Chemical Properties of «beta»-Alanine, N-(4-fluorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H34FNO3/c1-2-3-4-5-6-7-8-9-10-11-18-27-21(25)16-17-24-22(26)19-12-14-20(23)15-13-19/h12-15H,2-11,16-18H2,1H3,(H,24,26)

InChI Key

HDLNWVOAKCQQIB-UHFFFAOYSA-N

Formula

C22H34FNO3

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(F)cc1

Molecular Weight¹

379.51

• 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	1.0744		Relay (1.0) Calculated Property
ΔfG°	-231.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-917.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.95	kJ/mol	Joback Calculated Property
ΔvapH°	121.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-6.27		Relay (1.0) Calculated Property
logPoct/wat	5.410		Crippen Calculated Property
McVol	317.840	ml/mol	McGowan Calculated Property
Pc	1159.29	kPa	Joback Calculated Property
Inp	[2927.00; 2927.00]
Inp	2927.00		NIST
Inp	2927.00		NIST
Tboil	669.32	K	Relay (1.0) Calculated Property
Tc	882.13	K	Relay (1.0) Calculated Property
Tfus	336.36	K	Relay (1.0) Calculated Property
Vc	1.182	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1035.27; 1114.84]	J/mol×K	[914.02; 1120.08]
Cp,gas	1035.27	J/mol×K	914.02	Joback Calculated Property
Cp,gas	1051.33	J/mol×K	948.36	Joback Calculated Property
Cp,gas	1066.21	J/mol×K	982.71	Joback Calculated Property
Cp,gas	1079.95	J/mol×K	1017.05	Joback Calculated Property
Cp,gas	1092.60	J/mol×K	1051.40	Joback Calculated Property
Cp,gas	1104.22	J/mol×K	1085.74	Joback Calculated Property
Cp,gas	1114.84	J/mol×K	1120.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-fluorobenzoyl)-, dodecyl ester.

Sources

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

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