- InChI
- InChI=1S/C11H22O3/c1-9(2)7-11(12)14-8-10(3)5-6-13-4/h9-10H,5-8H2,1-4H3
- InChI Key
- JJUFYIUMRUMHLH-UHFFFAOYSA-N
- Formula
- C11H22O3
- SMILES
- COCCC(C)COC(=O)CC(C)C
- Molecular Weight1
- 202.29
- 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).
- 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 | -728.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.248 | Crippen Calculated Property | |
| McVol | 179.160 | ml/mol | McGowan Calculated Property |
| Inp | [1313.00; 1313.00] |
|
|
| Inp | 1313.00 | NIST | |
| Inp | 1313.00 | NIST | |
| Tboil | 474.75 | K | Relay (1.0) Calculated Property |
| Tc | 669.41 | 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, 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 | [436.19; 520.96] | J/mol×K | [531.04; 705.33] |
|
| Cp,gas | 436.19 | J/mol×K | 531.04 | Joback Calculated Property |
| Cp,gas | 451.85 | J/mol×K | 560.09 | Joback Calculated Property |
| Cp,gas | 466.90 | J/mol×K | 589.14 | Joback Calculated Property |
| Cp,gas | 481.33 | J/mol×K | 618.18 | Joback Calculated Property |
| Cp,gas | 495.15 | J/mol×K | 647.23 | Joback Calculated Property |
| Cp,gas | 508.36 | J/mol×K | 676.28 | Joback Calculated Property |
| Cp,gas | 520.96 | J/mol×K | 705.33 | Joback Calculated Property |
| η | [0.0001362; 0.0086136] | Pa×s | [248.29; 531.04] |
|
| η | 0.0086136 | Pa×s | 248.29 | Joback Calculated Property |
| η | 0.0024868 | Pa×s | 295.42 | Joback Calculated Property |
| η | 0.0010106 | Pa×s | 342.54 | Joback Calculated Property |
| η | 0.0005106 | Pa×s | 389.66 | Joback Calculated Property |
| η | 0.0002989 | Pa×s | 436.79 | Joback Calculated Property |
| η | 0.0001942 | Pa×s | 483.91 | Joback Calculated Property |
| η | 0.0001362 | Pa×s | 531.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isovaleric acid, 4-methoxy-2-methylbutyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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