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

InChI

InChI=1S/C18H26FNO3/c1-2-3-4-5-6-7-13-23-17(21)11-12-20-18(22)15-9-8-10-16(19)14-15/h8-10,14H,2-7,11-13H2,1H3,(H,20,22)

InChI Key

RWHNRCSJOWGCKV-UHFFFAOYSA-N

Formula

C18H26FNO3

SMILES

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

Molecular Weight¹

323.40

• 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	0.9251		Relay (1.0) Calculated Property
ΔfG°	-264.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-825.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.59	kJ/mol	Joback Calculated Property
ΔvapH°	104.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-5.09		Relay (1.0) Calculated Property
logPoct/wat	3.849		Crippen Calculated Property
McVol	261.480	ml/mol	McGowan Calculated Property
Pc	1534.26	kPa	Joback Calculated Property
Inp	[2446.00; 2446.00]
Inp	2446.00		NIST
Inp	2446.00		NIST
Tboil	637.17	K	Relay (1.0) Calculated Property
Tc	853.11	K	Relay (1.0) Calculated Property
Tfus	314.02	K	Relay (1.0) Calculated Property
Vc	0.963	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[798.17; 873.09]	J/mol×K	[822.50; 1020.35]
Cp,gas	798.17	J/mol×K	822.50	Joback Calculated Property
Cp,gas	813.05	J/mol×K	855.48	Joback Calculated Property
Cp,gas	826.93	J/mol×K	888.45	Joback Calculated Property
Cp,gas	839.84	J/mol×K	921.43	Joback Calculated Property
Cp,gas	851.82	J/mol×K	954.40	Joback Calculated Property
Cp,gas	862.89	J/mol×K	987.38	Joback Calculated Property
Cp,gas	873.09	J/mol×K	1020.35	Joback Calculated Property

Similar Compounds

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

Sources

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

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