Home Page Flashcards sec-Amyl acetate C7H14O2 structure - Flashcards

sec-Amyl acetate C7H14O2 structure – Flashcards

Flashcard maker : Sean Hill

Molecular Formula	C₇H₁₄O₂
Average mass	130.185 Da
Density	0.9±0.1 g/cm³
Boiling Point	130.5±0.0 °C at 760 mmHg
Flash Point	33.4±8.3 °C
Molar Refractivity	36.2±0.3 cm³
Polarizability	14.4±0.5 10^-24cm³
Surface Tension	25.6±3.0 dyne/cm
Molar Volume	147.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -100 °C Jean-Claude Bradley Open Melting Point Dataset 19098
- Experimental Boiling Point:
  
  249 F (120.5556 °C)
  NIOSH AJ2100000
  
  135 °C Food and Agriculture Organization of the United Nations 1-Methylbutyl acetate
  
  130 °C Biosynth Q-200307
  
  133.5 °C FooDB FDB008232
- Experimental Vapor Pressure:
  
  7 mmHg NIOSH AJ2100000
- Experimental Flash Point:
  
  89 F (31.6667 °C)
  NIOSH AJ2100000
  
  33 °C Biosynth Q-200307
- Experimental Freezing Point:
  
  -109 F (-78.3333 °C)
  NIOSH AJ2100000
- Experimental Gravity:
  
  0.879 g/mL Biosynth Q-200307
  
  33 g/mL Biosynth Q-200307
- Experimental Refraction Index:
  
  1.369-1.4 Food and Agriculture Organization of the United Nations 1-Methylbutyl acetate
- Experimental Solubility:
  
  Slight NIOSH AJ2100000
Miscellaneous
- Appearance:
  
  Clear colourless to slightly yellow liquid; herbaceous odour Food and Agriculture Organization of the United Nations 1-Methylbutyl acetate
  
  Colorless liquid with a mild odor. NIOSH AJ2100000
- Safety:
  
  GHS07 Biosynth Q-200307
  
  H319 Biosynth Q-200307
  
  P305+P351+P338 Biosynth Q-200307
  
  Warning Biosynth Q-200307
- First-Aid:
  
  Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AJ2100000
- Exposure Routes:
  
  inhalation, ingestion, skin and/or eye contact NIOSH AJ2100000
- Symptoms:
  
  Irritation eyes, skin, nose; narcosis; dermatitis; possible kidney, liver injury; possible central nervous system depression NIOSH AJ2100000
- Target Organs:
  
  Eyes, skin, respiratory system, kidneys, liver, central nervous system NIOSH AJ2100000
- Incompatibility:
  
  Nitrates; strong oxidizers, alkalis & acids NIOSH AJ2100000
- Personal Protection:
  
  Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH AJ2100000
- Exposure Limits:
  
  NIOSH REL : TWA 125 ppm (650 mg/m 3 ) OSHA PEL : TWA 125 ppm (650 mg/m 3 ) NIOSH AJ2100000

Gas Chromatography

Retention Index (Kovats):

820 (estimated with error: 47) NIST Spectra mainlib_352311, replib_53509, replib_234779

840 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 53496154; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

1080 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 53496154; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

Retention Index (Normal Alkane):

879 (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: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 53496154; Active phase: HP-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 48, 2002, 975-979.) NIST Spectra nist ri

1074 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 53496154; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Strohalm, H.; Dregus, M.; Wahl, A.; Engel, K.-H., Enantioselective analysis of secondary alcohols and their esters in purple and yellow passion fruits, J. Agric. Food Chem., 55, 2007, 10339-10344.) NIST Spectra nist ri

Retention Index (Linear):

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: 2 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 53496154; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri

1055 (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: 53496154; Active phase: AT-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri

1075 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 53496154; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T., Volatile chemicals identified in fresh and cooked breadfruit, J. Agric. Food Chem., 42, 1994, 975-976.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	130.5±0.0 °C at 760 mmHg
Vapour Pressure:	9.7±0.2 mmHg at 25°C
Enthalpy of Vaporization:	36.8±3.0 kJ/mol
Flash Point:	33.4±8.3 °C
Index of Refraction:	1.404
Molar Refractivity:	36.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.12
ACD/LogD (pH 5.5):	2.02
ACD/BCF (pH 5.5):	20.08
ACD/KOC (pH 5.5):	297.92
ACD/LogD (pH 7.4):	2.02
ACD/BCF (pH 7.4):	20.08
ACD/KOC (pH 7.4):	297.92
Polar Surface Area:	26 Å²
Polarizability:	14.4±0.5 10^-24cm³
Surface Tension:	25.6±3.0 dyne/cm
Molar Volume:	147.9±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) = 2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 134.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.78 (Mean VP of Antoine & Grain methods)
 MP (exp database): -100 deg C
 BP (exp database): 130.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1070
 log Kow used: 2.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2361.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.45E-004 atm-m3/mole
 Group Method: 7.39E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.566E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.26 (KowWin est)
 Log Kaw used: -1.652 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.912
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8597
 Biowin2 (Non-Linear Model) : 0.9947
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0517 (weeks )
 Biowin4 (Primary Survey Model) : 3.8889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7180
 Biowin6 (MITI Non-Linear Model): 0.8840
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6553
 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): 1.21E+003 Pa (9.06 mm Hg)
 Log Koa (Koawin est ): 3.912
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.48E-009 
 Octanol/air (Koa) model: 2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.97E-008 
 Mackay model : 1.99E-007 
 Octanol/air (Koa) model: 1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7565 E-12 cm3/molecule-sec
 Half-Life = 1.583 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.997 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.44E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 33.78
 Log Koc: 1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.177E-002 L/mol-sec
 Kb Half-Life at pH 8: 129.862 days 
 Kb Half-Life at pH 7: 3.555 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.043 (BCF = 11.05)
 log Kow used: 2.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.000739 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.068 hours
 Half-Life from Model Lake : 118.2 hours (4.927 days)

 Removal In Wastewater Treatment:
 Total removal: 25.87 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.04 percent
 Total to Air: 23.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.2 38 1000 
 Water 32.1 360 1000 
 Soil 57.5 720 1000 
 Sediment 0.156 3.24e+003 0 
 Persistence Time: 228 hr

Click to predict properties on the Chemicalize site

sec-Amyl acetate C7H14O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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