Chemical Properties of Glycine, N-(2-methyl-1-oxo-2-butenyl)-, methyl ester, (E)- (CAS 55649-53-1)

InChI

InChI=1S/C8H13NO3/c1-4-6(2)8(11)9-5-7(10)12-3/h4H,5H2,1-3H3,(H,9,11)/b6-4+

InChI Key

IFMXGUOYXDBGDS-GQCTYLIASA-N

Formula

C8H13NO3

SMILES

CC=C(C)C(=O)NCC(=O)OC

Molecular Weight¹

171.19

CAS

55649-53-1

Other Names

• N-Tiglylglycine methyl ester
• Tiglylglycine, methyl ester
• Glycine, N-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-, methyl ester
• Tiglyglyclne, methyl ester

• 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).
• IE : Ionization energy (eV).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-540.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.43	kJ/mol	Joback Calculated Property
ΔvapH°	71.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
logPoct/wat	0.242		Crippen Calculated Property
McVol	138.270	ml/mol	McGowan Calculated Property
Pc	2928.17	kPa	Joback Calculated Property
Inp	[1387.00; 1432.60]
Inp	1387.00		NIST
Inp	1432.60		NIST
Inp	1387.00		NIST
Tboil	512.27	K	Relay (1.0) Calculated Property
Tfus	326.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[194.79; 435.22]	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			1.33010e+01
Coefficient B			7.77160e-01
Coefficient C			-4.32800e-04
Coefficient D			7.75600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.79	J/mol×K	273.00	Calculated Property
Cp,gas	237.51	J/mol×K	353.78	Calculated Property
Cp,gas	275.66	J/mol×K	434.56	Calculated Property
Cp,gas	309.47	J/mol×K	515.33	Calculated Property
Cp,gas	339.21	J/mol×K	596.11	Calculated Property
Cp,gas	365.11	J/mol×K	676.89	Calculated Property
Cp,gas	387.41	J/mol×K	757.67	Calculated Property
Cp,gas	406.37	J/mol×K	838.44	Calculated Property
Cp,gas	422.22	J/mol×K	919.22	Calculated Property
Cp,gas	435.22	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glycine, N-(2-methyl-1-oxo-2-butenyl)-, methyl ester, (E)-.

Sources

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

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