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

InChI

InChI=1S/C13H16FNO3/c1-2-8-18-12(16)6-7-15-13(17)10-4-3-5-11(14)9-10/h3-5,9H,2,6-8H2,1H3,(H,15,17)

InChI Key

JYZGENXNIZQTKS-UHFFFAOYSA-N

Formula

C13H16FNO3

SMILES

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

Molecular Weight¹

253.27

• 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	0.7232		Relay (1.0) Calculated Property
ΔfG°	-306.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-725.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.64	kJ/mol	Joback Calculated Property
ΔvapH°	87.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-3.20		Relay (1.0) Calculated Property
logPoct/wat	1.899		Crippen Calculated Property
McVol	191.030	ml/mol	McGowan Calculated Property
Pc	2327.03	kPa	Joback Calculated Property
Inp	[1942.00; 1942.00]
Inp	1942.00		NIST
Inp	1942.00		NIST
Tboil	597.96	K	Relay (1.0) Calculated Property
Tc	802.23	K	Relay (1.0) Calculated Property
Tfus	311.33	K	Relay (1.0) Calculated Property
Vc	0.697	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.81; 588.34]	J/mol×K	[708.10; 910.62]
Cp,gas	521.81	J/mol×K	708.10	Joback Calculated Property
Cp,gas	534.94	J/mol×K	741.85	Joback Calculated Property
Cp,gas	547.22	J/mol×K	775.61	Joback Calculated Property
Cp,gas	558.68	J/mol×K	809.36	Joback Calculated Property
Cp,gas	569.34	J/mol×K	843.11	Joback Calculated Property
Cp,gas	579.22	J/mol×K	876.87	Joback Calculated Property
Cp,gas	588.34	J/mol×K	910.62	Joback Calculated Property

Similar Compounds

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

Sources

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

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