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

InChI

InChI=1S/C23H33F4NO3/c1-3-4-5-6-7-8-9-10-11-12-16-31-22(30)17(2)28-21(29)18-14-13-15-19(20(18)24)23(25,26)27/h13-15,17H,3-12,16H2,1-2H3,(H,28,29)

InChI Key

ZAXKSMPMMQUKJQ-UHFFFAOYSA-N

Formula

C23H33F4NO3

SMILES

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

Molecular Weight¹

447.51

• 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	1.0664		Relay (1.0) Calculated Property
ΔfG°	-816.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-1539.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.46	kJ/mol	Joback Calculated Property
ΔvapH°	110.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-6.95		Relay (1.0) Calculated Property
logPoct/wat	6.427		Crippen Calculated Property
McVol	337.240	ml/mol	McGowan Calculated Property
Pc	1003.98	kPa	Joback Calculated Property
Inp	[2658.00; 2658.00]
Inp	2658.00		NIST
Inp	2658.00		NIST
Tboil	652.47	K	Relay (1.0) Calculated Property
Tc	861.47	K	Relay (1.0) Calculated Property
Tfus	354.27	K	Relay (1.0) Calculated Property
Vc	1.245	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1117.18; 1195.31]	J/mol×K	[936.02; 1146.12]
Cp,gas	1117.18	J/mol×K	936.02	Joback Calculated Property
Cp,gas	1132.91	J/mol×K	971.04	Joback Calculated Property
Cp,gas	1147.47	J/mol×K	1006.05	Joback Calculated Property
Cp,gas	1160.92	J/mol×K	1041.07	Joback Calculated Property
Cp,gas	1173.33	J/mol×K	1076.09	Joback Calculated Property
Cp,gas	1184.77	J/mol×K	1111.10	Joback Calculated Property
Cp,gas	1195.31	J/mol×K	1146.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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