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

InChI

InChI=1S/C19H23F6NO3/c1-3-4-5-6-7-10-29-17(28)12(2)26-16(27)14-11-13(18(20,21)22)8-9-15(14)19(23,24)25/h8-9,11-12H,3-7,10H2,1-2H3,(H,26,27)

InChI Key

GJYLWXNMGLETHJ-UHFFFAOYSA-N

Formula

C19H23F6NO3

SMILES

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

Molecular Weight¹

427.38

• 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°	-1236.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-1725.25	kJ/mol	Joback Calculated Property
ΔfusH°	47.84	kJ/mol	Joback Calculated Property
ΔvapH°	75.94	kJ/mol	Joback Calculated Property
log10WS	-6.77		Crippen Calculated Property
logPoct/wat	5.356		Crippen Calculated Property
McVol	284.420	ml/mol	McGowan Calculated Property
Pc	1237.22	kPa	Joback Calculated Property
Inp	[2052.00; 2052.00]
Inp	2052.00		NIST
Inp	2052.00		NIST
Tboil	839.81	K	Joback Calculated Property
Tc	1031.94	K	Joback Calculated Property
Tfus	523.48	K	Joback Calculated Property
Vc	1.137	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[895.20; 963.75]	J/mol×K	[839.81; 1031.94]
Cp,gas	895.20	J/mol×K	839.81	Joback Calculated Property
Cp,gas	908.76	J/mol×K	871.83	Joback Calculated Property
Cp,gas	921.38	J/mol×K	903.85	Joback Calculated Property
Cp,gas	933.13	J/mol×K	935.88	Joback Calculated Property
Cp,gas	944.06	J/mol×K	967.90	Joback Calculated Property
Cp,gas	954.25	J/mol×K	999.92	Joback Calculated Property
Cp,gas	963.75	J/mol×K	1031.94	Joback Calculated Property

Similar Compounds

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

Sources

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

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