Chemical Properties of D-Alanine, N-(2,4-difluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C16H21F2NO3/c1-10(2)5-4-8-22-16(21)11(3)19-15(20)13-7-6-12(17)9-14(13)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)

InChI Key

ZTBBDPZZNOWUJD-UHFFFAOYSA-N

Formula

C16H21F2NO3

SMILES

CC(C)CCCOC(=O)C(C)NC(=O)c1ccc(F)cc1F

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	0.7695		Relay (1.0) Calculated Property
ΔfG°	-490.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-975.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.06	kJ/mol	Joback Calculated Property
ΔvapH°	88.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-4.71		Relay (1.0) Calculated Property
logPoct/wat	3.062		Crippen Calculated Property
McVol	235.070	ml/mol	McGowan Calculated Property
Pc	1728.90	kPa	Joback Calculated Property
Inp	[2029.00; 2029.00]
Inp	2029.00		NIST
Inp	2029.00		NIST
Tboil	592.26	K	Relay (1.0) Calculated Property
Tc	812.03	K	Relay (1.0) Calculated Property
Tfus	352.80	K	Relay (1.0) Calculated Property
Vc	0.849	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[692.37; 762.94]	J/mol×K	[780.11; 978.11]
Cp,gas	692.37	J/mol×K	780.11	Joback Calculated Property
Cp,gas	706.41	J/mol×K	813.11	Joback Calculated Property
Cp,gas	719.51	J/mol×K	846.11	Joback Calculated Property
Cp,gas	731.70	J/mol×K	879.11	Joback Calculated Property
Cp,gas	742.98	J/mol×K	912.11	Joback Calculated Property
Cp,gas	753.39	J/mol×K	945.11	Joback Calculated Property
Cp,gas	762.94	J/mol×K	978.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,4-difluorobenzoyl)-, isohexyl ester.

Sources

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

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