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

InChI

InChI=1S/C18H27NO5/c1-4-5-11-23-17(20)15(2)19(3)18(21)24-13-12-22-14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3

InChI Key

BTUSMTZVYYIQKC-UHFFFAOYSA-N

Formula

C18H27NO5

SMILES

CCCCOC(=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_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).
• 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	0.8843		Relay (1.0) Calculated Property
ΔfH°gas	-870.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.84	kJ/mol	Joback Calculated Property
ΔvapH°	104.46	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.46		Relay (1.0) Calculated Property
logPoct/wat	3.003		Crippen Calculated Property
McVol	271.450	ml/mol	McGowan Calculated Property
Pc	1461.25	kPa	Joback Calculated Property
Inp	[2319.00; 2319.00]
Inp	2319.00		NIST
Inp	2319.00		NIST
Tboil	630.55	K	Relay (1.0) Calculated Property
Tc	840.81	K	Relay (1.0) Calculated Property
Tfus	267.18	K	Relay (1.0) Calculated Property
Vc	0.995	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[820.57; 898.41]	J/mol×K	[788.98; 984.83]
Cp,gas	820.57	J/mol×K	788.98	Joback Calculated Property
Cp,gas	836.49	J/mol×K	821.62	Joback Calculated Property
Cp,gas	851.20	J/mol×K	854.26	Joback Calculated Property
Cp,gas	864.73	J/mol×K	886.91	Joback Calculated Property
Cp,gas	877.09	J/mol×K	919.55	Joback Calculated Property
Cp,gas	888.31	J/mol×K	952.19	Joback Calculated Property
Cp,gas	898.41	J/mol×K	984.83	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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