Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, pentadecyl ester

InChI

InChI=1S/C25H40FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30-24(28)18-19-27-25(29)22-16-15-17-23(26)21-22/h15-17,21H,2-14,18-20H2,1H3,(H,27,29)

InChI Key

FAXNTBJKMVVXAL-UHFFFAOYSA-N

Formula

C25H40FNO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

421.59

• 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	1.1795		Relay (1.0) Calculated Property
ΔfG°	-205.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-975.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.72	kJ/mol	Joback Calculated Property
ΔvapH°	132.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	6.580		Crippen Calculated Property
McVol	360.110	ml/mol	McGowan Calculated Property
Pc	961.48	kPa	Joback Calculated Property
Inp	[3432.00; 3432.00]
Inp	3432.00		NIST
Inp	3432.00		NIST
Tboil	685.67	K	Relay (1.0) Calculated Property
Tc	904.51	K	Relay (1.0) Calculated Property
Tfus	330.21	K	Relay (1.0) Calculated Property
Vc	1.344	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1219.80; 1303.15]	J/mol×K	[982.66; 1204.27]
Cp,gas	1219.80	J/mol×K	982.66	Joback Calculated Property
Cp,gas	1236.96	J/mol×K	1019.60	Joback Calculated Property
Cp,gas	1252.72	J/mol×K	1056.53	Joback Calculated Property
Cp,gas	1267.15	J/mol×K	1093.47	Joback Calculated Property
Cp,gas	1280.31	J/mol×K	1130.40	Joback Calculated Property
Cp,gas	1292.29	J/mol×K	1167.34	Joback Calculated Property
Cp,gas	1303.15	J/mol×K	1204.27	Joback Calculated Property

Similar Compounds

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

Sources

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

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