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

InChI

InChI=1S/C23H45NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21(3)24-23(26)28-19-7-5-2/h21H,4-20H2,1-3H3,(H,24,26)

InChI Key

ASFVNSVVBYPZOO-UHFFFAOYSA-N

Formula

C23H45NO4

SMILES

CCCCCCCCCCCCCCCOC(=O)C(C)N=C(O)OCCCC

Molecular Weight¹

399.61

• 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	1.2923		Relay (1.0) Calculated Property
ΔfH°gas	-1134.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	131.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-6.06		Relay (1.0) Calculated Property
logPoct/wat	6.740		Crippen Calculated Property
McVol	359.790	ml/mol	McGowan Calculated Property
Pc	866.58	kPa	Joback Calculated Property
Inp	[2712.00; 2712.00]
Inp	2712.00		NIST
Inp	2712.00		NIST
Tboil	627.77	K	Relay (1.0) Calculated Property
Tc	839.49	K	Relay (1.0) Calculated Property
Tfus	328.73	K	Relay (1.0) Calculated Property
Vc	1.372	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-, pentadecyl ester.

Sources

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

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