- InChI
- InChI=1S/C15H24O4/c1-5-8-13(6-2)19-15(17)10-7-9-14(16)18-11-12(3)4/h12-13H,6-7,9-11H2,1-4H3
- InChI Key
- CRTYWRCYZWYOFK-UHFFFAOYSA-N
- Formula
- C15H24O4
- SMILES
- CC#CC(CC)OC(=O)CCCC(=O)OCC(C)C
- Molecular Weight1
- 268.35
- 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).
- 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 | -713.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.701 | Crippen Calculated Property | |
| McVol | 228.490 | ml/mol | McGowan Calculated Property |
| Pc | 1636.45 | kPa | Joback Calculated Property |
| Inp | [1822.00; 1822.00] |
|
|
| Inp | 1822.00 | NIST | |
| Inp | 1822.00 | NIST | |
| Tboil | 551.08 | K | Relay (1.0) Calculated Property |
| Tc | 733.60 | K | Relay (1.0) Calculated Property |
| Tfus | 278.02 | 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 | [338.84; 749.37] | 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 | 5.42650e+01 | |||
| Coefficient B | 1.18128e+00 | |||
| Coefficient C | -5.17260e-04 | |||
| Coefficient D | 3.10800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 338.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 408.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 472.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 529.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 581.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 626.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 665.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 699.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 727.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 749.37 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hex-4-yn-3-yl isobutyl ester.
Sources
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