Chemical Properties of DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, isobutyl ester

InChI

InChI=1S/C13H21NO4/c1-6-7-8-17-13(16)14(5)11(4)12(15)18-9-10(2)3/h1,10-11H,7-9H2,2-5H3

InChI Key

NFUACZCPMBGRIU-UHFFFAOYSA-N

Formula

C13H21NO4

SMILES

C#CCCOC(=O)N(C)C(C)C(=O)OCC(C)C

Molecular Weight¹

255.31

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6358		Relay (1.0) Calculated Property
ΔfG°	-80.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-642.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.95	kJ/mol	Joback Calculated Property
ΔvapH°	77.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-1.96		Relay (1.0) Calculated Property
logPoct/wat	1.666		Crippen Calculated Property
McVol	210.290	ml/mol	McGowan Calculated Property
Pc	2043.76	kPa	Joback Calculated Property
Inp	[1619.00; 1619.00]
Inp	1619.00		NIST
Inp	1619.00		NIST
Tboil	566.31	K	Relay (1.0) Calculated Property
Tc	732.31	K	Relay (1.0) Calculated Property
Tfus	298.25	K	Relay (1.0) Calculated Property
Vc	0.749	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[562.62; 640.84]	J/mol×K	[651.10; 840.54]
Cp,gas	562.62	J/mol×K	651.10	Joback Calculated Property
Cp,gas	577.58	J/mol×K	682.67	Joback Calculated Property
Cp,gas	591.75	J/mol×K	714.25	Joback Calculated Property
Cp,gas	605.15	J/mol×K	745.82	Joback Calculated Property
Cp,gas	617.79	J/mol×K	777.40	Joback Calculated Property
Cp,gas	629.68	J/mol×K	808.97	Joback Calculated Property
Cp,gas	640.84	J/mol×K	840.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, isobutyl ester.

Sources

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

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