Chemical Properties of D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, decyl ester

InChI

InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-14-29-20(28)15(2)26-19(27)18-16(21(23,24)25)12-11-13-17(18)22/h11-13,15H,3-10,14H2,1-2H3,(H,26,27)

InChI Key

BHVXTNSFNPMIPF-UHFFFAOYSA-N

Formula

C21H29F4NO3

SMILES

CCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)cccc1C(F)(F)F

Molecular Weight¹

419.45

• 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	0.9888		Relay (1.0) Calculated Property
ΔfG°	-833.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1491.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.28	kJ/mol	Joback Calculated Property
ΔvapH°	101.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-6.40		Relay (1.0) 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	[2512.00; 2512.00]
Inp	2512.00		NIST
Inp	2512.00		NIST
Tboil	628.33	K	Relay (1.0) Calculated Property
Tc	848.97	K	Relay (1.0) Calculated Property
Tfus	353.72	K	Relay (1.0) Calculated Property
Vc	1.136	m3/kmol	Relay (1.0) 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-(2-fluoro-6-trifluoromethylbenzoyl)-, decyl ester.

Sources

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

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