- InChI
- InChI=1S/C13H18O2/c1-4-11-6-5-7-12(9-11)15-13(14)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3
- InChI Key
- DBUQPICDBLXPOV-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCc1cccc(OC(=O)CC(C)C)c1
- Molecular Weight1
- 206.29
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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 | 0.6115 | Relay (1.0) Calculated Property | |
| ΔfG° | -151.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -413.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.200 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2189.73 | kPa | Joback Calculated Property |
| Inp | 1504.00 | NIST | |
| Tboil | 502.86 | K | Relay (1.0) Calculated Property |
| Tc | 742.80 | K | Relay (1.0) Calculated Property |
| Tfus | 240.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.651 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.06; 522.19] | J/mol×K | [586.48; 792.16] | 
|
| Cp,gas | 438.06 | J/mol×K | 586.48 | Joback Calculated Property |
| Cp,gas | 454.34 | J/mol×K | 620.76 | Joback Calculated Property |
| Cp,gas | 469.68 | J/mol×K | 655.04 | Joback Calculated Property |
| Cp,gas | 484.12 | J/mol×K | 689.32 | Joback Calculated Property |
| Cp,gas | 497.67 | J/mol×K | 723.60 | Joback Calculated Property |
| Cp,gas | 510.35 | J/mol×K | 757.88 | Joback Calculated Property |
| Cp,gas | 522.19 | J/mol×K | 792.16 | Joback Calculated Property |
| η | [0.0001397; 0.0031372] | Pa×s | [302.54; 586.48] |
|
| η | 0.0031372 | Pa×s | 302.54 | Joback Calculated Property |
| η | 0.0013153 | Pa×s | 349.86 | Joback Calculated Property |
| η | 0.0006784 | Pa×s | 397.19 | Joback Calculated Property |
| η | 0.0004029 | Pa×s | 444.51 | Joback Calculated Property |
| η | 0.0002645 | Pa×s | 491.83 | Joback Calculated Property |
| η | 0.0001869 | Pa×s | 539.16 | Joback Calculated Property |
| η | 0.0001397 | Pa×s | 586.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isovaleric acid, 3-ethylphenyl ester.
Sources
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