Heptane C7H16 structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C7H16 |
| Average mass | 100.202 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 98.8±3.0 °C at 760 mmHg |
| Flash Point | -1.1±0.0 °C |
| Molar Refractivity | 34.5±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 21.6±3.0 dyne/cm |
| Molar Volume | 144.1±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 98.8±3.0 °C at 760 mmHg |
| Vapour Pressure: | 45.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.8±0.0 kJ/mol |
| Flash Point: | -1.1±0.0 °C |
| Index of Refraction: | 1.394 |
| Molar Refractivity: | 34.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.47 |
| ACD/LogD (pH 5.5): | 4.48 |
| ACD/BCF (pH 5.5): | 1501.91 |
| ACD/KOC (pH 5.5): | 6537.92 |
| ACD/LogD (pH 7.4): | 4.48 |
| ACD/BCF (pH 7.4): | 1501.91 |
| ACD/KOC (pH 7.4): | 6537.92 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 21.6±3.0 dyne/cm |
| Molar Volume: | 144.1±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) = 3.78 Log Kow (Exper. database match) = 4.66 Exper. Ref: Miller,MM et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.16 (Adapted Stein & Brown method) Melting Pt (deg C): -81.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 45.9 (Mean VP of Antoine & Grain methods) MP (exp database): -90.6 deg C BP (exp database): 98.5 deg C VP (exp database): 4.60E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.554 log Kow used: 4.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.4 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6374 mg/L Wat Sol (Exper. database match) = 3.40 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E+000 atm-m3/mole Group Method: 2.39E+000 atm-m3/mole Exper Database: 2.00E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.703E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (exp database) Log Kaw used: 1.913 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.747 Log Koa (experimental database): 2.950 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8083 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2761 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9722 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6619 Biowin6 (MITI Non-Linear Model): 0.8605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4892 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7385 BioHC Half-Life (days) : 5.4758 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.13E+003 Pa (46 mm Hg) Log Koa (Exp database): 2.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89E-010 Octanol/air (Koa) model: 2.19E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-008 Mackay model : 3.91E-008 Octanol/air (Koa) model: 1.75E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8713 E-12 cm3/molecule-sec Half-Life = 1.557 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.84E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 2.888 (BCF = 773) log Kow used: 4.66 (expkow database) Volatilization from Water: Henry LC: 2 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.022 hours Half-Life from Model Lake : 95.09 hours (3.962 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.91 percent Total biodegradation: 0.12 percent Total sludge adsorption: 38.71 percent Total to Air: 61.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23.8 35.9 1000 Water 44.8 208 1000 Soil 16.1 416 1000 Sediment 15.2 1.87e+003 0 Persistence Time: 108 hr
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