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

InChI

InChI=1S/C16H22FNO3/c1-2-3-4-5-11-21-15(19)9-10-18-16(20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,20)

InChI Key

YOYUEPRUTMTMNH-UHFFFAOYSA-N

Formula

C16H22FNO3

SMILES

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

Molecular Weight¹

295.35

• 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	0.8459		Relay (1.0) Calculated Property
ΔfG°	-281.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-784.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.41	kJ/mol	Joback Calculated Property
ΔvapH°	97.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-4.36		Relay (1.0) Calculated Property
logPoct/wat	3.069		Crippen Calculated Property
McVol	233.300	ml/mol	McGowan Calculated Property
Pc	1793.94	kPa	Joback Calculated Property
Inp	[2237.00; 2237.00]
Inp	2237.00		NIST
Inp	2237.00		NIST
Tboil	622.13	K	Relay (1.0) Calculated Property
Tc	834.84	K	Relay (1.0) Calculated Property
Tfus	307.45	K	Relay (1.0) Calculated Property
Vc	0.854	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[684.53; 756.71]	J/mol×K	[776.74; 974.77]
Cp,gas	684.53	J/mol×K	776.74	Joback Calculated Property
Cp,gas	698.81	J/mol×K	809.75	Joback Calculated Property
Cp,gas	712.15	J/mol×K	842.75	Joback Calculated Property
Cp,gas	724.58	J/mol×K	875.76	Joback Calculated Property
Cp,gas	736.14	J/mol×K	908.76	Joback Calculated Property
Cp,gas	746.84	J/mol×K	941.77	Joback Calculated Property
Cp,gas	756.71	J/mol×K	974.77	Joback Calculated Property

Similar Compounds

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

Sources

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

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