- InChI
- InChI=1S/C12H16O3/c1-4-9(2)15-12(13)10-6-5-7-11(8-10)14-3/h5-9H,4H2,1-3H3
- InChI Key
- GYWKZJWHOBPYSK-UHFFFAOYSA-N
- Formula
- C12H16O3
- SMILES
- CCC(C)OC(=O)c1cccc(OC)c1
- Molecular Weight1
- 208.26
- 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).
- 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 | -502.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.651 | Crippen Calculated Property | |
| McVol | 169.490 | ml/mol | McGowan Calculated Property |
| Pc | 2361.07 | kPa | Joback Calculated Property |
| Inp | 1553.00 | NIST | |
| Tboil | 549.56 | K | Relay (1.0) Calculated Property |
| Tc | 738.35 | K | Relay (1.0) Calculated Property |
| Tfus | 264.11 | 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 | [414.92; 494.11] | J/mol×K | [586.02; 792.79] | 
|
| Cp,gas | 414.92 | J/mol×K | 586.02 | Joback Calculated Property |
| Cp,gas | 430.20 | J/mol×K | 620.48 | Joback Calculated Property |
| Cp,gas | 444.65 | J/mol×K | 654.94 | Joback Calculated Property |
| Cp,gas | 458.26 | J/mol×K | 689.40 | Joback Calculated Property |
| Cp,gas | 471.03 | J/mol×K | 723.87 | Joback Calculated Property |
| Cp,gas | 482.98 | J/mol×K | 758.33 | Joback Calculated Property |
| Cp,gas | 494.11 | J/mol×K | 792.79 | Joback Calculated Property |
| η | [0.0001231; 0.0022940] | Pa×s | [313.50; 586.02] |
|
| η | 0.0022940 | Pa×s | 313.50 | Joback Calculated Property |
| η | 0.0010348 | Pa×s | 358.92 | Joback Calculated Property |
| η | 0.0005582 | Pa×s | 404.34 | Joback Calculated Property |
| η | 0.0003411 | Pa×s | 449.76 | Joback Calculated Property |
| η | 0.0002281 | Pa×s | 495.18 | Joback Calculated Property |
| η | 0.0001633 | Pa×s | 540.60 | Joback Calculated Property |
| η | 0.0001231 | Pa×s | 586.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methoxy-, 1-methylpropyl ester.
Sources
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