Chemical Properties of Acetic acid, [3-(2-cyanoethyl)ureido]-, ethyl ester (CAS 90641-79-5)

InChI

InChI=1S/C8H13N3O3/c1-2-14-7(12)6-11-8(13)10-5-3-4-9/h2-3,5-6H2,1H3,(H2,10,11,13)

InChI Key

IGKSODBCEFQNCG-UHFFFAOYSA-N

Formula

C8H13N3O3

SMILES

CCOC(=O)CNC(=O)NCCC#N

Molecular Weight¹

199.21

CAS

90641-79-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.20; 479.44]	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			4.29640e+01
Coefficient B			7.68220e-01
Coefficient C			-3.64300e-04
Coefficient D			3.25600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.20	J/mol×K	273.00	Calculated Property
Cp,gas	270.59	J/mol×K	353.78	Calculated Property
Cp,gas	310.68	J/mol×K	434.56	Calculated Property
Cp,gas	346.56	J/mol×K	515.33	Calculated Property
Cp,gas	378.35	J/mol×K	596.11	Calculated Property
Cp,gas	406.15	J/mol×K	676.89	Calculated Property
Cp,gas	430.05	J/mol×K	757.67	Calculated Property
Cp,gas	450.17	J/mol×K	838.44	Calculated Property
Cp,gas	466.60	J/mol×K	919.22	Calculated Property
Cp,gas	479.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, [3-(2-cyanoethyl)ureido]-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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