- InChI
- InChI=1S/C12H16O3/c1-3-4-9-15-12(13)10-7-5-6-8-11(10)14-2/h5-8H,3-4,9H2,1-2H3
- InChI Key
- PEPUAWXAGBAMGU-UHFFFAOYSA-N
- Formula
- C12H16O3
- SMILES
- CCCCOC(=O)c1ccccc1OC
- Molecular Weight1
- 208.25
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6680 | Relay (... Calculated Property | |
| ΔfG° | -185.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -483.21 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.37 | kJ/mol | Relay (... Calculated Property |
| IE | 8.43 | eV | Relay (... Calculated Property |
| log10WS | -3.50 | Relay (... Calculated Property | |
| logPoct/wat | 2.652 | Crippen Calculated Property | |
| McVol | 169.490 | ml/mol | McGowan Calculated Property |
| Pc | 2438.65 | kPa | Joback Calculated Property |
| Inp | [1611.00; 1611.00] |
|
|
| Inp | 1611.00 | NIST | |
| Inp | 1611.00 | NIST | |
| Tboil | 558.95 | K | Relay (... Calculated Property |
| Tc | 746.97 | K | Relay (... Calculated Property |
| Tfus | 251.60 | K | Relay (... Calculated Property |
| Vc | 0.629 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [419.31; 495.80] | J/mol×K | [604.33; 809.23] |
|
| Cp,gas | 419.31 | J/mol×K | 604.33 | Joback Calculated Property |
| Cp,gas | 433.95 | J/mol×K | 638.48 | Joback Calculated Property |
| Cp,gas | 447.83 | J/mol×K | 672.63 | Joback Calculated Property |
| Cp,gas | 460.95 | J/mol×K | 706.78 | Joback Calculated Property |
| Cp,gas | 473.32 | J/mol×K | 740.93 | Joback Calculated Property |
| Cp,gas | 484.93 | J/mol×K | 775.08 | Joback Calculated Property |
| Cp,gas | 495.80 | J/mol×K | 809.23 | Joback Calculated Property |
| η | [0.0001450; 0.0012736] | Pa×s | [358.33; 604.33] |
|
| η | 0.0012736 | Pa×s | 358.33 | Joback Calculated Property |
| η | 0.0007362 | Pa×s | 399.33 | Joback Calculated Property |
| η | 0.0004713 | Pa×s | 440.33 | Joback Calculated Property |
| η | 0.0003255 | Pa×s | 481.33 | Joback Calculated Property |
| η | 0.0002383 | Pa×s | 522.33 | Joback Calculated Property |
| η | 0.0001825 | Pa×s | 563.33 | Joback Calculated Property |
| η | 0.0001450 | Pa×s | 604.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methoxy-, butyl ester.
Sources
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