Chemical Properties of D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, nonyl ester

InChI

InChI=1S/C20H29F2NO3/c1-4-5-6-7-8-9-10-13-26-20(25)15(3)23-19(24)17-16(21)12-11-14(2)18(17)22/h11-12,15H,4-10,13H2,1-3H3,(H,23,24)

InChI Key

ZPJQCSAAXAPUEP-UHFFFAOYSA-N

Formula

C20H29F2NO3

SMILES

CCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

369.45

• 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	0.9565		Relay (1.0) Calculated Property
ΔfG°	-464.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-1019.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.55	kJ/mol	Joback Calculated Property
ΔvapH°	101.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-5.92		Relay (1.0) Calculated Property
logPoct/wat	4.685		Crippen Calculated Property
McVol	291.430	ml/mol	McGowan Calculated Property
Pc	1264.65	kPa	Joback Calculated Property
Inp	[2591.00; 2591.00]
Inp	2591.00		NIST
Inp	2591.00		NIST
Tboil	625.53	K	Relay (1.0) Calculated Property
Tc	860.17	K	Relay (1.0) Calculated Property
Tfus	357.29	K	Relay (1.0) Calculated Property
Vc	1.075	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[921.53; 996.10]	J/mol×K	[877.05; 1077.67]
Cp,gas	921.53	J/mol×K	877.05	Joback Calculated Property
Cp,gas	936.58	J/mol×K	910.49	Joback Calculated Property
Cp,gas	950.55	J/mol×K	943.92	Joback Calculated Property
Cp,gas	963.46	J/mol×K	977.36	Joback Calculated Property
Cp,gas	975.33	J/mol×K	1010.80	Joback Calculated Property
Cp,gas	986.21	J/mol×K	1044.24	Joback Calculated Property
Cp,gas	996.10	J/mol×K	1077.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, nonyl ester.

Sources

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

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