- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [236.77; 544.00] | 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 | 2.16010e+01 | |||
| Coefficient B | 8.93360e-01 | |||
| Coefficient C | -3.90760e-04 | |||
| Coefficient D | 1.98000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 236.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 289.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 337.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 380.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 419.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 453.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 482.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 507.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 528.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 544.00 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022940; 0.0001486] | Pa×s | [313.50; 554.95] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.23682e+01 | |||
| Coefficient B | 1.97215e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 313.50 | |||
| Temperature range, max. | 554.95 | |||
| η | 0.0022940 | Pa×s | 313.50 | Calculated Property |
| η | 0.0013971 | Pa×s | 340.33 | Calculated Property |
| η | 0.0009148 | Pa×s | 367.16 | Calculated Property |
| η | 0.0006346 | Pa×s | 393.98 | Calculated Property |
| η | 0.0004612 | Pa×s | 420.81 | Calculated Property |
| η | 0.0003483 | Pa×s | 447.64 | Calculated Property |
| η | 0.0002715 | Pa×s | 474.47 | Calculated Property |
| η | 0.0002173 | Pa×s | 501.30 | Calculated Property |
| η | 0.0001780 | Pa×s | 528.12 | Calculated Property |
| η | 0.0001486 | Pa×s | 554.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methoxy-, 1-methylpropyl ester.
Sources
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