Guajen C12H12 structure – Flashcards
Contents
| Molecular Formula | C12H12 |
| Average mass | 156.224 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 268.9±10.0 °C at 760 mmHg |
| Flash Point | 114.0±9.7 °C |
| Molar Refractivity | 53.7±0.3 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 37.5±3.0 dyne/cm |
| Molar Volume | 156.1±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 268.9±10.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.7±0.8 kJ/mol |
| Flash Point: | 114.0±9.7 °C |
| Index of Refraction: | 1.605 |
| Molar Refractivity: | 53.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.37 |
| ACD/LogD (pH 5.5): | 4.36 |
| ACD/BCF (pH 5.5): | 1203.60 |
| ACD/KOC (pH 5.5): | 5579.66 |
| ACD/LogD (pH 7.4): | 4.36 |
| ACD/BCF (pH 7.4): | 1203.60 |
| ACD/KOC (pH 7.4): | 5579.66 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 37.5±3.0 dyne/cm |
| Molar Volume: | 156.1±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) = 4.26
Log Kow (Exper. database match) = 4.40
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 266.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00173 (Modified Grain method)
MP (exp database): 105 deg C
BP (exp database): 268 deg C
VP (exp database): 1.10E-03 mm Hg at 25 deg C
Subcooled liquid VP: 0.0068 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): 12.44
log Kow used: 4.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.99 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2212 mg/L
Wat Sol (Exper. database match) = 1.99
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 : 6.41E-004 atm-m3/mole
Group Method: 4.25E-004 atm-m3/mole
Exper Database: 9.20E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.859E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (exp database)
Log Kaw used: -1.425 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.825
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7825
Biowin2 (Non-Linear Model) : 0.8748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3796
Biowin6 (MITI Non-Linear Model): 0.3432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1526
BioHC Half-Life (days) : 14.2117Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.907 Pa (0.0068 mm Hg)
Log Koa (Koawin est ): 5.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.31E-006
Octanol/air (Koa) model: 1.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00012
Mackay model : 0.000265
Octanol/air (Koa) model: 1.31E-005Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
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