Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, pentyl ester

InChI

InChI=1S/C15H19F2NO3/c1-3-4-5-8-21-15(20)10(2)18-14(19)11-6-7-12(16)13(17)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)

InChI Key

JMKRYJDFZZUCCH-UHFFFAOYSA-N

Formula

C15H19F2NO3

SMILES

CCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

299.31

• 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	0.7716		Relay (1.0) Calculated Property
ΔfG°	-496.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-921.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.99	kJ/mol	Joback Calculated Property
ΔvapH°	88.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-4.35		Relay (1.0) Calculated Property
logPoct/wat	2.817		Crippen Calculated Property
McVol	220.980	ml/mol	McGowan Calculated Property
Pc	1862.72	kPa	Joback Calculated Property
Inp	[2041.00; 2041.00]
Inp	2041.00		NIST
Inp	2041.00		NIST
Tboil	585.28	K	Relay (1.0) Calculated Property
Tc	800.86	K	Relay (1.0) Calculated Property
Tfus	329.70	K	Relay (1.0) Calculated Property
Vc	0.804	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[636.50; 704.88]	J/mol×K	[757.67; 953.98]
Cp,gas	636.50	J/mol×K	757.67	Joback Calculated Property
Cp,gas	650.02	J/mol×K	790.39	Joback Calculated Property
Cp,gas	662.67	J/mol×K	823.11	Joback Calculated Property
Cp,gas	674.46	J/mol×K	855.83	Joback Calculated Property
Cp,gas	685.41	J/mol×K	888.55	Joback Calculated Property
Cp,gas	695.55	J/mol×K	921.27	Joback Calculated Property
Cp,gas	704.88	J/mol×K	953.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, pentyl ester.

Sources

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

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