- InChI
- InChI=1S/C13H18O2/c1-9(2)8-13(14)15-12-7-5-6-10(3)11(12)4/h5-7,9H,8H2,1-4H3
- InChI Key
- ULGFUZCCSGXVDJ-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- Cc1cccc(OC(=O)CC(C)C)c1C
- Molecular Weight1
- 206.28
- 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 | -419.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.255 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Inp | 1527.00 | NIST | |
| Tboil | 510.06 | K | Relay (1.0) Calculated Property |
| Tc | 753.39 | 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 | [437.91; 521.04] | J/mol×K | [591.46; 798.11] | 
|
| Cp,gas | 437.91 | J/mol×K | 591.46 | Joback Calculated Property |
| Cp,gas | 453.93 | J/mol×K | 625.90 | Joback Calculated Property |
| Cp,gas | 469.06 | J/mol×K | 660.34 | Joback Calculated Property |
| Cp,gas | 483.32 | J/mol×K | 694.79 | Joback Calculated Property |
| Cp,gas | 496.73 | J/mol×K | 729.23 | Joback Calculated Property |
| Cp,gas | 509.30 | J/mol×K | 763.67 | Joback Calculated Property |
| Cp,gas | 521.04 | J/mol×K | 798.11 | Joback Calculated Property |
| η | [0.0001369; 0.0022688] | Pa×s | [315.06; 591.46] |
|
| η | 0.0022688 | Pa×s | 315.06 | Joback Calculated Property |
| η | 0.0010543 | Pa×s | 361.13 | Joback Calculated Property |
| η | 0.0005826 | Pa×s | 407.19 | Joback Calculated Property |
| η | 0.0003633 | Pa×s | 453.26 | Joback Calculated Property |
| η | 0.0002471 | Pa×s | 499.33 | Joback Calculated Property |
| η | 0.0001794 | Pa×s | 545.39 | Joback Calculated Property |
| η | 0.0001369 | Pa×s | 591.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isovaleric acid, 2,3-dimethylphenyl 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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