- InChI
- InChI=1S/C13H18O2/c1-10(13(2,3)4)15-12(14)11-8-6-5-7-9-11/h5-10H,1-4H3
- InChI Key
- FDEANYZLSJVGGW-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC(OC(=O)c1ccccc1)C(C)(C)C
- Molecular Weight1
- 206.28
- 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 | 0.5249 | Relay (1.0) Calculated Property | |
| ΔfG° | -138.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -398.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.278 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2261.11 | kPa | Joback Calculated Property |
| Inp | 1446.00 | NIST | |
| Tboil | 527.59 | K | Relay (1.0) Calculated Property |
| Tc | 732.39 | K | Relay (1.0) Calculated Property |
| Tfus | 298.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.634 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [441.27; 529.50] | J/mol×K | [578.27; 795.37] | 
|
| Cp,gas | 441.27 | J/mol×K | 578.27 | Joback Calculated Property |
| Cp,gas | 458.79 | J/mol×K | 614.45 | Joback Calculated Property |
| Cp,gas | 475.12 | J/mol×K | 650.64 | Joback Calculated Property |
| Cp,gas | 490.30 | J/mol×K | 686.82 | Joback Calculated Property |
| Cp,gas | 504.39 | J/mol×K | 723.00 | Joback Calculated Property |
| Cp,gas | 517.44 | J/mol×K | 759.19 | Joback Calculated Property |
| Cp,gas | 529.50 | J/mol×K | 795.37 | Joback Calculated Property |
| η | [0.0001295; 0.0056695] | Pa×s | [292.44; 578.27] |
|
| η | 0.0056695 | Pa×s | 292.44 | Joback Calculated Property |
| η | 0.0019426 | Pa×s | 340.08 | Joback Calculated Property |
| η | 0.0008660 | Pa×s | 387.72 | Joback Calculated Property |
| η | 0.0004607 | Pa×s | 435.36 | Joback Calculated Property |
| η | 0.0002776 | Pa×s | 482.99 | Joback Calculated Property |
| η | 0.0001832 | Pa×s | 530.63 | Joback Calculated Property |
| η | 0.0001295 | Pa×s | 578.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,3-dimethylbut-2-yl ester.
Sources
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