2,2-DIMETHYLHEPTANE C9H20 structure – Flashcards
Contents
| Molecular Formula | C9H20 |
| Average mass | 128.255 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 132.0±7.0 °C at 760 mmHg |
| Flash Point | 24.4±11.7 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 22.4±3.0 dyne/cm |
| Molar Volume | 177.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 132.0±7.0 °C at 760 mmHg |
| Vapour Pressure: | 11.1±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.4±0.8 kJ/mol |
| Flash Point: | 24.4±11.7 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.17 |
| ACD/LogD (pH 5.5): | 4.74 |
| ACD/BCF (pH 5.5): | 2356.29 |
| ACD/KOC (pH 5.5): | 9024.79 |
| ACD/LogD (pH 7.4): | 4.74 |
| ACD/BCF (pH 7.4): | 2356.29 |
| ACD/KOC (pH 7.4): | 9024.79 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 22.4±3.0 dyne/cm |
| Molar Volume: | 177.1±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) = 4.65Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 119.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.9 (Mean VP of Antoine & Grain methods)
MP (exp database): -113 deg C
BP (exp database): 132.7 deg C
VP (exp database): 1.08E+01 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.898
log Kow used: 4.65 (estimated)
no-melting pt equation usedWater Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.70066 mg/LECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.00E+000 atm-m3/mole
Group Method: 5.73E+000 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.348E-001 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: 2.214 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.436
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6110
Biowin2 (Non-Linear Model) : 0.7872
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0020 (weeks )
Biowin4 (Primary Survey Model) : 3.7783 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5975
Biowin6 (MITI Non-Linear Model): 0.7345
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0302
Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0424
BioHC Half-Life (days) : 11.0244Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44E+003 Pa (10.8 mm Hg)
Log Koa (Koawin est ): 2.436
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-009
Octanol/air (Koa) model: 6.7E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-008
Mackay model : 1.67E-007
Octanol/air (Koa) model: 5.36E-009Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0571 E-12 cm3/molecule-sec
Half-Life = 1.766 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.190 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.21E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
