Chemical Properties of «beta»-Alanine, N-cyclohexylcarbonyl-, dodecyl ester

InChI

InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-14-19-26-21(24)17-18-23-22(25)20-15-12-11-13-16-20/h20H,2-19H2,1H3,(H,23,25)

InChI Key

ILBVEVIOYSBIPW-UHFFFAOYSA-N

Formula

C22H41NO3

SMILES

CCCCCCCCCCCCOC(=O)CCN=C(O)C1CCCCC1

Molecular Weight¹

367.57

• 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	-881.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	134.12	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.87		Relay (1.0) Calculated Property
logPoct/wat	6.377		Crippen Calculated Property
McVol	328.970	ml/mol	McGowan Calculated Property
Inp	[2913.00; 2913.00]
Inp	2913.00		NIST
Inp	2913.00		NIST
Tboil	674.21	K	Relay (1.0) Calculated Property
Tc	889.49	K	Relay (1.0) Calculated Property
Tfus	358.38	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-cyclohexylcarbonyl-, dodecyl 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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