Chemical Properties of 2-Propenoic acid, 2-propenyl ester (CAS 999-55-3)

InChI

InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2

InChI Key

QTECDUFMBMSHKR-UHFFFAOYSA-N

Formula

C6H8O2

SMILES

C=CCOC(=O)C=C

Molecular Weight¹

112.13

CAS

999-55-3

Other Names

• Acrylic acid, allyl ester
• Allyl acrylate
• 2-Propenyl ester of 2-propenoic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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	0.4063		Relay (1.0) Calculated Property
ΔfH°gas	-243.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.10	kJ/mol	Joback Calculated Property
ΔvapH°	43.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-1.03		Relay (1.0) Calculated Property
logPoct/wat	0.902		Crippen Calculated Property
McVol	94.240	ml/mol	McGowan Calculated Property
Pc	3439.94	kPa	Joback Calculated Property
Inp	[734.00; 742.00]
Inp	734.00		NIST
Inp	742.00		NIST
Inp	734.00		NIST
Tboil	388.93	K	Relay (1.0) Calculated Property
Tc	599.64	K	Relay (1.0) Calculated Property
Tfus	194.18	K	Relay (1.0) Calculated Property
Vc	0.336	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.48; 279.96]	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			1.68610e+01
Coefficient B			4.79000e-01
Coefficient C			-2.53800e-04
Coefficient D			3.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.48	J/mol×K	273.00	Calculated Property
Cp,gas	156.23	J/mol×K	353.78	Calculated Property
Cp,gas	180.20	J/mol×K	434.56	Calculated Property
Cp,gas	201.49	J/mol×K	515.33	Calculated Property
Cp,gas	220.24	J/mol×K	596.11	Calculated Property
Cp,gas	236.56	J/mol×K	676.89	Calculated Property
Cp,gas	250.57	J/mol×K	757.67	Calculated Property
Cp,gas	262.40	J/mol×K	838.44	Calculated Property
Cp,gas	272.15	J/mol×K	919.22	Calculated Property
Cp,gas	279.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0044043; 0.0002333]	Pa×s	[196.19; 398.69]	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			-1.12094e+01
Coefficient B			1.13480e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			196.19
Temperature range, max.			398.69
η	0.0044043	Pa×s	196.19	Calculated Property
η	0.0024290	Pa×s	218.69	Calculated Property
η	0.0014969	Pa×s	241.19	Calculated Property
η	0.0010020	Pa×s	263.69	Calculated Property
η	0.0007143	Pa×s	286.19	Calculated Property
η	0.0005350	Pa×s	308.69	Calculated Property
η	0.0004168	Pa×s	331.19	Calculated Property
η	0.0003352	Pa×s	353.69	Calculated Property
η	0.0002766	Pa×s	376.19	Calculated Property
η	0.0002333	Pa×s	398.69	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, 2-propenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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