- InChI
- InChI=1S/C13H22O4/c1-4-6-7-8-11(3)17-13(15)10-9-12(14)16-5-2/h9-11H,4-8H2,1-3H3/b10-9+
- InChI Key
- JMFLPVSTVMCRHZ-MDZDMXLPSA-N
- Formula
- C13H22O4
- SMILES
- CCCCCC(C)OC(=O)/C=C/C(=O)OCC
- Molecular Weight1
- 242.32
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -859.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.05 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.618 | Crippen Calculated Property | |
| McVol | 204.610 | ml/mol | McGowan Calculated Property |
| Pc | 1741.91 | kPa | Joback Calculated Property |
| Inp | [1621.00; 1621.00] |
|
|
| Inp | 1621.00 | NIST | |
| Inp | 1621.00 | NIST | |
| Tboil | 538.38 | K | Relay (1.0) Calculated Property |
| Tc | 705.96 | K | Relay (1.0) Calculated Property |
| Tfus | 260.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [299.62; 676.18] | 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 | 2.60250e+01 | |||
| Coefficient B | 1.15516e+00 | |||
| Coefficient C | -5.81200e-04 | |||
| Coefficient D | 7.62000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 299.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 365.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 424.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 477.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 524.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 565.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 600.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 630.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 655.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 676.18 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047263; 0.0001333] | Pa×s | [300.85; 558.31] |
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 | -1.30928e+01 | |||
| Coefficient B | 2.32802e+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. | 300.85 | |||
| Temperature range, max. | 558.31 | |||
| η | 0.0047263 | Pa×s | 300.85 | Calculated Property |
| η | 0.0024139 | Pa×s | 329.46 | Calculated Property |
| η | 0.0013726 | Pa×s | 358.06 | Calculated Property |
| η | 0.0008485 | Pa×s | 386.67 | Calculated Property |
| η | 0.0005604 | Pa×s | 415.28 | Calculated Property |
| η | 0.0003905 | Pa×s | 443.88 | Calculated Property |
| η | 0.0002843 | Pa×s | 472.49 | Calculated Property |
| η | 0.0002146 | Pa×s | 501.10 | Calculated Property |
| η | 0.0001669 | Pa×s | 529.70 | Calculated Property |
| η | 0.0001333 | Pa×s | 558.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, ethyl 2-heptyl ester.
Sources
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