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

InChI

InChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-12-17-25-20(23)15-16-22-21(24)19-14-11-10-13-18(19)2/h10-11,13-14H,3-9,12,15-17H2,1-2H3,(H,22,24)

InChI Key

UEXAUKGENHRHTB-UHFFFAOYSA-N

Formula

C21H33NO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1C

Molecular Weight¹

347.49

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	1.0213		Relay (1.0) Calculated Property
ΔfG°	-44.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-692.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.28	kJ/mol	Joback Calculated Property
ΔvapH°	112.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-5.40		Relay (1.0) Calculated Property
logPoct/wat	4.799		Crippen Calculated Property
McVol	301.980	ml/mol	McGowan Calculated Property
Pc	1279.16	kPa	Joback Calculated Property
Inp	[2789.00; 2789.00]
Inp	2789.00		NIST
Inp	2789.00		NIST
Tboil	658.22	K	Relay (1.0) Calculated Property
Tc	887.59	K	Relay (1.0) Calculated Property
Tfus	334.79	K	Relay (1.0) Calculated Property
Vc	1.117	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[967.75; 1047.64]	J/mol×K	[891.87; 1097.18]
Cp,gas	967.75	J/mol×K	891.87	Joback Calculated Property
Cp,gas	983.80	J/mol×K	926.09	Joback Calculated Property
Cp,gas	998.70	J/mol×K	960.31	Joback Calculated Property
Cp,gas	1012.49	J/mol×K	994.52	Joback Calculated Property
Cp,gas	1025.22	J/mol×K	1028.74	Joback Calculated Property
Cp,gas	1036.92	J/mol×K	1062.96	Joback Calculated Property
Cp,gas	1047.64	J/mol×K	1097.18	Joback Calculated Property

Similar Compounds

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

Sources

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

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