Chemical Properties of D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, nonyl ester

InChI

InChI=1S/C20H27F4NO3/c1-3-4-5-6-7-8-9-13-28-19(27)14(2)25-18(26)15-11-10-12-16(17(15)21)20(22,23)24/h10-12,14H,3-9,13H2,1-2H3,(H,25,26)

InChI Key

RDKLTVCHMFMEOQ-UHFFFAOYSA-N

Formula

C20H27F4NO3

SMILES

CCCCCCCCCOC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

405.43

• 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	0.9531		Relay (1.0) Calculated Property
ΔfG°	-841.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-1481.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.69	kJ/mol	Joback Calculated Property
ΔvapH°	98.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-6.08		Relay (1.0) Calculated Property
logPoct/wat	5.257		Crippen Calculated Property
McVol	294.970	ml/mol	McGowan Calculated Property
Pc	1215.74	kPa	Joback Calculated Property
Inp	[2360.00; 2360.00]
Inp	2360.00		NIST
Inp	2360.00		NIST
Tboil	627.71	K	Relay (1.0) Calculated Property
Tc	835.63	K	Relay (1.0) Calculated Property
Tfus	350.19	K	Relay (1.0) Calculated Property
Vc	1.083	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[937.66; 1010.59]	J/mol×K	[867.38; 1064.65]
Cp,gas	937.66	J/mol×K	867.38	Joback Calculated Property
Cp,gas	952.19	J/mol×K	900.26	Joback Calculated Property
Cp,gas	965.71	J/mol×K	933.14	Joback Calculated Property
Cp,gas	978.25	J/mol×K	966.02	Joback Calculated Property
Cp,gas	989.88	J/mol×K	998.89	Joback Calculated Property
Cp,gas	1000.64	J/mol×K	1031.77	Joback Calculated Property
Cp,gas	1010.59	J/mol×K	1064.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, nonyl ester.

Sources

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

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