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

InChI

InChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23(26)19-20-25-24(27)29-21-4-2/h4H,2-3,5-22H2,1H3,(H,25,27)

InChI Key

AUHLJGCYYCNHOC-UHFFFAOYSA-N

Formula

C24H45NO4

SMILES

C=CCOC(O)=NCCC(=O)OCCCCCCCCCCCCCCCCC

Molecular Weight¹

411.62

• 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	-1041.85	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	141.72	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.45		Relay (1.0) Calculated Property
logPoct/wat	6.908		Crippen Calculated Property
McVol	369.580	ml/mol	McGowan Calculated Property
Inp	[3059.00; 3059.00]
Inp	3059.00		NIST
Inp	3059.00		NIST
Tboil	675.28	K	Relay (1.0) Calculated Property
Tc	861.17	K	Relay (1.0) Calculated Property
Tfus	327.30	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-, heptadecyl 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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