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allyl chloride C3H5Cl structure – Flashcards

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Molecular Formula	C₃H₅Cl
Average mass	76.525 Da
Density	0.9±0.1 g/cm³
Boiling Point	41.6±9.0 °C at 760 mmHg
Flash Point	-28.9±0.0 °C
Molar Refractivity	20.5±0.3 cm³
Polarizability	8.1±0.5 10^-24cm³
Surface Tension	20.1±3.0 dyne/cm
Molar Volume	84.5±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-130 °C SynQuest

-135 °C Alfa Aesar

-134 °C Oxford University Chemical Safety Data (No longer updated) More details

-134 °C Jean-Claude Bradley Open Melting Point Dataset 15374

-134.5 °C Jean-Claude Bradley Open Melting Point Dataset 26465

-135 °C Jean-Claude Bradley Open Melting Point Dataset 13170, 6350

-135 °C Alfa Aesar A14330

-130 °C SynQuest 155, 1300-5-10

-130 °C Oakwood 094723

Experimental Boiling Point:

44-46 °C Alfa Aesar

113 F (45 °C)
NIOSH UC7350000

44-46 °C Oxford University Chemical Safety Data (No longer updated) More details

44-46 °C Alfa Aesar A14330

44-46 °C SynQuest 155, 1300-5-10

44-46 °C Oakwood 094723

Experimental Ionization Potent:

10.05 Ev NIOSH UC7350000
Experimental Vapor Pressure:

295 mmHg NIOSH UC7350000

5.71 mmHg SynQuest

5.71 °C SynQuest 155

5.71 mmHg SynQuest 155, 1300-5-10

Experimental Flash Point:

-28 °C Alfa Aesar

-25 F (-31.6667 °C)
NIOSH UC7350000

-31 °C Oxford University Chemical Safety Data (No longer updated) More details

-28 °C Alfa Aesar

-28 °F (-33.3333 °C)
Alfa Aesar A14330

-28 °C SynQuest 155, 1300-5-10

-31 °C Oakwood 094723

Experimental Gravity:

20 g/mL Merck Millipore 1852

20 g/l Merck Millipore 1852, 800257

20 g/mL SynQuest 1300-5-10

0.939 g/mL Alfa Aesar A14330

0.939 g/mL SynQuest 1300-5-10

0.939 g/mL Oakwood 094723
Experimental Refraction Index:

1.415 Alfa Aesar A14330

1.4135 SynQuest 155, 1300-5-10
Experimental Solubility:

0.4% NIOSH UC7350000

Miscellaneous

Appearance:

Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor. NIOSH UC7350000

colourless, light yellow or amber liquid with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable, but reacts vigorously or violently with a wide variety of materials.Highly flammable. Incompatible with strong oxidizing agents, acids, amines,peroxides, chlorides of iron and aluminium, BF3,
aromatic hydrocarbons, Lewis acids, metals,caustics, ammonia, ferric chloride, ethylene imine, ethylenediamine. Heat and light sensitive. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 7800 mg kg-1, IPR-MUS LD50 155 mg kg-1, SKN-RBT LD50 2066 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

11-20/21/22-36/37/38-40-48/20-68-50 Alfa Aesar A14330

16-25-26-36/37-46-61 Alfa Aesar A14330

2-16-25-26-36/37-46-61 Alfa Aesar A14330

3 Alfa Aesar A14330

Danger Alfa Aesar A14330

DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14330

H225-H341-H351-H373-H400-H302-H312-H332-H315-H319-H335 Alfa Aesar A14330

highly Flammable/Irritant/Harmful/Very toxic to aquatic life SynQuest 1300-5-10, 155

P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14330

R11,R18,R20/21/22,RR36/37/38,R40,R48,R50,R68 SynQuest 1300-5-10, 155

S16,S23,S24/25,S29,S33,S36/37,S45,S61 SynQuest 1300-5-10, 155

Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UC7350000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UC7350000
Symptoms:

Irritation eyes, skin, nose, mucous membrane; pulmonary edema; in animals: liver, kidney injury NIOSH UC7350000
Target Organs:

Eyes, skin, respiratory system, liver, kidneys NIOSH UC7350000
Incompatibility:

Strong oxidizers, acids, amines, iron & aluminum chlorides, magnesium, zinc NIOSH UC7350000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH UC7350000
Exposure Limits:

NIOSH REL : TWA 1 ppm (3 mg/m 3 ) ST 2 ppm (6 mg/m 3 ) OSHA PEL ?: TWA 1 ppm (3 mg/m 3 ) NIOSH UC7350000

Gas Chromatography

Retention Index (Kovats):

535 (estimated with error: 72) NIST Spectra mainlib_291300, replib_379, replib_154987, replib_230173

Retention Index (Normal Alkane):

526 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 107051; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107051; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

527.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 107051; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

518.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107051; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

524.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 107051; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

498 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 107051; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri

495 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107051; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri

500 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107051; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri

813.7 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 107051; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

Retention Index (Linear):

516 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 107051; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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:	41.6±9.0 °C at 760 mmHg
Vapour Pressure:	416.7±0.1 mmHg at 25°C
Enthalpy of Vaporization:	27.4±3.0 kJ/mol
Flash Point:	-28.9±0.0 °C
Index of Refraction:	1.401
Molar Refractivity:	20.5±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.65
ACD/LogD (pH 5.5):	1.89
ACD/BCF (pH 5.5):	16.06
ACD/KOC (pH 5.5):	253.93
ACD/LogD (pH 7.4):	1.89
ACD/BCF (pH 7.4):	16.06
ACD/KOC (pH 7.4):	253.93
Polar Surface Area:	0 Å²
Polarizability:	8.1±0.5 10^-24cm³
Surface Tension:	20.1±3.0 dyne/cm
Molar Volume:	84.5±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) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 61.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -99.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 355 (Mean VP of Antoine & Grain methods)
 MP (exp database): -134.5 deg C
 BP (exp database): 45.1 deg C
 VP (exp database): 3.68E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2968
 log Kow used: 1.93 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3370 mg/L (25 deg C)
 Exper. Ref: DILLING,WL (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2919.6 mg/L
 Wat Sol (Exper. database match) = 3370.00
 Exper. Ref: DILLING,WL (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.41E-002 atm-m3/mole
 Group Method: 9.30E-003 atm-m3/mole
 Exper Database: 1.10E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.204E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -0.347 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.277
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5997
 Biowin2 (Non-Linear Model) : 0.5173
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8569 (weeks )
 Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5535
 Biowin6 (MITI Non-Linear Model): 0.5479
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6268
 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): 4.91E+004 Pa (368 mm Hg)
 Log Koa (Koawin est ): 2.277
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.11E-011 
 Octanol/air (Koa) model: 4.65E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.21E-009 
 Mackay model : 4.89E-009 
 Octanol/air (Koa) model: 3.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.3429 E-12 cm3/molecule-sec
 Half-Life = 0.526 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.309 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.157500 E-17 cm3/molecule-sec
 Half-Life = 7.276 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 3.55E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.788 (BCF = 6.136)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 0.011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.9393 hours (56.36 min)
 Half-Life from Model Lake : 83.6 hours (3.483 days)

 Removal In Wastewater Treatment:
 Total removal: 81.22 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.76 percent
 Total to Air: 80.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.9 13.9 1000 
 Water 73.5 360 1000 
 Soil 10.4 720 1000 
 Sediment 0.241 3.24e+003 0 
 Persistence Time: 85 hr

Click to predict properties on the Chemicalize site

allyl chloride C3H5Cl structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Ionization Potent:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

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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