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

InChI

InChI=1S/C18H33NO3/c1-2-3-4-5-6-10-15-22-17(20)13-14-19-18(21)16-11-8-7-9-12-16/h16H,2-15H2,1H3,(H,19,21)

InChI Key

ZNEXMEKDBPMBRM-UHFFFAOYSA-N

Formula

C18H33NO3

SMILES

CCCCCCCCOC(=O)CCN=C(O)C1CCCCC1

Molecular Weight¹

311.46

• 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	-799.54	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	117.69	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.61		Relay (1.0) Calculated Property
logPoct/wat	4.817		Crippen Calculated Property
McVol	272.610	ml/mol	McGowan Calculated Property
Inp	[2457.00; 2457.00]
Inp	2457.00		NIST
Inp	2457.00		NIST
Tboil	647.96	K	Relay (1.0) Calculated Property
Tc	859.90	K	Relay (1.0) Calculated Property
Tfus	350.56	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-, octyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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