Isobutyl formate C5H10O2 structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C5H10O2 |
| Average mass | 102.132 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 99.5±9.0 °C at 760 mmHg |
| Flash Point | 10.0±0.0 °C |
| Molar Refractivity | 27.1±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 115.1±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: | 99.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 38.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.9±3.0 kJ/mol |
| Flash Point: | 10.0±0.0 °C |
| Index of Refraction: | 1.387 |
| Molar Refractivity: | 27.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.18 |
| ACD/LogD (pH 5.5): | 1.02 |
| ACD/BCF (pH 5.5): | 3.49 |
| ACD/KOC (pH 5.5): | 85.12 |
| ACD/LogD (pH 7.4): | 1.02 |
| ACD/BCF (pH 7.4): | 3.49 |
| ACD/KOC (pH 7.4): | 85.12 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 115.1±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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 89.97 (Adapted Stein & Brown method) Melting Pt (deg C): -72.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 40.5 (Mean VP of Antoine & Grain methods) MP (exp database): -95.8 deg C BP (exp database): 98.2 deg C VP (exp database): 4.01E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.035e+004 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.02e+004 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13368 mg/L Wat Sol (Exper. database match) = 10200.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-004 atm-m3/mole Group Method: 6.58E-004 atm-m3/mole Exper Database: 5.28E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.258E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -1.666 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8731 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1137 (weeks ) Biowin4 (Primary Survey Model) : 3.9293 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7516 Biowin6 (MITI Non-Linear Model): 0.9162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7089 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): 5.35E+003 Pa (40.1 mm Hg) Log Koa (Koawin est ): 2.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.61E-010 Octanol/air (Koa) model: 1.93E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.03E-008 Mackay model : 4.49E-008 Octanol/air (Koa) model: 1.55E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5589 E-12 cm3/molecule-sec Half-Life = 2.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.26E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.31 Log Koc: 1.053 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.082E+000 L/mol-sec Kb Half-Life at pH 8: 23.823 hours Kb Half-Life at pH 7: 9.926 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.244 (BCF = 1.753) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 0.000528 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.152 hours Half-Life from Model Lake : 108.2 hours (4.509 days) Removal In Wastewater Treatment: Total removal: 20.41 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.53 percent Total to Air: 18.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19.4 56.3 1000 Water 47.8 360 1000 Soil 32.7 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 166 hr
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