- InChI
- InChI=1S/C15H24O4/c1-5-7-13(4)19-15(17)10-9-14(16)18-11-6-8-12(2)3/h5,9-10,12-13H,1,6-8,11H2,2-4H3/b10-9+
- InChI Key
- UKGGBDYWJNILMW-MDZDMXLPSA-N
- Formula
- C15H24O4
- SMILES
-
C=CCC(C)OC(=O)/C=C/C(=O)OCCCC(
C)C - Molecular Weight1
- 268.35
- 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 | -815.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.87 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.030 | Crippen Calculated Property | |
| McVol | 228.490 | ml/mol | McGowan Calculated Property |
| Inp | [1755.00; 1755.00] |
|
|
| Inp | 1755.00 | NIST | |
| Inp | 1755.00 | NIST | |
| Tboil | 565.98 | K | Relay (1.0) Calculated Property |
| Tfus | 256.36 | 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 | [331.92; 751.39] | 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 | 1.95340e+01 | |||
| Coefficient B | 1.33106e+00 | |||
| Coefficient C | -7.16100e-04 | |||
| Coefficient D | 1.16900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 331.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 405.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 472.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 531.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 583.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 628.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 667.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 701.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 728.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 751.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051517; 0.0001046] | Pa×s | [306.63; 589.81] |
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 | -1.33857e+01 | |||
| Coefficient B | 2.48900e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 306.63 | |||
| Temperature range, max. | 589.81 | |||
| η | 0.0051517 | Pa×s | 306.63 | Calculated Property |
| η | 0.0024204 | Pa×s | 338.09 | Calculated Property |
| η | 0.0012932 | Pa×s | 369.56 | Calculated Property |
| η | 0.0007624 | Pa×s | 401.02 | Calculated Property |
| η | 0.0004854 | Pa×s | 432.49 | Calculated Property |
| η | 0.0003285 | Pa×s | 463.95 | Calculated Property |
| η | 0.0002337 | Pa×s | 495.41 | Calculated Property |
| η | 0.0001731 | Pa×s | 526.88 | Calculated Property |
| η | 0.0001326 | Pa×s | 558.34 | Calculated Property |
| η | 0.0001046 | Pa×s | 589.81 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, isohexyl pent-4-en-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
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