Pinacolone C6H12O structure – Flashcards
Contents
| Molecular Formula | C6H12O |
| Average mass | 100.159 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 104.9±8.0 °C at 760 mmHg |
| Flash Point | 23.9±0.0 °C |
| Molar Refractivity | 29.8±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 22.3±3.0 dyne/cm |
| Molar Volume | 124.7±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 104.9±8.0 °C at 760 mmHg |
| Vapour Pressure: | 30.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.4±0.0 kJ/mol |
| Flash Point: | 23.9±0.0 °C |
| Index of Refraction: | 1.394 |
| Molar Refractivity: | 29.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.07 |
| ACD/LogD (pH 5.5): | 1.36 |
| ACD/BCF (pH 5.5): | 6.38 |
| ACD/KOC (pH 5.5): | 131.11 |
| ACD/LogD (pH 7.4): | 1.36 |
| ACD/BCF (pH 7.4): | 6.38 |
| ACD/KOC (pH 7.4): | 131.11 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 22.3±3.0 dyne/cm |
| Molar Volume: | 124.7±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) = 1.13
Log Kow (Exper. database match) = 1.20
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 95.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -52.5 deg C
BP (exp database): 106.1 deg C
VP (exp database): 3.15E+01 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.103e+004
log Kow used: 1.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27807 mg/L
Wat Sol (Exper. database match) = 19000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.16E-004 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.18E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.015E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (exp database)
Log Kaw used: -2.050 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.250
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5228
Biowin2 (Non-Linear Model) : 0.3567
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7432 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5276 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model
