Chemical Properties of Glycine, N-(3-methyl-1-oxo-2-butenyl)-, methyl ester (CAS 56009-34-8)

InChI

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

InChI Key

HQJXTLHTVWAWPO-UHFFFAOYSA-N

Formula

C8H13NO3

SMILES

COC(=O)CNC(=O)C=C(C)C

Molecular Weight¹

171.19

CAS

56009-34-8

Other Names

• Methyl N-(«beta»-methylcrotonyl)glycine
• N-(«beta»-Methylcrotonyl)glycine methyl ester
• «beta»-Methylcrotonylglycine, methyl ester
• (3-Methyl-but-2-enoylamino)-acetic acid 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	-539.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.43	kJ/mol	Joback Calculated Property
ΔvapH°	71.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	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	[1377.00; 1386.00]
Inp	1377.00		NIST
Inp	1386.00		NIST
Inp	1386.00		NIST
Tboil	517.63	K	Relay (1.0) Calculated Property
Tfus	316.99	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[322.33; 383.89]	J/mol×K	[548.94; 744.03]
Cp,gas	322.33	J/mol×K	548.94	Joback Calculated Property
Cp,gas	334.11	J/mol×K	581.46	Joback Calculated Property
Cp,gas	345.26	J/mol×K	613.97	Joback Calculated Property
Cp,gas	355.79	J/mol×K	646.49	Joback Calculated Property
Cp,gas	365.73	J/mol×K	679.00	Joback Calculated Property
Cp,gas	375.09	J/mol×K	711.52	Joback Calculated Property
Cp,gas	383.89	J/mol×K	744.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glycine, N-(3-methyl-1-oxo-2-butenyl)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
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