- InChI
- InChI=1S/C9H16O3/c1-6(2)7(10)9(3,4)8(11)12-5/h6H,1-5H3
- InChI Key
- FDKLXJMFRMSQAA-UHFFFAOYSA-N
- Formula
- C9H16O3
- SMILES
- COC(=O)C(C)(C)C(=O)C(C)C
- Molecular Weight1
- 172.22
- ω : Acentric Factor.
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4389 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -645.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.96 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.411 | Crippen Calculated Property | |
| McVol | 146.680 | ml/mol | McGowan Calculated Property |
| Pc | 2532.82 | kPa | Joback Calculated Property |
| Tboil | 456.39 | K | Relay (1.0) Calculated Property |
| Tc | 649.75 | K | Relay (1.0) Calculated Property |
| Tfus | 285.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.529 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [342.28; 415.77] | J/mol×K | [513.94; 708.77] | 
|
| Cp,gas | 342.28 | J/mol×K | 513.94 | Joback Calculated Property |
| Cp,gas | 356.36 | J/mol×K | 546.41 | Joback Calculated Property |
| Cp,gas | 369.69 | J/mol×K | 578.88 | Joback Calculated Property |
| Cp,gas | 382.27 | J/mol×K | 611.35 | Joback Calculated Property |
| Cp,gas | 394.13 | J/mol×K | 643.82 | Joback Calculated Property |
| Cp,gas | 405.29 | J/mol×K | 676.30 | Joback Calculated Property |
| Cp,gas | 415.77 | J/mol×K | 708.77 | Joback Calculated Property |
| η | [0.0002164; 0.0080650] | Pa×s | [270.87; 513.94] |
|
| η | 0.0080650 | Pa×s | 270.87 | Joback Calculated Property |
| η | 0.0029810 | Pa×s | 311.38 | Joback Calculated Property |
| η | 0.0013856 | Pa×s | 351.89 | Joback Calculated Property |
| η | 0.0007544 | Pa×s | 392.41 | Joback Calculated Property |
| η | 0.0004603 | Pa×s | 432.92 | Joback Calculated Property |
| η | 0.0003056 | Pa×s | 473.43 | Joback Calculated Property |
| η | 0.0002164 | Pa×s | 513.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Valeric acid, 2,2,4-trimethyl-3-oxo-, methyl ester.
Sources
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