Chemical Properties of «beta»-Alanine, N-(2,6-difluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C16H21F2NO3/c1-11(2)5-4-10-22-14(20)8-9-19-16(21)15-12(17)6-3-7-13(15)18/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,21)

InChI Key

RQCUCCOQPPFQNQ-UHFFFAOYSA-N

Formula

C16H21F2NO3

SMILES

CC(C)CCCOC(=O)CCNC(=O)c1c(F)cccc1F

Molecular Weight¹

313.34

• 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	0.8282		Relay (1.0) Calculated Property
ΔfG°	-488.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-953.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.58	kJ/mol	Joback Calculated Property
ΔvapH°	92.08	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-4.53		Relay (1.0) Calculated Property
logPoct/wat	3.064		Crippen Calculated Property
McVol	235.070	ml/mol	McGowan Calculated Property
Pc	1717.45	kPa	Joback Calculated Property
Inp	[2222.00; 2222.00]
Inp	2222.00		NIST
Inp	2222.00		NIST
Tboil	613.13	K	Relay (1.0) Calculated Property
Tc	830.68	K	Relay (1.0) Calculated Property
Tfus	338.84	K	Relay (1.0) Calculated Property
Vc	0.850	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[691.81; 761.85]	J/mol×K	[780.55; 976.25]
Cp,gas	691.81	J/mol×K	780.55	Joback Calculated Property
Cp,gas	705.69	J/mol×K	813.17	Joback Calculated Property
Cp,gas	718.66	J/mol×K	845.78	Joback Calculated Property
Cp,gas	730.73	J/mol×K	878.40	Joback Calculated Property
Cp,gas	741.94	J/mol×K	911.02	Joback Calculated Property
Cp,gas	752.31	J/mol×K	943.63	Joback Calculated Property
Cp,gas	761.85	J/mol×K	976.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,6-difluorobenzoyl)-, isohexyl ester.

Sources

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

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