Chemical Properties of Allyl chloride (CAS 107-05-1)

InChI

InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2

InChI Key

OSDWBNJEKMUWAV-UHFFFAOYSA-N

Formula

C3H5Cl

SMILES

C=CCCl

Molecular Weight¹

76.53

CAS

107-05-1

Other Names

• 1-Chloro-2-propene
• 1-Chloropropene-2
• 1-propene, 3-chloro-
• 2-Propenyl chloride
• 3-Chloro-1-propylene
• 3-Chloropropene-1
• 3-Chlorpropen
• 3-chloro-1-propene
• 3-chloropropene
• 3-chloropropene (allyl chloride)
• 3-chloropropylene
• Allile(cloruro di)
• Allylchlorid
• Allyle(chlorure d')
• CH2=CHCH2Cl
• Chlorallylene
• Chloroallylene
• NCI-C04615
• NSC 20939
• UN 1100
• propene, 3-chloro-
• «alpha»-Chloropropylene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.1757		Relay (1.0) Calculated Property
ΔfG°	50.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-5.60	kJ/mol	NIST
ΔfusH°	6.44	kJ/mol	Joback Calculated Property
ΔvapH°	29.90	kJ/mol	NIST
IE	[9.90; 10.34]	eV
IE	10.05 ± 0.01	eV	NIST
IE	10.05	eV	NIST
IE	9.90	eV	NIST
IE	10.04 ± 0.01	eV	NIST
IE	10.05	eV	NIST
IE	10.05	eV	NIST
IE	10.34	eV	NIST
IE	10.20	eV	NIST
IE	10.34	eV	NIST
IE	10.05	eV	NIST
log10WS	-1.36		Aq. Solubility Prediction
logPoct/wat	1.411		Crippen Calculated Property
McVol	61.070	ml/mol	McGowan Calculated Property
Pc	4438.52	kPa	Joback Calculated Property
Inp	[495.00; 526.00]
Inp	516.00		NIST
Inp	495.00		NIST
Inp	500.00		NIST
Inp	526.00		NIST
Inp	498.00		NIST
Inp	526.00		NIST
Inp	526.00		NIST
Tboil	[317.45; 318.90]	K
Tboil	318.30	K	KDB
Tboil	318.20	K	NIST
Tboil	318.00	K	NIST
Tboil	318.30 ± 0.40	K	NIST
Tboil	318.30 ± 0.30	K	NIST
Tboil	318.15 ± 0.30	K	NIST
Tboil	Outlier 317.45 ± 0.50	K	NIST
Tboil	318.30 ± 0.30	K	NIST
Tboil	318.30 ± 0.50	K	NIST
Tboil	318.25 ± 0.20	K	NIST
Tboil	Outlier 318.90 ± 0.50	K	NIST
Tboil	317.75 ± 0.30	K	NIST
Tboil	318.60 ± 0.50	K	NIST
Tc	514.00	K	KDB
Tfus	[136.75; 138.65]	K
Tfus	138.60	K	KDB
Tfus	138.53	K	Aq. Solubility Prediction
Tfus	138.65 ± 0.50	K	NIST
Tfus	136.75 ± 0.40	K	NIST
Vc	0.221	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[125.00; 126.00]	J/mol×K	[298.00; 310.00]
Cp,liquid	125.10	J/mol×K	298.00	NIST
Cp,liquid	125.00	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	126.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔvapH	[30.00; 33.10]	kJ/mol	[260.50; 301.50]
ΔvapH	33.10	kJ/mol	260.50	NIST
ΔvapH	30.00	kJ/mol	301.50	NIST
Pvap	[55.00; 489.25]	kPa	[298.88; 373.10]
Pvap	55.00	kPa	298.88	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	75.00	kPa	308.19	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	90.00	kPa	313.35	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	125.00	kPa	323.13	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	126.00	kPa	323.19	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	126.00	kPa	323.75	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	164.65	kPa	333.15	Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
Pvap	173.00	kPa	333.47	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	228.00	kPa	343.12	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	233.00	kPa	343.83	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	294.00	kPa	352.30	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	301.00	kPa	353.05	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	389.00	kPa	363.03	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	454.00	kPa	369.15	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	489.25	kPa	373.10	Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
n0	1.41550		293.00	Liquid-Liquid Equilibria for the Epichlorohydrin + Water + Methanol and Allyl Chloride + Water + Methanol Systems

