Chemical Properties of DL-Alanine, N-methyl-N-(2-benzyloxyethoxycarbonyl)-, isobutyl ester

InChI

InChI=1S/C18H27NO5/c1-14(2)12-24-17(20)15(3)19(4)18(21)23-11-10-22-13-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3

InChI Key

HKVBQCYIRZVLLH-UHFFFAOYSA-N

Formula

C18H27NO5

SMILES

CC(C)COC(=O)C(C)N(C)C(=O)OCCOCc1ccccc1

Molecular Weight¹

337.41

• 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	0.8525		Relay (1.0) Calculated Property
ΔfG°	-253.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-888.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.15	kJ/mol	Joback Calculated Property
ΔvapH°	99.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	2.859		Crippen Calculated Property
McVol	271.450	ml/mol	McGowan Calculated Property
Pc	1567.23	kPa	Joback Calculated Property
Inp	[2280.00; 2280.00]
Inp	2280.00		NIST
Inp	2280.00		NIST
Tboil	629.99	K	Relay (1.0) Calculated Property
Tc	836.51	K	Relay (1.0) Calculated Property
Tfus	289.56	K	Relay (1.0) Calculated Property
Vc	0.993	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[833.61; 909.95]	J/mol×K	[824.48; 1027.23]
Cp,gas	833.61	J/mol×K	824.48	Joback Calculated Property
Cp,gas	849.25	J/mol×K	858.27	Joback Calculated Property
Cp,gas	863.71	J/mol×K	892.06	Joback Calculated Property
Cp,gas	876.98	J/mol×K	925.86	Joback Calculated Property
Cp,gas	889.10	J/mol×K	959.65	Joback Calculated Property
Cp,gas	900.08	J/mol×K	993.44	Joback Calculated Property
Cp,gas	909.95	J/mol×K	1027.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(2-benzyloxyethoxycarbonyl)-, isobutyl ester.

Sources

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

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