Resorcinol C6H6O2 structure – Flashcards
Flashcard maker : Marguerite Castillo
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H6O2 |
| Average mass | 110.111 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 280.0±0.0 °C at 760 mmHg |
| Flash Point | 131.9±12.8 °C |
| Molar Refractivity | 30.0±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 57.2±3.0 dyne/cm |
| Molar Volume | 86.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 280.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.0±3.0 kJ/mol |
| Flash Point: | 131.9±12.8 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 30.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.76 |
| ACD/LogD (pH 5.5): | 0.87 |
| ACD/BCF (pH 5.5): | 2.69 |
| ACD/KOC (pH 5.5): | 70.61 |
| ACD/LogD (pH 7.4): | 0.86 |
| ACD/BCF (pH 7.4): | 2.66 |
| ACD/KOC (pH 7.4): | 69.99 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 57.2±3.0 dyne/cm |
| Molar Volume: | 86.3±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) = 1.03 Log Kow (Exper. database match) = 0.80 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.69 (Adapted Stein & Brown method) Melting Pt (deg C): 45.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00012 (Modified Grain method) MP (exp database): 111 deg C BP (exp database): 280 deg C VP (exp database): 4.89E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00347 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): 8.571e+004 log Kow used: 0.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7.17e+005 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1003e+005 mg/L Wat Sol (Exper. database match) = 717000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-011 atm-m3/mole Group Method: 8.10E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.028E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (exp database) Log Kaw used: -8.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9267 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0686 (weeks ) Biowin4 (Primary Survey Model) : 3.7683 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5459 Biowin6 (MITI Non-Linear Model): 0.6909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6158 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): 0.463 Pa (0.00347 mm Hg) Log Koa (Koawin est ): 9.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-006 Octanol/air (Koa) model: 0.00065 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000234 Mackay model : 0.000518 Octanol/air (Koa) model: 0.0494 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 0.500 (BCF = 3.162) log Kow used: 0.80 (expkow database) Volatilization from Water: Henry LC: 8.1E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.585E+006 hours (3.16E+005 days) Half-Life from Model Lake : 8.274E+007 hours (3.448E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00183 1.28 1000 Water 36.1 360 1000 Soil 63.8 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 595 hr
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