- InChI
- InChI=1S/C13H18O3/c1-4-10(2)9-16-13(14)11-6-5-7-12(8-11)15-3/h5-8,10H,4,9H2,1-3H3
- InChI Key
- JFKPKZDZGBYCDI-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- CCC(C)COC(=O)c1cccc(OC)c1
- Molecular Weight1
- 222.28
- 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 | -518.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.48 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.898 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2155.30 | kPa | Joback Calculated Property |
| Inp | 1692.00 | NIST | |
| Tboil | 575.75 | K | Relay (1.0) Calculated Property |
| Tc | 759.81 | K | Relay (1.0) Calculated Property |
| Tfus | 254.31 | 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 | [464.61; 546.88] | J/mol×K | [608.90; 812.56] | 
|
| Cp,gas | 464.61 | J/mol×K | 608.90 | Joback Calculated Property |
| Cp,gas | 480.51 | J/mol×K | 642.84 | Joback Calculated Property |
| Cp,gas | 495.53 | J/mol×K | 676.79 | Joback Calculated Property |
| Cp,gas | 509.66 | J/mol×K | 710.73 | Joback Calculated Property |
| Cp,gas | 522.93 | J/mol×K | 744.67 | Joback Calculated Property |
| Cp,gas | 535.33 | J/mol×K | 778.61 | Joback Calculated Property |
| Cp,gas | 546.88 | J/mol×K | 812.56 | Joback Calculated Property |
| η | [0.0001107; 0.0021556] | Pa×s | [324.77; 608.90] |
|
| η | 0.0021556 | Pa×s | 324.77 | Joback Calculated Property |
| η | 0.0009593 | Pa×s | 372.12 | Joback Calculated Property |
| η | 0.0005125 | Pa×s | 419.48 | Joback Calculated Property |
| η | 0.0003110 | Pa×s | 466.83 | Joback Calculated Property |
| η | 0.0002069 | Pa×s | 514.19 | Joback Calculated Property |
| η | 0.0001474 | Pa×s | 561.54 | Joback Calculated Property |
| η | 0.0001107 | Pa×s | 608.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methoxy-, 2-methylbutyl ester.
Sources
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