Home Page Flashcards (E)-3-hexenoic acid C6H10O2 structure - Flashcards

(E)-3-hexenoic acid C6H10O2 structure – Flashcards

Flashcard maker : Anna Collins

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₁₀O₂
Average mass	114.142 Da
Density	1.0±0.1 g/cm³
Boiling Point	209.0±9.0 °C at 760 mmHg
Flash Point	106.4±13.9 °C
Molar Refractivity	31.5±0.3 cm³
Polarizability	12.5±0.5 10^-24cm³
Surface Tension	34.1±3.0 dyne/cm
Molar Volume	115.8±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

11-12 °C Alfa Aesar

12 °C Jean-Claude Bradley Open Melting Point Dataset 25605

11 °C Jean-Claude Bradley Open Melting Point Dataset 8573

11-12 °C Alfa Aesar A13428

11-12 °C (Literature) LabNetwork LN00239122

Experimental Boiling Point:

206 °C Alfa Aesar

206 °C Alfa Aesar A13428

209 °C LabNetwork LN00239122
Experimental Flash Point:

99 °C Alfa Aesar

99 °C Alfa Aesar

99 °F (37.2222 °C)
Alfa Aesar A13428

106.4 °C LabNetwork LN00239122
Experimental Gravity:

0.961 g/mL Alfa Aesar A13428
Experimental Refraction Index:

1.4398 Alfa Aesar A13428

Miscellaneous

Safety:

26-36/37/39-45 Alfa Aesar A13428

34 Alfa Aesar A13428

8 Alfa Aesar A13428

Danger Alfa Aesar A13428

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A13428

H314 Alfa Aesar A13428

P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A13428

Gas Chromatography

Retention Index (Kovats):

982 (estimated with error: 51) NIST Spectra mainlib_288530, mainlib_233606, replib_76263

Retention Index (Normal Alkane):

1969 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 1577180; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri

1909 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 1577180; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri

1948 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 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: 1577180; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 51, 2003, 6530-6536.) NIST Spectra nist ri

1924 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 1577180; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri

1930 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 1577180; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri

Retention Index (Linear):

1021 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 1577180; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri

1930 (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: 50 C; End T: 220 C; End time: 10 min; Start time: 4 min; CAS no: 1577180; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Quijano, C.E.; Linares, D.; Pino, J.A., Changes in volatile compounds of fermented cereza agria [Phyllanthus acidus (L.) Skeels] fruit, Flavour Fragr. J., 22, 2007, 392-394.) NIST Spectra nist ri

1929 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 1577180; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri

1957 (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: 1577180; 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:	1.0±0.1 g/cm³
Boiling Point:	209.0±9.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization:	49.1±6.0 kJ/mol
Flash Point:	106.4±13.9 °C
Index of Refraction:	1.456
Molar Refractivity:	31.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.60
ACD/LogD (pH 5.5):	0.63
ACD/BCF (pH 5.5):	1.01
ACD/KOC (pH 5.5):	17.78
ACD/LogD (pH 7.4):	-1.17
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	37 Å²
Polarizability:	12.5±0.5 10^-24cm³
Surface Tension:	34.1±3.0 dyne/cm
Molar Volume:	115.8±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) = 1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods)
 MP (exp database): 12 deg C
 BP (exp database): 208 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7069
 log Kow used: 1.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.50E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.121E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (KowWin est)
 Log Kaw used: -4.212 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.052
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8743
 Biowin2 (Non-Linear Model) : 0.9797
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6099 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3377 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6653
 Biowin6 (MITI Non-Linear Model): 0.7859
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5305
 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): 29.6 Pa (0.222 mm Hg)
 Log Koa (Koawin est ): 6.052
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.01E-007 
 Octanol/air (Koa) model: 2.77E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.66E-006 
 Mackay model : 8.11E-006 
 Octanol/air (Koa) model: 2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.7218 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 66.3218 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.532
 Log Koc: 0.877 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.84 (estimated)

 Volatilization from Water:
 Henry LC: 1.5E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 418.1 hours (17.42 days)
 Half-Life from Model Lake : 4651 hours (193.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.21 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.269 1.43 1000 
 Water 33.7 208 1000 
 Soil 65.9 416 1000 
 Sediment 0.0933 1.87e+003 0 
 Persistence Time: 257 hr

Click to predict properties on the Chemicalize site

(E)-3-hexenoic acid C6H10O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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