- InChI
- InChI=1S/C15H14O2/c1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2-12H,1H3
- InChI Key
- NIHKUOHNHOWTCI-UHFFFAOYSA-N
- Formula
- C15H14O2
- SMILES
- CC(OC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 226.27
- 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.
- I : 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 | 0.5429 | Relay (1.0) Calculated Property | |
| ΔfG° | -12.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -198.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.605 | Crippen Calculated Property | |
| McVol | 182.130 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Inp | [1733.00; 1796.00] |
|
|
| Inp | 1733.00 | NIST | |
| Inp | 1744.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1771.00 | NIST | |
| Inp | 1784.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Inp | 1757.00 | NIST | |
| Inp | 1733.00 | NIST | |
| Inp | 1796.00 | NIST | |
| I | [2504.00; 2558.00] |
|
|
| I | 2504.00 | NIST | |
| I | 2530.00 | NIST | |
| I | 2558.00 | NIST | |
| I | 2530.00 | NIST | |
| I | 2518.00 | NIST | |
| I | 2530.00 | NIST | |
| Tboil | 563.81 | K | Relay (1.0) Calculated Property |
| Tc | 830.52 | K | Relay (1.0) Calculated Property |
| Tfus | 293.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.666 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [462.93; 542.80] | J/mol×K | [653.94; 894.85] |
|
| Cp,gas | 462.93 | J/mol×K | 653.94 | Joback Calculated Property |
| Cp,gas | 479.49 | J/mol×K | 694.09 | Joback Calculated Property |
| Cp,gas | 494.66 | J/mol×K | 734.24 | Joback Calculated Property |
| Cp,gas | 508.52 | J/mol×K | 774.40 | Joback Calculated Property |
| Cp,gas | 521.12 | J/mol×K | 814.55 | Joback Calculated Property |
| Cp,gas | 532.52 | J/mol×K | 854.70 | Joback Calculated Property |
| Cp,gas | 542.80 | J/mol×K | 894.85 | Joback Calculated Property |
| η | [0.0001135; 0.0026495] | Pa×s | [338.98; 653.94] |
|
| η | 0.0026495 | Pa×s | 338.98 | Joback Calculated Property |
| η | 0.0011022 | Pa×s | 391.47 | Joback Calculated Property |
| η | 0.0005642 | Pa×s | 443.97 | Joback Calculated Property |
| η | 0.0003327 | Pa×s | 496.46 | Joback Calculated Property |
| η | 0.0002171 | Pa×s | 548.95 | Joback Calculated Property |
| η | 0.0001526 | Pa×s | 601.45 | Joback Calculated Property |
| η | 0.0001135 | Pa×s | 653.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 1-phenylethyl ester.
Sources
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