- InChI
- InChI=1S/C14H24O4/c1-4-7-8-12(6-3)18-14(16)10-9-13(15)17-11-5-2/h9-10,12H,4-8,11H2,1-3H3/b10-9+
- InChI Key
- WRPCOPQOIPNZGI-MDZDMXLPSA-N
- Formula
- C14H24O4
- SMILES
- CCCCC(CC)OC(=O)C=CC(=O)OCCC
- Molecular Weight1
- 256.34
- 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 | -868.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.58 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.008 | Crippen Calculated Property | |
| McVol | 218.700 | ml/mol | McGowan Calculated Property |
| Inp | [1685.00; 1685.00] |
|
|
| Inp | 1685.00 | NIST | |
| Inp | 1685.00 | NIST | |
| Tboil | 548.71 | K | Relay (1.0) Calculated Property |
| Tfus | 234.05 | 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 | [320.83; 727.78] | 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 | 2.51160e+01 | |||
| Coefficient B | 1.25016e+00 | |||
| Coefficient C | -6.35600e-04 | |||
| Coefficient D | 8.81000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 320.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 391.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 455.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 512.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 563.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 607.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 645.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 678.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 705.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 727.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041899; 0.0001220] | Pa×s | [312.12; 573.47] |
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 | -1.32355e+01 | |||
| Coefficient B | 2.42218e+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. | 312.12 | |||
| Temperature range, max. | 573.47 | |||
| η | 0.0041899 | Pa×s | 312.12 | Calculated Property |
| η | 0.0021644 | Pa×s | 341.16 | Calculated Property |
| η | 0.0012401 | Pa×s | 370.20 | Calculated Property |
| η | 0.0007705 | Pa×s | 399.24 | Calculated Property |
| η | 0.0005107 | Pa×s | 428.27 | Calculated Property |
| η | 0.0003566 | Pa×s | 457.31 | Calculated Property |
| η | 0.0002599 | Pa×s | 486.35 | Calculated Property |
| η | 0.0001963 | Pa×s | 515.39 | Calculated Property |
| η | 0.0001528 | Pa×s | 544.43 | Calculated Property |
| η | 0.0001220 | Pa×s | 573.47 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-heptyl propyl 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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