Chemical Properties of «beta»-Alanine, N-(3-methylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-18-27-22(25)16-17-24-23(26)21-15-13-14-20(2)19-21/h13-15,19H,3-12,16-18H2,1-2H3,(H,24,26)

InChI Key

MTPYCUFRBIWRFP-UHFFFAOYSA-N

Formula

C23H37NO3

SMILES

CCCCCCCCCCCCOC(=O)CCN=C(O)c1cccc(C)c1

Molecular Weight¹

375.54

• ω : Acentric Factor.
• 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	1.2193		Relay (1.0) Calculated Property
ΔfH°gas	-734.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	141.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	6.154		Crippen Calculated Property
McVol	330.160	ml/mol	McGowan Calculated Property
Pc	1031.91	kPa	Joback Calculated Property
Inp	[3159.00; 3159.00]
Inp	3159.00		NIST
Inp	3159.00		NIST
Tboil	687.26	K	Relay (1.0) Calculated Property
Tc	904.12	K	Relay (1.0) Calculated Property
Tfus	345.07	K	Relay (1.0) Calculated Property
Vc	1.230	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methylbenzoyl)-, dodecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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