Chemical Properties of Ethyl 2-cyanopropionate (CAS 1572-99-2)

InChI

InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3

InChI Key

MIHRVXYXORIINI-UHFFFAOYSA-N

Formula

C6H9NO2

SMILES

CCOC(=O)C(C)C#N

Molecular Weight¹

127.14

CAS

1572-99-2

Other Names

• 2-Cyanopropionic acid ethyl ester
• Ethyl 2-cyanopropanoate
• Propanoic acid, 2-cyano-, ethyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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	0.4534		Relay (1.0) Calculated Property
ΔcH°liquid	-3276.80 ± 0.29	kJ/mol	NIST
ΔfG°	-179.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-311.96 ± 0.63	kJ/mol	NIST
ΔfH°liquid	-370.54 ± 0.54	kJ/mol	NIST
ΔfusH°	13.65	kJ/mol	Joback Calculated Property
ΔvapH°	[58.58; 58.60]	kJ/mol
ΔvapH°	58.58 ± 0.29	kJ/mol	NIST
ΔvapH°	58.60 ± 0.30	kJ/mol	NIST
IE	10.54	eV	Relay (1.0) Calculated Property
log10WS	-0.54		Relay (1.0) Calculated Property
logPoct/wat	0.709		Crippen Calculated Property
McVol	104.220	ml/mol	McGowan Calculated Property
Pc	3065.95	kPa	Joback Calculated Property
Tboil	465.74	K	Relay (1.0) Calculated Property
Tc	632.89	K	Relay (1.0) Calculated Property
Tfus	303.44	K	Relay (1.0) Calculated Property
Vc	0.391	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[150.16; 314.00]	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			3.81610e+01
Coefficient B			4.59740e-01
Coefficient C			-1.80200e-04
Coefficient D			-3.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.16	J/mol×K	273.00	Calculated Property
Cp,gas	178.09	J/mol×K	353.78	Calculated Property
Cp,gas	203.61	J/mol×K	434.56	Calculated Property
Cp,gas	226.72	J/mol×K	515.33	Calculated Property
Cp,gas	247.40	J/mol×K	596.11	Calculated Property
Cp,gas	265.64	J/mol×K	676.89	Calculated Property
Cp,gas	281.44	J/mol×K	757.67	Calculated Property
Cp,gas	294.77	J/mol×K	838.44	Calculated Property
Cp,gas	305.63	J/mol×K	919.22	Calculated Property
Cp,gas	314.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 2-cyanopropionate.

Sources

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

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