Propyl formate C4H8O2 structure – Flashcards
Flashcard maker : Charlotte Small
Contents
| Molecular Formula | C4H8O2 |
| Average mass | 88.105 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 81.9±3.0 °C at 760 mmHg |
| Flash Point | -3.9±0.0 °C |
| Molar Refractivity | 22.5±0.3 cm3 |
| Polarizability | 8.9±0.5 10-24cm3 |
| Surface Tension | 25.1±3.0 dyne/cm |
| Molar Volume | 98.2±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 81.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 80.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.6±0.0 kJ/mol |
| Flash Point: | -3.9±0.0 °C |
| Index of Refraction: | 1.375 |
| Molar Refractivity: | 22.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.83 |
| ACD/LogD (pH 5.5): | 0.69 |
| ACD/BCF (pH 5.5): | 1.96 |
| ACD/KOC (pH 5.5): | 56.31 |
| ACD/LogD (pH 7.4): | 0.69 |
| ACD/BCF (pH 7.4): | 1.96 |
| ACD/KOC (pH 7.4): | 56.31 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 8.9±0.5 10-24cm3 |
| Surface Tension: | 25.1±3.0 dyne/cm |
| Molar Volume: | 98.2±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) = 0.81 Log Kow (Exper. database match) = 0.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 80.21 (Adapted Stein & Brown method) Melting Pt (deg C): -73.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 84 (Mean VP of Antoine & Grain methods) MP (exp database): -92.9 deg C BP (exp database): 80.9 deg C VP (exp database): 8.26E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.459e+004 log Kow used: 0.83 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.2e+004 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23696 mg/L Wat Sol (Exper. database match) = 22000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-004 atm-m3/mole Group Method: 3.88E-004 atm-m3/mole Exper Database: 4.35E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.960E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (exp database) Log Kaw used: -1.750 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.580 Log Koa (experimental database): 2.660 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1447 (weeks ) Biowin4 (Primary Survey Model) : 3.9496 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8930 Biowin6 (MITI Non-Linear Model): 0.9647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9803 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): 1.1E+004 Pa (82.6 mm Hg) Log Koa (Exp database): 2.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E-010 Octanol/air (Koa) model: 1.12E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.84E-009 Mackay model : 2.18E-008 Octanol/air (Koa) model: 8.98E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.315 Log Koc: 0.864 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec Kb Half-Life at pH 8: 15.304 hours Kb Half-Life at pH 7: 6.376 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.83 (expkow database) Volatilization from Water: Henry LC: 0.000435 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.221 hours Half-Life from Model Lake : 102.9 hours (4.289 days) Removal In Wastewater Treatment: Total removal: 17.89 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.53 percent Total to Air: 16.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.3 108 1000 Water 46.8 360 1000 Soil 28.7 720 1000 Sediment 0.0911 3.24e+003 0 Persistence Time: 177 hr
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