Hexane C6H14 structure – Flashcards
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:
- 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 | 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 |
- 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: | 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 CWater 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 OrganicsHenrys 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/moleLog 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): 2.400Probability 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