- InChI
- InChI=1S/C12H16O2/c1-4-10-6-5-7-11(8-10)14-12(13)9(2)3/h5-9H,4H2,1-3H3
- InChI Key
- WZYZFPRBCJHKOI-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CCc1cccc(OC(=O)C(C)C)c1
- Molecular Weight1
- 192.25
- 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 | 0.5681 | Relay (1.0) Calculated Property | |
| ΔfG° | -159.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.810 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2400.57 | kPa | Joback Calculated Property |
| Inp | 1420.00 | NIST | |
| Tboil | 503.77 | K | Relay (1.0) Calculated Property |
| Tc | 724.18 | K | Relay (1.0) Calculated Property |
| Tfus | 235.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.608 | 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 | [389.19; 470.02] | J/mol×K | [563.60; 772.54] | 
|
| Cp,gas | 389.19 | J/mol×K | 563.60 | Joback Calculated Property |
| Cp,gas | 404.83 | J/mol×K | 598.42 | Joback Calculated Property |
| Cp,gas | 419.58 | J/mol×K | 633.25 | Joback Calculated Property |
| Cp,gas | 433.45 | J/mol×K | 668.07 | Joback Calculated Property |
| Cp,gas | 446.47 | J/mol×K | 702.89 | Joback Calculated Property |
| Cp,gas | 458.65 | J/mol×K | 737.71 | Joback Calculated Property |
| Cp,gas | 470.02 | J/mol×K | 772.54 | Joback Calculated Property |
| η | [0.0001538; 0.0033111] | Pa×s | [291.27; 563.60] |
|
| η | 0.0033111 | Pa×s | 291.27 | Joback Calculated Property |
| η | 0.0014063 | Pa×s | 336.66 | Joback Calculated Property |
| η | 0.0007320 | Pa×s | 382.05 | Joback Calculated Property |
| η | 0.0004377 | Pa×s | 427.43 | Joback Calculated Property |
| η | 0.0002889 | Pa×s | 472.82 | Joback Calculated Property |
| η | 0.0002051 | Pa×s | 518.21 | Joback Calculated Property |
| η | 0.0001538 | Pa×s | 563.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isobutyric acid, 3-ethylphenyl ester.
Sources
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