Triacetin C9H14O6 structure – Flashcards
Flashcard maker : Will Walter
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C9H14O6 |
| Average mass | 218.204 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 258.0±0.0 °C at 760 mmHg |
| Flash Point | 148.9±0.0 °C |
| Molar Refractivity | 49.0±0.3 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 36.5±3.0 dyne/cm |
| Molar Volume | 187.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 258.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.6±3.0 kJ/mol |
| Flash Point: | 148.9±0.0 °C |
| Index of Refraction: | 1.435 |
| Molar Refractivity: | 49.0±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.24 |
| ACD/LogD (pH 5.5): | 0.35 |
| ACD/BCF (pH 5.5): | 1.09 |
| ACD/KOC (pH 5.5): | 36.97 |
| ACD/LogD (pH 7.4): | 0.35 |
| ACD/BCF (pH 7.4): | 1.09 |
| ACD/KOC (pH 7.4): | 36.97 |
| Polar Surface Area: | 79 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 36.5±3.0 dyne/cm |
| Molar Volume: | 187.9±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) = 0.36 Log Kow (Exper. database match) = 0.25 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.15 (Adapted Stein & Brown method) Melting Pt (deg C): -37.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00524 (Modified Grain method) MP (exp database): 78 deg C BP (exp database): 259 deg C VP (exp database): 2.48E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00829 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.152e+004 log Kow used: 0.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.8e+004 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56100 mg/L Wat Sol (Exper. database match) = 58000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-009 atm-m3/mole Group Method: 5.11E-011 atm-m3/mole Exper Database: 1.23E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.991E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (exp database) Log Kaw used: -6.299 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1662 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1376 (weeks ) Biowin4 (Primary Survey Model) : 4.2198 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1436 Biowin6 (MITI Non-Linear Model): 0.9877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9991 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): 1.11 Pa (0.00829 mm Hg) Log Koa (Koawin est ): 6.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E-006 Octanol/air (Koa) model: 8.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.8E-005 Mackay model : 0.000217 Octanol/air (Koa) model: 6.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4987 E-12 cm3/molecule-sec Half-Life = 1.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.06 Log Koc: 1.682 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.172E-001 L/mol-sec Kb Half-Life at pH 8: 12.997 days Kb Half-Life at pH 7: 129.965 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.25 (expkow database) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.032E+004 hours (2930 days) Half-Life from Model Lake : 7.672E+005 hours (3.197E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.264 30.2 1000 Water 38.8 360 1000 Soil 60.8 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 553 hr
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