Chemical Properties of dl-3-Aminoisobutyric acid, N-methyl-, methyl ester

InChI

InChI=1S/C6H13NO2/c1-5(4-7-2)6(8)9-3/h5,7H,4H2,1-3H3

InChI Key

SXSWYMMPWYAQNU-UHFFFAOYSA-N

Formula

C6H13NO2

SMILES

CNCC(C)C(=O)OC

Molecular Weight¹

131.17

Other Names

• Methyl 2-methyl-3-(methylamino)propanoate

• ω : Acentric Factor.
• 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_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	0.4564		Relay (1.0) Calculated Property
ΔfH°gas	-407.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.24	kJ/mol	Joback Calculated Property
ΔvapH°	55.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
logPoct/wat	0.015		Crippen Calculated Property
McVol	112.820	ml/mol	McGowan Calculated Property
Pc	3199.16	kPa	Joback Calculated Property
Inp	[944.20; 944.20]
Inp	944.20		NIST
Inp	944.20		NIST
Tboil	416.10	K	Relay (1.0) Calculated Property
Tc	599.77	K	Relay (1.0) Calculated Property
Tfus	255.96	K	Relay (1.0) Calculated Property
Vc	0.407	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[164.97; 374.41]	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			1.99510e+01
Coefficient B			6.01160e-01
Coefficient C			-2.59800e-04
Coefficient D			1.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.97	J/mol×K	273.00	Calculated Property
Cp,gas	200.69	J/mol×K	353.78	Calculated Property
Cp,gas	233.20	J/mol×K	434.56	Calculated Property
Cp,gas	262.55	J/mol×K	515.33	Calculated Property
Cp,gas	288.76	J/mol×K	596.11	Calculated Property
Cp,gas	311.90	J/mol×K	676.89	Calculated Property
Cp,gas	331.99	J/mol×K	757.67	Calculated Property
Cp,gas	349.08	J/mol×K	838.44	Calculated Property
Cp,gas	363.20	J/mol×K	919.22	Calculated Property
Cp,gas	374.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to dl-3-Aminoisobutyric acid, N-methyl-, methyl ester.

Sources

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

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