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

InChI

InChI=1S/C22H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21(24)17-18-23-22(25)27-19-4-2/h4H,2-3,5-20H2,1H3,(H,23,25)

InChI Key

ORTILSPGRBKJIG-UHFFFAOYSA-N

Formula

C22H41NO4

SMILES

C=CCOC(O)=NCCC(=O)OCCCCCCCCCCCCCCC

Molecular Weight¹

383.57

• 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	1.2723		Relay (1.0) Calculated Property
ΔfG°	-167.13	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1000.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	133.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-5.85		Relay (1.0) Calculated Property
logPoct/wat	6.128		Crippen Calculated Property
McVol	341.400	ml/mol	McGowan Calculated Property
Pc	936.92	kPa	Joback Calculated Property
Inp	[2778.00; 2778.00]
Inp	2778.00		NIST
Inp	2778.00		NIST
Tboil	661.93	K	Relay (1.0) Calculated Property
Tc	842.38	K	Relay (1.0) Calculated Property
Tfus	326.30	K	Relay (1.0) Calculated Property
Vc	1.267	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-allyloxycarbonyl-, pentadecyl 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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