Chemical Properties of Allyl acetate (CAS 591-87-7)

InChI

InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

InChI Key

FWZUNOYOVVKUNF-UHFFFAOYSA-N

Formula

C5H8O2

SMILES

C=CCOC(C)=O

Molecular Weight¹

100.12

CAS

591-87-7

Other Names

• 2-Propenyl acetate
• 2-Propenyl ester of acetic acid
• 2-Propenyl ethanoate
• 3-Acetoxy-1-propene
• 3-Acetoxypropene
• Acetic acid, 2-propen-1-yl ester
• Acetic acid, 2-propenyl ester
• Acetic acid, allyl ester
• CH2=C(CH3)OC(=O)CH3
• NSC 7612
• UN 2333

• 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).
• 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).
• I_np : Non-polar retention indices.
• I : 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	0.3326		Relay (1.0) Calculated Property
ΔfG°	-231.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-333.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.79	kJ/mol	Joback Calculated Property
ΔvapH°	40.01	kJ/mol	Relay (1.0) Calculated Property
IE	[9.74; 9.81]	eV
IE	9.80	eV	NIST
IE	9.81	eV	NIST
IE	9.74 ± 0.05	eV	NIST
log10WS	-0.54		Relay (1.0) Calculated Property
logPoct/wat	0.735		Crippen Calculated Property
McVol	84.450	ml/mol	McGowan Calculated Property
Pc	3668.65	kPa	Joback Calculated Property
Inp	[656.00; 681.00]
Inp	670.00		NIST
Inp	680.00		NIST
Inp	658.00		NIST
Inp	681.00		NIST
Inp	675.00		NIST
Inp	675.00		NIST
Inp	656.00		NIST
Inp	670.00		NIST
Inp	670.00		NIST
I	[1010.00; 1025.00]
I	1023.00		NIST
I	1014.00		NIST
I	1010.00		NIST
I	1010.00		NIST
I	1025.00		NIST
I	1023.00		NIST
I	1010.00		NIST
Tboil	[376.70; 378.00]	K
Tboil	376.70	K	NIST
Tboil	378.00	K	NIST
Tboil	377.70 ± 1.00	K	NIST
Tc	560.10	K	Relay (1.0) Calculated Property
Tfus	177.67	K	Relay (1.0) Calculated Property
Vc	0.307	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.08; 256.88]	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			2.07610e+01
Coefficient B			4.04020e-01
Coefficient C			-1.76500e-04
Coefficient D			8.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.08	J/mol×K	273.00	Calculated Property
Cp,gas	141.98	J/mol×K	353.78	Calculated Property
Cp,gas	163.71	J/mol×K	434.56	Calculated Property
Cp,gas	183.27	J/mol×K	515.33	Calculated Property
Cp,gas	200.70	J/mol×K	596.11	Calculated Property
Cp,gas	216.04	J/mol×K	676.89	Calculated Property
Cp,gas	229.29	J/mol×K	757.67	Calculated Property
Cp,gas	240.50	J/mol×K	838.44	Calculated Property
Cp,gas	249.69	J/mol×K	919.22	Calculated Property
Cp,gas	256.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0048095; 0.0002312]	Pa×s	[186.68; 382.83]	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			-1.12607e+01
Coefficient B			1.10580e+03
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.			186.68
Temperature range, max.			382.83
η	0.0048095	Pa×s	186.68	Calculated Property
η	0.0025892	Pa×s	208.47	Calculated Property
η	0.0015672	Pa×s	230.27	Calculated Property
η	0.0010347	Pa×s	252.06	Calculated Property
η	0.0007298	Pa×s	273.86	Calculated Property
η	0.0005419	Pa×s	295.65	Calculated Property
η	0.0004192	Pa×s	317.45	Calculated Property
η	0.0003351	Pa×s	339.24	Calculated Property
η	0.0002753	Pa×s	361.04	Calculated Property
η	0.0002312	Pa×s	382.83	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.90e-08; 3807.71]	kPa	[138.00; 559.00]	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			6.11072e+01
Coefficient B			-6.21372e+03
Coefficient C			-6.89444e+00
Coefficient D			5.98005e-06
Coefficient E			0.00000e+00
Temperature range, min.			138.00
Temperature range, max.			559.00
Pvap	1.90e-08	kPa	138.00	Calculated Property
Pvap	2.49e-04	kPa	184.78	Calculated Property
Pvap	0.05	kPa	231.56	Calculated Property
Pvap	1.55	kPa	278.33	Calculated Property
Pvap	15.61	kPa	325.11	Calculated Property
Pvap	83.12	kPa	371.89	Calculated Property
Pvap	296.31	kPa	418.67	Calculated Property
Pvap	812.49	kPa	465.44	Calculated Property
Pvap	1867.79	kPa	512.22	Calculated Property
Pvap	3807.71	kPa	559.00	Calculated Property

Similar Compounds

Find more compounds similar to Allyl acetate.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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