Dimethyl adipate C8H14O4 structure – Flashcards
Contents
| Molecular Formula | C8H14O4 |
| Average mass | 174.194 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 228.7±0.0 °C at 760 mmHg |
| Flash Point | 107.2±0.0 °C |
| Molar Refractivity | 42.7±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 32.4±3.0 dyne/cm |
| Molar Volume | 167.6±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 228.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±3.0 kJ/mol |
| Flash Point: | 107.2±0.0 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 42.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.03 |
| ACD/LogD (pH 5.5): | 1.16 |
| ACD/BCF (pH 5.5): | 4.47 |
| ACD/KOC (pH 5.5): | 101.73 |
| ACD/LogD (pH 7.4): | 1.16 |
| ACD/BCF (pH 7.4): | 4.47 |
| ACD/KOC (pH 7.4): | 101.73 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 32.4±3.0 dyne/cm |
| Molar Volume: | 167.6±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) = 1.39
Log Kow (Exper. database match) = 1.03
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 186.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.687 (Mean VP of Antoine & Grain methods)
MP (exp database): 10.3 deg C
BP (exp database): 115 @ 13 mm Hg deg C
VP (exp database): 6.04E-02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7749
log Kow used: 1.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6000 mg/L ( deg C)
Exper. Ref: BENNETT,SR ET AL (1984)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7098.1 mg/L
Wat Sol (Exper. database match) = 6000.00
Exper. Ref: BENNETT,SR ET AL (1984)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
EstersHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.77E-007 atm-m3/mole
Group Method: 1.28E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.032E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (exp database)
Log Kaw used: -4.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.429
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0130
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation
