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

InChI

InChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28)

InChI Key

PXHVZZZMAGXGDJ-UHFFFAOYSA-N

Formula

C25H47NO4

SMILES

C=CCOC(O)=NCCC(=O)OCCCCCCCCCCCCCCCCCC

Molecular Weight¹

425.64

• Δ_fH°_gas : Enthalpy of formation 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1062.32	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	145.65	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.77		Relay (1.0) Calculated Property
logPoct/wat	7.298		Crippen Calculated Property
McVol	383.670	ml/mol	McGowan Calculated Property
Inp	[3242.00; 3242.00]
Inp	3242.00		NIST
Inp	3242.00		NIST
Tboil	681.93	K	Relay (1.0) Calculated Property
Tc	867.67	K	Relay (1.0) Calculated Property
Tfus	329.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

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