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

InChI

InChI=1S/C13H21NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h2,11H,5,7-10H2,1,3-4H3

InChI Key

OFZZXCRJBHLTOD-UHFFFAOYSA-N

Formula

C13H21NO4

SMILES

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

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	0.6632		Relay (1.0) Calculated Property
ΔfG°	-77.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-625.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.47	kJ/mol	Joback Calculated Property
ΔvapH°	81.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-1.99		Relay (1.0) Calculated Property
logPoct/wat	1.810		Crippen Calculated Property
McVol	210.290	ml/mol	McGowan Calculated Property
Pc	2029.06	kPa	Joback Calculated Property
Inp	[1664.00; 1664.00]
Inp	1664.00		NIST
Inp	1664.00		NIST
Tboil	571.11	K	Relay (1.0) Calculated Property
Tc	737.18	K	Relay (1.0) Calculated Property
Tfus	279.84	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	[562.16; 639.20]	J/mol×K	[651.54; 837.93]
Cp,gas	562.16	J/mol×K	651.54	Joback Calculated Property
Cp,gas	576.84	J/mol×K	682.60	Joback Calculated Property
Cp,gas	590.77	J/mol×K	713.67	Joback Calculated Property
Cp,gas	603.95	J/mol×K	744.73	Joback Calculated Property
Cp,gas	616.41	J/mol×K	775.80	Joback Calculated Property
Cp,gas	628.16	J/mol×K	806.86	Joback Calculated Property
Cp,gas	639.20	J/mol×K	837.93	Joback Calculated Property

Similar Compounds

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

Sources

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

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