- InChI
- InChI=1S/C16H28O4/c1-5-7-8-10-14(4)20-16(18)12-11-15(17)19-13(3)9-6-2/h11-14H,5-10H2,1-4H3/b12-11+
- InChI Key
- QCGOKEBWGSGEOY-VAWYXSNFSA-N
- Formula
- C16H28O4
- SMILES
-
CCCCCC(C)OC(=O)C=CC(=O)OC(C)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).
- IE : Ionization energy (eV).
- 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 | -935.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.786 | Crippen Calculated Property | |
| McVol | 246.880 | ml/mol | McGowan Calculated Property |
| Inp | [1818.00; 1818.00] |
|
|
| Inp | 1818.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Tboil | 547.43 | K | Relay (1.0) Calculated Property |
| Tfus | 247.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [362.94; 831.50] | 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 | 2.16160e+01 | |||
| Coefficient B | 1.44608e+00 | |||
| Coefficient C | -7.47600e-04 | |||
| Coefficient D | 1.11400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 362.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 444.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 517.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 583.54 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 641.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 692.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 736.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 774.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 805.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 831.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0046132; 0.0000921] | Pa×s | [319.66; 605.88] |
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 | -1.36636e+01 | |||
| Coefficient B | 2.64832e+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. | 319.66 | |||
| Temperature range, max. | 605.88 | |||
| η | 0.0046132 | Pa×s | 319.66 | Calculated Property |
| η | 0.0021799 | Pa×s | 351.46 | Calculated Property |
| η | 0.0011665 | Pa×s | 383.26 | Calculated Property |
| η | 0.0006870 | Pa×s | 415.07 | Calculated Property |
| η | 0.0004363 | Pa×s | 446.87 | Calculated Property |
| η | 0.0002943 | Pa×s | 478.67 | Calculated Property |
| η | 0.0002085 | Pa×s | 510.47 | Calculated Property |
| η | 0.0001538 | Pa×s | 542.28 | Calculated Property |
| η | 0.0001173 | Pa×s | 574.08 | Calculated Property |
| η | 0.0000921 | Pa×s | 605.88 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-pentyl hept-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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