- InChI
- InChI=1S/C13H20O4/c1-5-11(4)17-13(15)8-6-7-12(14)16-9-10(2)3/h1,10-11H,6-9H2,2-4H3
- InChI Key
- PRLVZJOLCQXAPI-UHFFFAOYSA-N
- Formula
- C13H20O4
- SMILES
- C#CC(C)OC(=O)CCCC(=O)OCC(C)C
- Molecular Weight1
- 240.30
- 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 | -691.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.84 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.921 | Crippen Calculated Property | |
| McVol | 200.310 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | 1580.00 | NIST | |
| Tboil | 528.85 | K | Relay (1.0) Calculated Property |
| Tc | 703.30 | K | Relay (1.0) Calculated Property |
| Tfus | 288.06 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [513.30; 592.49] | J/mol×K | [602.72; 789.43] | 
|
| Cp,gas | 513.30 | J/mol×K | 602.72 | Joback Calculated Property |
| Cp,gas | 528.44 | J/mol×K | 633.84 | Joback Calculated Property |
| Cp,gas | 542.80 | J/mol×K | 664.96 | Joback Calculated Property |
| Cp,gas | 556.37 | J/mol×K | 696.07 | Joback Calculated Property |
| Cp,gas | 569.18 | J/mol×K | 727.19 | Joback Calculated Property |
| Cp,gas | 581.21 | J/mol×K | 758.31 | Joback Calculated Property |
| Cp,gas | 592.49 | J/mol×K | 789.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, but-3-yn-2-yl isobutyl ester.
Sources
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