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[72.72; 153.86]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.00610e+01
Coefficient B			2.75600e-01
Coefficient C			-1.82700e-04
Coefficient D			5.09000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	72.72	J/mol×K	273.00	Calculated Property
Cp,gas	86.95	J/mol×K	353.78	Calculated Property
Cp,gas	99.50	J/mol×K	434.56	Calculated Property
Cp,gas	110.53	J/mol×K	515.33	Calculated Property
Cp,gas	120.21	J/mol×K	596.11	Calculated Property
Cp,gas	128.69	J/mol×K	676.89	Calculated Property
Cp,gas	136.13	J/mol×K	757.67	Calculated Property
Cp,gas	142.70	J/mol×K	838.44	Calculated Property
Cp,gas	148.56	J/mol×K	919.22	Calculated Property
Cp,gas	153.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037074; 0.0001640]	Pa×s	[138.13; 359.80]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.06584e+01
Coefficient B			6.99080e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			138.13
Temperature range, max.			359.80
η	0.0037074	Pa×s	138.13	Calculated Property
η	0.0017237	Pa×s	162.76	Calculated Property
η	0.0009802	Pa×s	187.39	Calculated Property
η	0.0006355	Pa×s	212.02	Calculated Property
η	0.0004509	Pa×s	236.65	Calculated Property
η	0.0003413	Pa×s	261.28	Calculated Property
η	0.0002710	Pa×s	285.91	Calculated Property
η	0.0002233	Pa×s	310.54	Calculated Property
η	0.0001892	Pa×s	335.17	Calculated Property
η	0.0001640	Pa×s	359.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 4739.62]	kPa	[230.74; 514.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38315e+01
Coefficient B			-2.52007e+03
Coefficient C			-4.46710e+01
Temperature range, min.			230.74
Temperature range, max.			514.15
Pvap	1.33	kPa	230.74	Calculated Property
Pvap	9.47	kPa	262.23	Calculated Property
Pvap	40.97	kPa	293.72	Calculated Property
Pvap	127.56	kPa	325.21	Calculated Property
Pvap	315.80	kPa	356.70	Calculated Property
Pvap	662.13	kPa	388.19	Calculated Property
Pvap	1225.97	kPa	419.68	Calculated Property
Pvap	2063.30	kPa	451.17	Calculated Property
Pvap	3222.09	kPa	482.66	Calculated Property
Pvap	4739.62	kPa	514.15	Calculated Property
Pvap	[3.32e-05; 4507.77]	kPa	[138.65; 514.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			3.00180e+01
Coefficient B			-4.11134e+03
Coefficient C			-2.16341e+00
Coefficient D			-3.89227e-07
Coefficient E			0.00000e+00
Temperature range, min.			138.65
Temperature range, max.			514.15
Pvap	3.32e-05	kPa	138.65	Calculated Property
Pvap	0.02	kPa	180.37	Calculated Property
Pvap	0.82	kPa	222.09	Calculated Property
Pvap	10.44	kPa	263.82	Calculated Property
Pvap	63.21	kPa	305.54	Calculated Property
Pvap	238.79	kPa	347.26	Calculated Property
Pvap	657.23	kPa	388.98	Calculated Property
Pvap	1448.31	kPa	430.71	Calculated Property
Pvap	2714.80	kPa	472.43	Calculated Property
Pvap	4507.77	kPa	514.15	Calculated Property
Pvap	[29.10; 97.61]	kPa	[286.40; 317.10]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			9.76487e+00
Coefficient B			-8.40722e+02
Coefficient C			-1.54919e+02
Reference			Joffe and Jampolskaja, 1944
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			286.40
Temperature range, max.			317.10
Pvap	29.10	kPa	286.40	Calculated Property
Pvap	34.20	kPa	289.81	Calculated Property
Pvap	39.89	kPa	293.22	Calculated Property
Pvap	46.17	kPa	296.63	Calculated Property
Pvap	53.08	kPa	300.04	Calculated Property
Pvap	60.63	kPa	303.46	Calculated Property
Pvap	68.85	kPa	306.87	Calculated Property
Pvap	77.74	kPa	310.28	Calculated Property
Pvap	87.33	kPa	313.69	Calculated Property
Pvap	97.61	kPa	317.10	Calculated Property

Similar Compounds

Find more compounds similar to Allyl chloride.

Mixtures

• 1,5-Hexadiene + Allyl chloride
• Allyl chloride + Water
• Allyl chloride + Methyl Alcohol + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Liquid-Liquid Equilibria for the Epichlorohydrin + Water + Methanol and Allyl Chloride + Water + Methanol Systems
• Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.