Dodecane C12H26 structure – Flashcards
Flashcard maker : Dennis Jennings
Contents
| Molecular Formula | C12H26 |
| Average mass | 170.335 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 216.1±3.0 °C at 760 mmHg |
| Flash Point | 71.1±0.0 °C |
| Molar Refractivity | 57.6±0.3 cm3 |
| Polarizability | 22.9±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 226.6±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: | 216.1±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.4±0.8 kJ/mol |
| Flash Point: | 71.1±0.0 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 57.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.13 |
| ACD/LogD (pH 5.5): | 6.75 |
| ACD/BCF (pH 5.5): | 79930.38 |
| ACD/KOC (pH 5.5): | 112445.22 |
| ACD/LogD (pH 7.4): | 6.75 |
| ACD/BCF (pH 7.4): | 79930.38 |
| ACD/KOC (pH 7.4): | 112445.22 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 22.9±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 226.6±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) = 6.23 Log Kow (Exper. database match) = 6.10 Exper. Ref: Coates,M et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method) Melting Pt (deg C): -20.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.236 (Mean VP of Antoine & Grain methods) MP (exp database): -9.6 deg C BP (exp database): 216.3 deg C VP (exp database): 1.35E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1099 log Kow used: 6.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0037 mg/L (25 deg C) Exper. Ref: KERTES,AS (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092579 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: KERTES,AS (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E+000 atm-m3/mole Group Method: 1.34E+001 atm-m3/mole Exper Database: 8.24E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.813E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (exp database) Log Kaw used: 2.527 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8833 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1401 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7004 Biowin6 (MITI Non-Linear Model): 0.8746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3014 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0705 BioHC Half-Life (days) : 11.7613 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 18 Pa (0.135 mm Hg) Log Koa (Koawin est ): 3.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-007 Octanol/air (Koa) model: 9.18E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-006 Mackay model : 1.33E-005 Octanol/air (Koa) model: 7.35E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9366 E-12 cm3/molecule-sec Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5864 Log Koc: 3.768 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 = 2.497 (BCF = 314.1) log Kow used: 6.10 (expkow database) Volatilization from Water: Henry LC: 8.24 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.332 hours Half-Life from Model Lake : 124 hours (5.165 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.94 percent Total biodegradation: 0.18 percent Total sludge adsorption: 59.00 percent Total to Air: 40.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.49 18.1 1000 Water 12.2 208 1000 Soil 21.5 416 1000 Sediment 62.8 1.87e+003 0 Persistence Time: 355 hr
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