Undecylic acid C11H22O2 structure – Flashcards
Contents
| Molecular Formula | C11H22O2 |
| Average mass | 186.291 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 283.3±3.0 °C at 760 mmHg |
| Flash Point | 128.2±11.9 °C |
| Molar Refractivity | 54.6±0.3 cm3 |
| Polarizability | 21.6±0.5 10-24cm3 |
| Surface Tension | 33.2±3.0 dyne/cm |
| Molar Volume | 204.7±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 283.3±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.2±3.0 kJ/mol |
| Flash Point: | 128.2±11.9 °C |
| Index of Refraction: | 1.446 |
| Molar Refractivity: | 54.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.50 |
| ACD/LogD (pH 5.5): | 3.56 |
| ACD/BCF (pH 5.5): | 193.89 |
| ACD/KOC (pH 5.5): | 900.68 |
| ACD/LogD (pH 7.4): | 1.77 |
| ACD/BCF (pH 7.4): | 3.12 |
| ACD/KOC (pH 7.4): | 14.47 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 21.6±0.5 10-24cm3 |
| Surface Tension: | 33.2±3.0 dyne/cm |
| Molar Volume: | 204.7±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) = 4.51
Log Kow (Exper. database match) = 4.42
Exper. Ref: Sangster (1993)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 294.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00521 (Modified Grain method)
MP (exp database): 28.6 deg C
BP (exp database): 280 deg C
VP (exp database): 3.81E-03 mm Hg at 25 deg C
Subcooled liquid VP: 0.00414 mm Hg (25 deg C, exp database VP )Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.39
log Kow used: 4.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 52.2 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.137 mg/L
Wat Sol (Exper. database match) = 52.20
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acidHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.01E-006 atm-m3/mole
Group Method: 6.58E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.971E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (exp database)
Log Kaw used: -3.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.963
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.9453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2336 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7842
Biowin6 (MITI Non-Linear Model): 0.8972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8595
Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with
