Diethyl malonate C7H12O4 structure – Flashcards
Flashcard maker : Jacob Herring
Contents
| Molecular Formula | C7H12O4 |
| Average mass | 160.168 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 199.3±0.0 °C at 760 mmHg |
| Flash Point | 100.0±0.0 °C |
| Molar Refractivity | 38.0±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 32.3±3.0 dyne/cm |
| Molar Volume | 151.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 199.3±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.5±3.0 kJ/mol |
| Flash Point: | 100.0±0.0 °C |
| Index of Refraction: | 1.418 |
| Molar Refractivity: | 38.0±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.70 |
| ACD/LogD (pH 5.5): | 0.79 |
| ACD/BCF (pH 5.5): | 2.33 |
| ACD/KOC (pH 5.5): | 63.84 |
| ACD/LogD (pH 7.4): | 0.79 |
| ACD/BCF (pH 7.4): | 2.33 |
| ACD/KOC (pH 7.4): | 63.84 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 15.1±0.5 10-24cm3 |
| Surface Tension: | 32.3±3.0 dyne/cm |
| Molar Volume: | 151.0±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) = 0.90 Log Kow (Exper. database match) = 0.96 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method) Melting Pt (deg C): -83.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods) MP (exp database): -50 deg C BP (exp database): 200 deg C VP (exp database): 2.69E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.034e+004 log Kow used: 0.96 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.32e+004 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22475 mg/L Wat Sol (Exper. database match) = 23200.00 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 : 7.36E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.10E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.358E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (exp database) Log Kaw used: -4.066 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0197 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1256 (weeks ) Biowin4 (Primary Survey Model) : 4.0746 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0722 Biowin6 (MITI Non-Linear Model): 0.9840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0986 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): 35.9 Pa (0.269 mm Hg) Log Koa (Koawin est ): 5.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-008 Octanol/air (Koa) model: 2.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-006 Mackay model : 6.69E-006 Octanol/air (Koa) model: 2.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4131 E-12 cm3/molecule-sec Half-Life = 3.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.86E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.953E+000 L/mol-sec Kb Half-Life at pH 8: 1.620 days Kb Half-Life at pH 7: 16.198 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.96 (expkow database) Volatilization from Water: Henry LC: 2.1E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 354.1 hours (14.76 days) Half-Life from Model Lake : 3969 hours (165.4 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.59 75.2 1000 Water 42.2 360 1000 Soil 53.1 720 1000 Sediment 0.0839 3.24e+003 0 Persistence Time: 381 hr
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