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

InChI

InChI=1S/C21H33NO5/c1-4-5-6-7-11-14-26-20(23)18(2)22(3)21(24)27-16-15-25-17-19-12-9-8-10-13-19/h8-10,12-13,18H,4-7,11,14-17H2,1-3H3

InChI Key

CKCABGZBAOYKBV-UHFFFAOYSA-N

Formula

C21H33NO5

SMILES

CCCCCCCOC(=O)C(C)N(C)C(=O)OCCOCc1ccccc1

Molecular Weight¹

379.49

• 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	1.0049		Relay (1.0) Calculated Property
ΔfG°	-226.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-931.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.45	kJ/mol	Joback Calculated Property
ΔvapH°	112.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-3.62		Relay (1.0) Calculated Property
logPoct/wat	4.174		Crippen Calculated Property
McVol	313.720	ml/mol	McGowan Calculated Property
Pc	1255.70	kPa	Joback Calculated Property
Inp	[2594.00; 2594.00]
Inp	2594.00		NIST
Inp	2594.00		NIST
Tboil	652.16	K	Relay (1.0) Calculated Property
Tc	863.18	K	Relay (1.0) Calculated Property
Tfus	283.36	K	Relay (1.0) Calculated Property
Vc	1.154	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1010.72; 1087.49]	J/mol×K	[893.56; 1098.05]
Cp,gas	1010.72	J/mol×K	893.56	Joback Calculated Property
Cp,gas	1026.71	J/mol×K	927.64	Joback Calculated Property
Cp,gas	1041.37	J/mol×K	961.72	Joback Calculated Property
Cp,gas	1054.76	J/mol×K	995.80	Joback Calculated Property
Cp,gas	1066.89	J/mol×K	1029.89	Joback Calculated Property
Cp,gas	1077.79	J/mol×K	1063.97	Joback Calculated Property
Cp,gas	1087.49	J/mol×K	1098.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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