Thiophenol C6H6S structure – Flashcards
Flashcard maker : Brandon Ruffin
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C6H6S |
| Average mass | 110.177 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 169.1±0.0 °C at 760 mmHg |
| Flash Point | 50.6±0.0 °C |
| Molar Refractivity | 34.4±0.3 cm3 |
| Polarizability | 13.6±0.5 10-24cm3 |
| Surface Tension | 39.5±3.0 dyne/cm |
| Molar Volume | 102.0±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 169.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.9±0.0 kJ/mol |
| Flash Point: | 50.6±0.0 °C |
| Index of Refraction: | 1.590 |
| Molar Refractivity: | 34.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.52 |
| ACD/LogD (pH 5.5): | 2.28 |
| ACD/BCF (pH 5.5): | 31.08 |
| ACD/KOC (pH 5.5): | 398.85 |
| ACD/LogD (pH 7.4): | 1.46 |
| ACD/BCF (pH 7.4): | 4.72 |
| ACD/KOC (pH 7.4): | 60.57 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 13.6±0.5 10-24cm3 |
| Surface Tension: | 39.5±3.0 dyne/cm |
| Molar Volume: | 102.0±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) = 2.69 Log Kow (Exper. database match) = 2.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.14 (Adapted Stein & Brown method) Melting Pt (deg C): -31.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods) MP (exp database): -14.9 deg C BP (exp database): 169.1 deg C VP (exp database): 1.93E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 765.5 log Kow used: 2.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 835 mg/L (25 deg C) Exper. Ref: WAKITA,K ET AL (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.88 mg/L Wat Sol (Exper. database match) = 835.00 Exper. Ref: WAKITA,K ET AL (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-004 atm-m3/mole Group Method: 3.38E-004 atm-m3/mole Exper Database: 3.35E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.087E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (exp database) Log Kaw used: -1.863 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8232 Biowin2 (Non-Linear Model) : 0.9624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9777 (weeks ) Biowin4 (Primary Survey Model) : 3.6937 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4255 Biowin6 (MITI Non-Linear Model): 0.4864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 257 Pa (1.93 mm Hg) Log Koa (Koawin est ): 4.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-008 Octanol/air (Koa) model: 5.93E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.21E-007 Mackay model : 9.33E-007 Octanol/air (Koa) model: 4.74E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3188 E-12 cm3/molecule-sec Half-Life = 0.945 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.77E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.240 (BCF = 17.39) log Kow used: 2.52 (expkow database) Volatilization from Water: Henry LC: 0.000335 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.905 hours Half-Life from Model Lake : 119.7 hours (4.988 days) Removal In Wastewater Treatment: Total removal: 16.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.78 percent Total to Air: 13.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.09 22.9 1000 Water 24.6 360 1000 Soil 71.1 720 1000 Sediment 0.177 3.24e+003 0 Persistence Time: 328 hr
