Trifluorotoluene C7H5F3 structure – Flashcards
Flashcard maker : Matthew Carle
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C7H5F3 |
| Average mass | 146.110 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 104.8±35.0 °C at 760 mmHg |
| Flash Point | 12.2±0.0 °C |
| Molar Refractivity | 31.2±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 21.4±3.0 dyne/cm |
| Molar Volume | 122.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 104.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 35.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.6±0.0 kJ/mol |
| Flash Point: | 12.2±0.0 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 31.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.79 |
| ACD/LogD (pH 5.5): | 2.72 |
| ACD/BCF (pH 5.5): | 68.32 |
| ACD/KOC (pH 5.5): | 715.75 |
| ACD/LogD (pH 7.4): | 2.72 |
| ACD/BCF (pH 7.4): | 68.32 |
| ACD/KOC (pH 7.4): | 715.75 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 21.4±3.0 dyne/cm |
| Molar Volume: | 122.9±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) = 2.96 Log Kow (Exper. database match) = 3.01 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.23 (Adapted Stein & Brown method) Melting Pt (deg C): -61.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 34.2 (Mean VP of Antoine & Grain methods) MP (exp database): -29.1 deg C BP (exp database): 102.1 deg C VP (exp database): 3.88E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 212.1 log Kow used: 3.01 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 140 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.665 mg/L Wat Sol (Exper. database match) = 140.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-002 atm-m3/mole Group Method: Incomplete Exper Database: 1.65E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.100E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (exp database) Log Kaw used: -0.171 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2857 Biowin2 (Non-Linear Model) : 0.0504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3853 (weeks-months) Biowin4 (Primary Survey Model) : 3.3674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3707 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.17E+003 Pa (38.8 mm Hg) Log Koa (Koawin est ): 3.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-010 Octanol/air (Koa) model: 3.72E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.09E-008 Mackay model : 4.64E-008 Octanol/air (Koa) model: 2.98E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3919 E-12 cm3/molecule-sec Half-Life = 27.291 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.37E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1181 Log Koc: 3.072 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.618 (BCF = 41.47) log Kow used: 3.01 (expkow database) Volatilization from Water: Henry LC: 0.0165 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.276 hours Half-Life from Model Lake : 115.3 hours (4.803 days) Removal In Wastewater Treatment: Total removal: 86.80 percent Total biodegradation: 0.04 percent Total sludge adsorption: 2.99 percent Total to Air: 83.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 36.5 558 1000 Water 38.6 900 1000 Soil 24 1.8e+003 1000 Sediment 0.899 8.1e+003 0 Persistence Time: 205 hr
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