- InChI
- InChI=1S/C13H16O3/c1-10(2)7-8-16-13(14)11-5-4-6-12(9-11)15-3/h4-7,9H,8H2,1-3H3
- InChI Key
- WKINRCWZWLOOIQ-UHFFFAOYSA-N
- Formula
- C13H16O3
- SMILES
- COc1cccc(C(=O)OCC=C(C)C)c1
- Molecular Weight1
- 220.26
- CAS
- 204454-03-5
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -407.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.818 | Crippen Calculated Property | |
| McVol | 179.280 | ml/mol | McGowan Calculated Property |
| Pc | 2256.81 | kPa | Joback Calculated Property |
| Inp | 1745.80 | NIST | |
| Tboil | 576.29 | K | Relay (1.0) Calculated Property |
| Tc | 765.20 | K | Relay (1.0) Calculated Property |
| Tfus | 280.01 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [443.44; 521.68] | J/mol×K | [613.38; 824.78] | 
|
| Cp,gas | 443.44 | J/mol×K | 613.38 | Joback Calculated Property |
| Cp,gas | 458.70 | J/mol×K | 648.61 | Joback Calculated Property |
| Cp,gas | 473.05 | J/mol×K | 683.85 | Joback Calculated Property |
| Cp,gas | 486.50 | J/mol×K | 719.08 | Joback Calculated Property |
| Cp,gas | 499.07 | J/mol×K | 754.31 | Joback Calculated Property |
| Cp,gas | 510.79 | J/mol×K | 789.55 | Joback Calculated Property |
| Cp,gas | 521.68 | J/mol×K | 824.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, 3-methylbut-2-enyl ester.
Sources
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