- InChI
- InChI=1S/C15H22O4/c1-5-7-13(6-2)19-15(17)9-8-14(16)18-11-10-12(3)4/h8-9,12-13H,6,10-11H2,1-4H3/b9-8+
- InChI Key
- SONHRYHTAHHGHU-CMDGGOBGSA-N
- Formula
- C15H22O4
- SMILES
-
CC#CC(CC)OC(=O)/C=C/C(=O)OCCC(
C)C - Molecular Weight1
- 266.34
- 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).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -614.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.49 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.477 | Crippen Calculated Property | |
| McVol | 224.190 | ml/mol | McGowan Calculated Property |
| Inp | [1816.00; 1816.00] |
|
|
| Inp | 1816.00 | NIST | |
| Inp | 1816.00 | NIST | |
| Tboil | 550.62 | K | Relay (1.0) Calculated Property |
| Tc | 735.94 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [324.83; 718.78] | 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 | 4.00830e+01 | |||
| Coefficient B | 1.20128e+00 | |||
| Coefficient C | -6.01060e-04 | |||
| Coefficient D | 7.84800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 324.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 393.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 455.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 510.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 559.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 602.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 639.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 671.01 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 697.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 718.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbutyl hex-4-yn-3-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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