Chemical Properties of D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, butyl ester

InChI

InChI=1S/C16H17F6NO3/c1-3-4-7-26-14(25)9(2)23-13(24)11-8-10(15(17,18)19)5-6-12(11)16(20,21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,23,24)

InChI Key

OMSCKDCNAOJGBH-UHFFFAOYSA-N

Formula

C16H17F6NO3

SMILES

CCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

385.30

• 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°	-1262.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-1663.33	kJ/mol	Joback Calculated Property
ΔfusH°	40.07	kJ/mol	Joback Calculated Property
ΔvapH°	69.27	kJ/mol	Joback Calculated Property
log10WS	-5.51		Crippen Calculated Property
logPoct/wat	4.186		Crippen Calculated Property
McVol	242.150	ml/mol	McGowan Calculated Property
Pc	1531.86	kPa	Joback Calculated Property
Inp	[1783.00; 1783.00]
Inp	1783.00		NIST
Inp	1783.00		NIST
Tboil	771.17	K	Joback Calculated Property
Tc	958.69	K	Joback Calculated Property
Tfus	489.67	K	Joback Calculated Property
Vc	0.969	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[726.36; 789.04]	J/mol×K	[771.17; 958.69]
Cp,gas	726.36	J/mol×K	771.17	Joback Calculated Property
Cp,gas	738.79	J/mol×K	802.42	Joback Calculated Property
Cp,gas	750.37	J/mol×K	833.68	Joback Calculated Property
Cp,gas	761.13	J/mol×K	864.93	Joback Calculated Property
Cp,gas	771.13	J/mol×K	896.19	Joback Calculated Property
Cp,gas	780.42	J/mol×K	927.44	Joback Calculated Property
Cp,gas	789.04	J/mol×K	958.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, butyl ester.

Sources

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

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