Chemical Properties of «beta»-Alanine, N-(2-methylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-14-19-27-22(25)17-18-24-23(26)21-16-13-12-15-20(21)2/h12-13,15-16H,3-11,14,17-19H2,1-2H3,(H,24,26)

InChI Key

WXWNNADSEHEJPI-UHFFFAOYSA-N

Formula

C23H37NO3

SMILES

CCCCCCCCCCCCOC(=O)CCN=C(O)c1ccccc1C

Molecular Weight¹

375.54

• 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	1.2142		Relay (1.0) Calculated Property
ΔfG°	-73.08	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-730.25	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	138.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-6.00		Relay (1.0) Calculated Property
logPoct/wat	6.154		Crippen Calculated Property
McVol	330.160	ml/mol	McGowan Calculated Property
Pc	1059.64	kPa	Joback Calculated Property
Inp	[3087.00; 3087.00]
Inp	3087.00		NIST
Inp	3087.00		NIST
Tboil	676.85	K	Relay (1.0) Calculated Property
Tc	900.86	K	Relay (1.0) Calculated Property
Tfus	368.93	K	Relay (1.0) Calculated Property
Vc	1.220	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-methylbenzoyl)-, 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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