Cyclohexanecarboxylic acid C7H12O2 structure – Flashcards
Flashcard maker : Chad Lipe
Contents
| Molecular Formula | C7H12O2 |
| Average mass | 128.169 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 233.0±8.0 °C at 760 mmHg |
| Flash Point | 107.0±13.1 °C |
| Molar Refractivity | 33.8±0.3 cm3 |
| Polarizability | 13.4±0.5 10-24cm3 |
| Surface Tension | 41.3±3.0 dyne/cm |
| Molar Volume | 118.7±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 233.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.7±6.0 kJ/mol |
| Flash Point: | 107.0±13.1 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 33.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.77 |
| ACD/LogD (pH 5.5): | 1.30 |
| ACD/BCF (pH 5.5): | 3.89 |
| ACD/KOC (pH 5.5): | 58.78 |
| ACD/LogD (pH 7.4): | -0.48 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 13.4±0.5 10-24cm3 |
| Surface Tension: | 41.3±3.0 dyne/cm |
| Molar Volume: | 118.7±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) = 2.36 Log Kow (Exper. database match) = 1.96 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.07 (Adapted Stein & Brown method) Melting Pt (deg C): 43.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0568 (Modified Grain method) MP (exp database): 31.5 deg C BP (exp database): 232.5 deg C Subcooled liquid VP: 0.065 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4919 log Kow used: 1.96 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4600 mg/L (25 deg C) Exper. Ref: NIYAZOU,AN ET AL (1975) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22651 mg/L Wat Sol (Exper. database match) = 4600.00 Exper. Ref: NIYAZOU,AN ET AL (1975) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-007 atm-m3/mole Group Method: 2.94E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.947E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (exp database) Log Kaw used: -4.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.8620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6231 Biowin6 (MITI Non-Linear Model): 0.7337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4622 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): 8.67 Pa (0.065 mm Hg) Log Koa (Koawin est ): 6.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E-007 Octanol/air (Koa) model: 5.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.25E-005 Mackay model : 2.77E-005 Octanol/air (Koa) model: 4.4E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7865 E-12 cm3/molecule-sec Half-Life = 1.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 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 = 0.500 (BCF = 3.162) log Kow used: 1.96 (expkow database) Volatilization from Water: Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2256 hours (93.99 days) Half-Life from Model Lake : 2.47E+004 hours (1029 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.45 26.2 1000 Water 29.4 208 1000 Soil 68 416 1000 Sediment 0.0905 1.87e+003 0 Persistence Time: 303 hr
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