Hexane C6H14 structure

C6H14 structure
Molecular Formula C6H14
Average mass 86.175 Da
Density 0.7±0.1 g/cm3
Boiling Point 68.5±3.0 °C at 760 mmHg
Flash Point -23.3±0.0 °C
Molar Refractivity 29.8±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 20.3±3.0 dyne/cm
Molar Volume 127.6±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 68.5±3.0 °C at 760 mmHg
Vapour Pressure: 150.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±0.0 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.384
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.21
ACD/KOC (pH 5.5): 2277.53
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.21
ACD/KOC (pH 7.4): 2277.53
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 20.3±3.0 dyne/cm
Molar Volume: 127.6±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) = 3.29
Log Kow (Exper. database match) = 3.90
Exper. Ref: Hansch,C et al. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 71.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -93.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 150 (Mean VP of Antoine & Grain methods)
MP (exp database): -95.3 deg C
BP (exp database): 68.7 deg C
VP (exp database): 1.51E+02 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.24
log Kow used: 3.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9.5 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.811 mg/L
Wat Sol (Exper. database match) = 9.50
Exper. Ref: MCAULIFFE,C (1966)

ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.71E+000 atm-m3/mole
Group Method: 1.69E+000 atm-m3/mole
Exper Database: 1.80E+00 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.866E-001 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (exp database)
Log Kaw used: 1.867 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.033
Log Koa (experimental database): 2.400

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9741
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )
Biowin4 (Primary Survey Mo

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