Cycloheptane C7H14 structure – Flashcards
Flashcard maker : Henry Smith
Contents
| Molecular Formula | C7H14 |
| Average mass | 98.186 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 118.5±7.0 °C at 760 mmHg |
| Flash Point | 6.1±0.0 °C |
| Molar Refractivity | 32.3±0.3 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 25.9±3.0 dyne/cm |
| Molar Volume | 124.2±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 118.5±7.0 °C at 760 mmHg |
| Vapour Pressure: | 19.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.2±0.8 kJ/mol |
| Flash Point: | 6.1±0.0 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 32.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.95 |
| ACD/LogD (pH 5.5): | 3.48 |
| ACD/BCF (pH 5.5): | 258.79 |
| ACD/KOC (pH 5.5): | 1856.91 |
| ACD/LogD (pH 7.4): | 3.48 |
| ACD/BCF (pH 7.4): | 258.79 |
| ACD/KOC (pH 7.4): | 1856.91 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 25.9±3.0 dyne/cm |
| Molar Volume: | 124.2±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) = 3.67 Log Kow (Exper. database match) = 4.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.83 (Adapted Stein & Brown method) Melting Pt (deg C): -71.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.1 (Mean VP of Antoine & Grain methods) MP (exp database): -8 deg C BP (exp database): 118.4 deg C VP (exp database): 2.16E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.19 log Kow used: 4.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 30 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.555 mg/L Wat Sol (Exper. database match) = 30.00 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 : 3.39E-001 atm-m3/mole Group Method: 2.74E-001 atm-m3/mole Exper Database: 9.30E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.969E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (exp database) Log Kaw used: 0.580 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7008 Biowin2 (Non-Linear Model) : 0.8340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9822 (weeks ) Biowin4 (Primary Survey Model) : 3.7061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5581 Biowin6 (MITI Non-Linear Model): 0.7936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0040 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8321 BioHC Half-Life (days) : 67.9399 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.88E+003 Pa (21.6 mm Hg) Log Koa (Koawin est ): 3.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-009 Octanol/air (Koa) model: 6.46E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.76E-008 Mackay model : 8.33E-008 Octanol/air (Koa) model: 5.17E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8913 E-12 cm3/molecule-sec Half-Life = 1.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.05E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.2 Log Koc: 2.485 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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (expkow database) Volatilization from Water: Henry LC: 0.093 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.017 hours Half-Life from Model Lake : 94.19 hours (3.924 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.66 percent Total biodegradation: 0.07 percent Total sludge adsorption: 17.56 percent Total to Air: 80.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11 20.5 1000 Water 39.3 360 1000 Soil 44.7 720 1000 Sediment 5.01 3.24e+003 0 Persistence Time: 156 hr
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