Fluorobenzene C6H5F structure – Flashcards
Contents
| Molecular Formula | C6H5F |
| Average mass | 96.102 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 84.7±9.0 °C at 760 mmHg |
| Flash Point | -12.8±0.0 °C |
| Molar Refractivity | 26.2±0.3 cm3 |
| Polarizability | 10.4±0.5 10-24cm3 |
| Surface Tension | 27.5±3.0 dyne/cm |
| Molar Volume | 93.6±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: | 84.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 79.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.2±0.0 kJ/mol |
| Flash Point: | -12.8±0.0 °C |
| Index of Refraction: | 1.473 |
| Molar Refractivity: | 26.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.27 |
| ACD/LogD (pH 5.5): | 2.05 |
| ACD/BCF (pH 5.5): | 21.24 |
| ACD/KOC (pH 5.5): | 310.21 |
| ACD/LogD (pH 7.4): | 2.05 |
| ACD/BCF (pH 7.4): | 21.24 |
| ACD/KOC (pH 7.4): | 310.21 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.4±0.5 10-24cm3 |
| Surface Tension: | 27.5±3.0 dyne/cm |
| Molar Volume: | 93.6±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) = 2.19
Log Kow (Exper. database match) = 2.27
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 96.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 71.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -42.2 deg C
BP (exp database): 84.7 deg C
VP (exp database): 7.72E+01 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1382
log Kow used: 2.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1540 mg/L (30 deg C)
Exper. Ref: CHIOU,CT ET AL. (1977)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1430.7 mg/L
Wat Sol (Exper. database match) = 1540.00
Exper. Ref: CHIOU,CT ET AL. (1977)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.29E-003 atm-m3/mole
Group Method: 1.51E-002 atm-m3/mole
Exper Database: 6.30E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.561E-003 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (exp database)
Log Kaw used: -0.589 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.859
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0199
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7274 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4847
Biowin6 (MITI Non-Linear Model): 0.0257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.03E+004 Pa (77.2 mm Hg)
Log Koa (Koawin est ): 2.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.91E-010
Octanol/air (Koa) model: 1.77E-010
Fraction sorbed to airborne particulates (phi):
