1,4-Cyclohexadiene C6H8 structure – Flashcards
Flashcard maker : Elizabeth Bates
Contents
| Molecular Formula | C6H8 |
| Average mass | 80.128 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 85.5±0.0 °C at 760 mmHg |
| Flash Point | -6.7±0.0 °C |
| Molar Refractivity | 26.9±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 33.0±3.0 dyne/cm |
| Molar Volume | 93.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 85.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 77.4±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.2±0.8 kJ/mol |
| Flash Point: | -6.7±0.0 °C |
| Index of Refraction: | 1.490 |
| Molar Refractivity: | 26.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.30 |
| ACD/LogD (pH 5.5): | 2.49 |
| ACD/BCF (pH 5.5): | 46.11 |
| ACD/KOC (pH 5.5): | 540.18 |
| ACD/LogD (pH 7.4): | 2.49 |
| ACD/BCF (pH 7.4): | 46.11 |
| ACD/KOC (pH 7.4): | 540.18 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 33.0±3.0 dyne/cm |
| Molar Volume: | 93.0±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) = 2.75 Log Kow (Exper. database match) = 2.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.10 (Adapted Stein & Brown method) Melting Pt (deg C): -80.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 77.6 (Mean VP of Antoine & Grain methods) MP (exp database): -49.2 deg C BP (exp database): 85.5 deg C VP (exp database): 6.66E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 412.3 log Kow used: 2.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 700 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1078.8 mg/L Wat Sol (Exper. database match) = 700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-001 atm-m3/mole Group Method: 1.34E-002 atm-m3/mole Exper Database: 9.85E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.984E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (exp database) Log Kaw used: -0.395 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.8666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0221 (weeks ) Biowin4 (Primary Survey Model) : 3.7321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5380 Biowin6 (MITI Non-Linear Model): 0.6899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3020 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6407 BioHC Half-Life (days) : 4.3727 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.88E+003 Pa (66.6 mm Hg) Log Koa (Koawin est ): 2.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-010 Octanol/air (Koa) model: 1.22E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.22E-008 Mackay model : 2.7E-008 Octanol/air (Koa) model: 9.73E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6680 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min Fraction sorbed to airborne particulates (phi): 1.96E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165.5 Log Koc: 2.219 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 = 1.071 (BCF = 11.78) log Kow used: 2.30 (expkow database) Volatilization from Water: Henry LC: 0.00985 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9667 hours (58.00 min) Half-Life from Model Lake : 85.6 hours (3.567 days) Removal In Wastewater Treatment: Total removal: 79.55 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.09 percent Total to Air: 78.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.19 1.61 1000 Water 75.4 360 1000 Soil 22.1 720 1000 Sediment 0.388 3.24e+003 0 Persistence Time: 82.9 hr
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