Home Page Flashcards 1-Methoxyhexane C7H16O structure - Flashcards

1-Methoxyhexane C7H16O structure – Flashcards

Flashcard maker : Margaret Bruce

Contents

Experimental Boiling Point:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₁₆O
Average mass	116.201 Da
Density	0.8±0.1 g/cm³
Boiling Point	125.9±3.0 °C at 760 mmHg
Flash Point	21.0±5.7 °C
Molar Refractivity	36.2±0.3 cm³
Polarizability	14.4±0.5 10^-24cm³
Surface Tension	23.2±3.0 dyne/cm
Molar Volume	150.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  126.1 °C (Oil) FooDB FDB009842

Miscellaneous

Safety:

10 Alfa Aesar A17207

3 Alfa Aesar A17207

7-33-60 Alfa Aesar A17207

DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17207

H226 Alfa Aesar A17207

P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A17207

Warning Alfa Aesar A17207

Gas Chromatography

Retention Index (Kovats):

793 (estimated with error: 68) NIST Spectra mainlib_333921, replib_152481

Retention Index (Normal Alkane):

824 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4747073; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

816 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri

818 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri

832 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.10 mm; Column length: 10 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 4747073; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 110, 2008, 751-761., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 4747073; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H.; Zawirska-Wojtasiak, R.; Wasowicz, E., Application of headspace – solid phase microextraction and multivariate analysis for plant oils differentiation, Food Chem., 83, 2003, 515-522.) NIST Spectra nist ri

826.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 4747073; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri

960 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 4747073; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

941 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri

940 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri

Retention Index (Linear):

808 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 4747073; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri

822.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 4747073; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

823 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 4747073; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

924 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 4747073; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.8±0.1 g/cm³
Boiling Point:	125.9±3.0 °C at 760 mmHg
Vapour Pressure:	14.5±0.2 mmHg at 25°C
Enthalpy of Vaporization:	34.9±0.0 kJ/mol
Flash Point:	21.0±5.7 °C
Index of Refraction:	1.397
Molar Refractivity:	36.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.58
ACD/LogD (pH 5.5):	2.82
ACD/BCF (pH 5.5):	81.25
ACD/KOC (pH 5.5):	810.36
ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 7.4):	81.25
ACD/KOC (pH 7.4):	810.36
Polar Surface Area:	9 Å²
Polarizability:	14.4±0.5 10^-24cm³
Surface Tension:	23.2±3.0 dyne/cm
Molar Volume:	150.4±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) = 2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.5 (Mean VP of Antoine & Grain methods)
 BP (exp database): 126.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 726.2
 log Kow used: 2.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1825.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.55E-003 atm-m3/mole
 Group Method: 2.68E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.053E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.52 (KowWin est)
 Log Kaw used: -0.838 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4533
 Biowin2 (Non-Linear Model) : 0.4435
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2320 (weeks )
 Biowin4 (Primary Survey Model) : 3.9394 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6158
 Biowin6 (MITI Non-Linear Model): 0.7773
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2319
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.8E+003 Pa (13.5 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-009 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-008 
 Mackay model : 1.33E-007 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.0005 E-12 cm3/molecule-sec
 Half-Life = 0.668 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.022 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.68E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.57
 Log Koc: 1.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.242 (BCF = 17.47)
 log Kow used: 2.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.336 hours
 Half-Life from Model Lake : 105 hours (4.373 days)

 Removal In Wastewater Treatment:
 Total removal: 52.77 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.00 percent
 Total to Air: 50.70 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.55 16 1000 
 Water 40.5 360 1000 
 Soil 50.7 720 1000 
 Sediment 0.291 3.24e+003 0 
 Persistence Time: 161 hr

Click to predict properties on the Chemicalize site

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1-Methoxyhexane C7H16O structure – Flashcards

Experimental Boiling Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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