Chemical Properties of D-Alanine, N-butoxycarbonyl-, tridecyl ester

InChI

InChI=1S/C21H41NO4/c1-4-6-8-9-10-11-12-13-14-15-16-18-25-20(23)19(3)22-21(24)26-17-7-5-2/h19H,4-18H2,1-3H3,(H,22,24)

InChI Key

WTNHRUBZHZLDSY-UHFFFAOYSA-N

Formula

C21H41NO4

SMILES

CCCCCCCCCCCCCOC(=O)C(C)N=C(O)OCCCC

Molecular Weight¹

371.55

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation 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	1.2220		Relay (1.0) Calculated Property
ΔfH°gas	-1094.42	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-5.44		Relay (1.0) Calculated Property
logPoct/wat	5.960		Crippen Calculated Property
McVol	331.610	ml/mol	McGowan Calculated Property
Pc	973.52	kPa	Joback Calculated Property
Inp	[2515.00; 2515.00]
Inp	2515.00		NIST
Inp	2515.00		NIST
Tboil	614.20	K	Relay (1.0) Calculated Property
Tc	824.90	K	Relay (1.0) Calculated Property
Tfus	322.37	K	Relay (1.0) Calculated Property
Vc	1.262	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to D-Alanine, N-butoxycarbonyl-, tridecyl ester.

Sources

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

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