Chemical Properties of «beta»-Alanine, N-allyloxycarbonyl-, hexadecyl ester

InChI

InChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22(25)18-19-24-23(26)28-20-4-2/h4H,2-3,5-21H2,1H3,(H,24,26)

InChI Key

QKMJFWVONUDRIO-UHFFFAOYSA-N

Formula

C23H43NO4

SMILES

C=CCOC(O)=NCCC(=O)OCCCCCCCCCCCCCCCC

Molecular Weight¹

397.59

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	1.3076		Relay (1.0) Calculated Property
ΔfG°	-158.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1021.34	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	137.60	kJ/mol	Relay (1.0) Calculated Property
IE	9.51	eV	Relay (1.0) Calculated Property
log10WS	-6.15		Relay (1.0) Calculated Property
logPoct/wat	6.518		Crippen Calculated Property
McVol	355.490	ml/mol	McGowan Calculated Property
Pc	884.19	kPa	Joback Calculated Property
Inp	[2909.00; 2909.00]
Inp	2909.00		NIST
Inp	2909.00		NIST
Tboil	668.61	K	Relay (1.0) Calculated Property
Tc	849.54	K	Relay (1.0) Calculated Property
Tfus	328.98	K	Relay (1.0) Calculated Property
Vc	1.322	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-allyloxycarbonyl-, hexadecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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