- InChI
- InChI=1S/C13H18O4/c1-5-7-11(4)17-13(15)9-8-12(14)16-10(3)6-2/h2,8-11H,5,7H2,1,3-4H3/b9-8+
- InChI Key
- DDRZURWLGFNVFB-CMDGGOBGSA-N
- Formula
- C13H18O4
- SMILES
- C#CC(C)OC(=O)C=CC(=O)OC(C)CCC
- Molecular Weight1
- 238.28
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -596.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.87 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.839 | Crippen Calculated Property | |
| McVol | 196.010 | ml/mol | McGowan Calculated Property |
| Inp | [1530.00; 1530.00] |
|
|
| Inp | 1530.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Tboil | 511.89 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [288.12; 619.04] | 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 | 3.81220e+01 | |||
| Coefficient B | 1.06716e+00 | |||
| Coefficient C | -5.80330e-04 | |||
| Coefficient D | 9.40900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 288.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 347.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 399.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 446.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 487.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 523.76 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 554.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 580.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 601.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 619.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-pentyl but-3-yn-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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