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

InChI

InChI=1S/C26H51NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24(3)27-26(29)31-22-7-5-2/h24H,4-23H2,1-3H3,(H,27,29)

InChI Key

OBPINUBELRNMIF-UHFFFAOYSA-N

Formula

C26H51NO4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCCCC

Molecular Weight¹

441.69

• 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).
• 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
ΔfG°	-212.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-1021.38	kJ/mol	Joback Calculated Property
ΔfusH°	70.25	kJ/mol	Joback Calculated Property
ΔvapH°	97.83	kJ/mol	Joback Calculated Property
log10WS	-8.71		Crippen Calculated Property
logPoct/wat	7.706		Crippen Calculated Property
McVol	402.060	ml/mol	McGowan Calculated Property
Pc	771.18	kPa	Joback Calculated Property
Inp	[3053.00; 3053.00]
Inp	3053.00		NIST
Inp	3053.00		NIST
Tboil	996.59	K	Joback Calculated Property
Tc	1233.25	K	Joback Calculated Property
Tfus	564.76	K	Joback Calculated Property
Vc	1.569	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1411.28; 1508.63]	J/mol×K	[996.59; 1233.25]
Cp,gas	1411.28	J/mol×K	996.59	Joback Calculated Property
Cp,gas	1432.12	J/mol×K	1036.03	Joback Calculated Property
Cp,gas	1451.03	J/mol×K	1075.48	Joback Calculated Property
Cp,gas	1468.07	J/mol×K	1114.92	Joback Calculated Property
Cp,gas	1483.30	J/mol×K	1154.36	Joback Calculated Property
Cp,gas	1496.80	J/mol×K	1193.81	Joback Calculated Property
Cp,gas	1508.63	J/mol×K	1233.25	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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