2-phenylethyl propanoate C11H14O2 structure – Flashcards
Flashcard maker : Emily Kemp
Contents
| Molecular Formula | C11H14O2 |
| Average mass | 178.228 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 251.9±9.0 °C at 760 mmHg |
| Flash Point | 107.4±17.1 °C |
| Molar Refractivity | 51.5±0.3 cm3 |
| Polarizability | 20.4±0.5 10-24cm3 |
| Surface Tension | 35.6±3.0 dyne/cm |
| Molar Volume | 175.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 251.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.9±3.0 kJ/mol |
| Flash Point: | 107.4±17.1 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 51.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.83 |
| ACD/LogD (pH 5.5): | 2.77 |
| ACD/BCF (pH 5.5): | 74.82 |
| ACD/KOC (pH 5.5): | 763.88 |
| ACD/LogD (pH 7.4): | 2.77 |
| ACD/BCF (pH 7.4): | 74.82 |
| ACD/KOC (pH 7.4): | 763.88 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 20.4±0.5 10-24cm3 |
| Surface Tension: | 35.6±3.0 dyne/cm |
| Molar Volume: | 175.3±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method) Melting Pt (deg C): 21.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0514 (Mean VP of Antoine & Grain methods) MP (exp database): 8 at 25 deg C : 1.258E-001 L/mol-sec Kb Half-Life at pH 8: 63.780 days Kb Half-Life at pH 7: 1.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.659 (BCF = 45.56) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 169.1 hours (7.046 days) Half-Life from Model Lake : 1957 hours (81.53 days) Removal In Wastewater Treatment: Total removal: 6.47 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.16 31 1000 Water 24.7 360 1000 Soil 72.7 720 1000 Sediment 0.462 3.24e+003 0 Persistence Time: 471 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
