Chemical Properties of D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, decyl ester

InChI

InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-11-29-20(28)15(2)26-19(27)16-12-17(21(23,24)25)14-18(22)13-16/h12-15H,3-11H2,1-2H3,(H,26,27)

InChI Key

LCSBOBRWJUKBBN-UHFFFAOYSA-N

Formula

C21H29F4NO3

SMILES

CCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

419.45

• 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).
• 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
ΔfG°	-833.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1365.56	kJ/mol	Joback Calculated Property
ΔfusH°	54.28	kJ/mol	Joback Calculated Property
ΔvapH°	83.33	kJ/mol	Joback Calculated Property
log10WS	-7.25		Crippen Calculated Property
logPoct/wat	5.647		Crippen Calculated Property
McVol	309.060	ml/mol	McGowan Calculated Property
Pc	1138.27	kPa	Joback Calculated Property
Inp	[2350.00; 2350.00]
Inp	2350.00		NIST
Inp	2350.00		NIST
Tboil	890.26	K	Joback Calculated Property
Tc	1090.89	K	Joback Calculated Property
Tfus	542.42	K	Joback Calculated Property
Vc	1.224	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[996.83; 1071.41]	J/mol×K	[890.26; 1090.89]
Cp,gas	996.83	J/mol×K	890.26	Joback Calculated Property
Cp,gas	1011.74	J/mol×K	923.70	Joback Calculated Property
Cp,gas	1025.58	J/mol×K	957.14	Joback Calculated Property
Cp,gas	1038.41	J/mol×K	990.58	Joback Calculated Property
Cp,gas	1050.29	J/mol×K	1024.02	Joback Calculated Property
Cp,gas	1061.27	J/mol×K	1057.46	Joback Calculated Property
Cp,gas	1071.41	J/mol×K	1090.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, decyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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