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_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).
• 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
ΔfG°	-185.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-404.93	kJ/mol	Joback Calculated Property
ΔfusH°	24.85	kJ/mol	Joback Calculated Property
ΔvapH°	55.78	kJ/mol	Joback Calculated Property
log10WS	-0.85		Crippen Calculated Property
logPoct/wat	0.242		Crippen Calculated Property
McVol	138.270	ml/mol	McGowan Calculated Property
Pc	3062.55	kPa	Joback Calculated Property
Inp	[1387.00; 1432.60]
Inp	1387.00		NIST
Inp	1432.60		NIST
Inp	1387.00		NIST
Tboil	566.81	K	Joback Calculated Property
Tc	764.40	K	Joback Calculated Property
Tfus	335.63	K	Joback Calculated Property
Vc	0.529	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[325.75; 386.24]	J/mol×K	[566.81; 764.40]
Cp,gas	325.75	J/mol×K	566.81	Joback Calculated Property
Cp,gas	337.24	J/mol×K	599.74	Joback Calculated Property
Cp,gas	348.16	J/mol×K	632.67	Joback Calculated Property
Cp,gas	358.49	J/mol×K	665.60	Joback Calculated Property
Cp,gas	368.28	J/mol×K	698.54	Joback Calculated Property
Cp,gas	377.52	J/mol×K	731.47	Joback Calculated Property
Cp,gas	386.24	J/mol×K	764.40	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.