| Coefficient D | 1.22300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 383.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 470.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 549.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 619.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 681.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 736.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 783.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 823.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 856.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 884.16 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0089349; 0.0000699] | Pa×s | [300.93; 624.27] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.40825e+01 | |||
| Coefficient B | 2.81812e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 300.93 | |||
| Temperature range, max. | 624.27 | |||
| η | 0.0089349 | Pa×s | 300.93 | Calculated Property |
| η | 0.0032910 | Pa×s | 336.86 | Calculated Property |
| η | 0.0014695 | Pa×s | 372.78 | Calculated Property |
| η | 0.0007561 | Pa×s | 408.71 | Calculated Property |
| η | 0.0004331 | Pa×s | 444.64 | Calculated Property |
| η | 0.0002697 | Pa×s | 480.56 | Calculated Property |
| η | 0.0001793 | Pa×s | 516.49 | Calculated Property |
| η | 0.0001258 | Pa×s | 552.42 | Calculated Property |
| η | 0.0000921 | Pa×s | 588.34 | Calculated Property |
| η | 0.0000699 | Pa×s | 624.27 | 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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