- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [244.45; 564.20] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 8.50100e+00 | |||
| Coefficient B | 1.00236e+00 | |||
| Coefficient C | -5.28060e-04 | |||
| Coefficient D | 8.14000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 244.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 351.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 395.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 435.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 470.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 500.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 525.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 546.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 564.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, 3-methylbut-2-enyl ester.
Sources
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