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

InChI

InChI=1S/C27H53NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-25(29)24(2)28-26(30)32-23-27(3,4)5/h24H,6-23H2,1-5H3,(H,28,30)

InChI Key

XNGKRKVGOKEXCU-UHFFFAOYSA-N

Formula

C27H53NO4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC(C)(C)C

Molecular Weight¹

455.71

• 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	1.2499		Relay (1.0) Calculated Property
ΔfG°	-201.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-1243.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.42	kJ/mol	Joback Calculated Property
ΔvapH°	130.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
log10WS	-7.86		Relay (1.0) Calculated Property
logPoct/wat	7.952		Crippen Calculated Property
McVol	416.150	ml/mol	McGowan Calculated Property
Pc	739.22	kPa	Joback Calculated Property
Inp	[2980.00; 2980.00]
Inp	2980.00		NIST
Inp	2980.00		NIST
Tboil	650.90	K	Relay (1.0) Calculated Property
Tc	857.20	K	Relay (1.0) Calculated Property
Tfus	353.64	K	Relay (1.0) Calculated Property
Vc	1.593	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1475.30; 1576.15]	J/mol×K	[1016.24; 1256.74]
Cp,gas	1475.30	J/mol×K	1016.24	Joback Calculated Property
Cp,gas	1496.36	J/mol×K	1056.32	Joback Calculated Property
Cp,gas	1515.58	J/mol×K	1096.41	Joback Calculated Property
Cp,gas	1533.07	J/mol×K	1136.49	Joback Calculated Property
Cp,gas	1548.92	J/mol×K	1176.57	Joback Calculated Property
Cp,gas	1563.25	J/mol×K	1216.65	Joback Calculated Property
Cp,gas	1576.15	J/mol×K	1256.74	Joback Calculated Property

Similar Compounds

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

Sources

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

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