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

InChI

InChI=1S/C19H27F2NO3/c1-3-4-5-6-7-8-9-12-25-19(24)14(2)22-18(23)15-10-11-16(20)17(21)13-15/h10-11,13-14H,3-9,12H2,1-2H3,(H,22,23)

InChI Key

IQKLOSKFRZEFTM-UHFFFAOYSA-N

Formula

C19H27F2NO3

SMILES

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

Molecular Weight¹

355.42

• 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	0.9316		Relay (1.0) Calculated Property
ΔfG°	-463.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-998.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.35	kJ/mol	Joback Calculated Property
ΔvapH°	103.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-5.70		Relay (1.0) Calculated Property
logPoct/wat	4.377		Crippen Calculated Property
McVol	277.340	ml/mol	McGowan Calculated Property
Pc	1370.73	kPa	Joback Calculated Property
Inp	[2436.00; 2436.00]
Inp	2436.00		NIST
Inp	2436.00		NIST
Tboil	619.45	K	Relay (1.0) Calculated Property
Tc	838.68	K	Relay (1.0) Calculated Property
Tfus	338.06	K	Relay (1.0) Calculated Property
Vc	1.021	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[863.42; 937.49]	J/mol×K	[849.19; 1046.80]
Cp,gas	863.42	J/mol×K	849.19	Joback Calculated Property
Cp,gas	878.25	J/mol×K	882.12	Joback Calculated Property
Cp,gas	892.04	J/mol×K	915.06	Joback Calculated Property
Cp,gas	904.83	J/mol×K	947.99	Joback Calculated Property
Cp,gas	916.65	J/mol×K	980.93	Joback Calculated Property
Cp,gas	927.52	J/mol×K	1013.86	Joback Calculated Property
Cp,gas	937.49	J/mol×K	1046.80	Joback Calculated Property

Similar Compounds

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

Sources

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

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