Cyclohexyl formate C7H12O2 structure – Flashcards
Flashcard maker : Roman Peck
Contents
| Molecular Formula | C7H12O2 |
| Average mass | 128.169 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 166.4±7.0 °C at 760 mmHg |
| Flash Point | 53.3±15.6 °C |
| Molar Refractivity | 34.5±0.4 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 31.6±5.0 dyne/cm |
| Molar Volume | 129.9±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 166.4±7.0 °C at 760 mmHg |
| Vapour Pressure: | 1.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.3±3.0 kJ/mol |
| Flash Point: | 53.3±15.6 °C |
| Index of Refraction: | 1.444 |
| Molar Refractivity: | 34.5±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 1.91 |
| ACD/BCF (pH 5.5): | 16.80 |
| ACD/KOC (pH 5.5): | 262.22 |
| ACD/LogD (pH 7.4): | 1.91 |
| ACD/BCF (pH 7.4): | 16.80 |
| ACD/KOC (pH 7.4): | 262.22 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 31.6±5.0 dyne/cm |
| Molar Volume: | 129.9±5.0 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 160.14 (Adapted Stein & Brown method) Melting Pt (deg C): -29.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods) BP (exp database): 163 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1518 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5624.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-004 atm-m3/mole Group Method: 2.08E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.422E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -1.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0561 (weeks ) Biowin4 (Primary Survey Model) : 3.8918 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7856 Biowin6 (MITI Non-Linear Model): 0.9109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4473 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 264 Pa (1.98 mm Hg) Log Koa (Koawin est ): 3.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E-008 Octanol/air (Koa) model: 1.73E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.1E-007 Mackay model : 9.09E-007 Octanol/air (Koa) model: 1.39E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7613 E-12 cm3/molecule-sec Half-Life = 0.909 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.89 Log Koc: 1.671 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.697E+000 L/mol-sec Kb Half-Life at pH 8: 2.170 days Kb Half-Life at pH 7: 21.696 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.913 (BCF = 8.193) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.342 hours Half-Life from Model Lake : 142.3 hours (5.929 days) Removal In Wastewater Treatment: Total removal: 11.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 9.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.38 21.8 1000 Water 30.2 360 1000 Soil 65.3 720 1000 Sediment 0.12 3.24e+003 0 Persistence Time: 299 hr
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