Chemical Properties of D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C17H21F4NO3/c1-10(2)5-4-8-25-16(24)11(3)22-15(23)13-9-12(17(19,20)21)6-7-14(13)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,23)

InChI Key

VWUPRGRHXMASQT-UHFFFAOYSA-N

Formula

C17H21F4NO3

SMILES

CC(C)CCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

363.35

• 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°	-869.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-1288.28	kJ/mol	Joback Calculated Property
ΔfusH°	40.39	kJ/mol	Joback Calculated Property
ΔvapH°	74.03	kJ/mol	Joback Calculated Property
log10WS	-5.33		Crippen Calculated Property
logPoct/wat	3.942		Crippen Calculated Property
McVol	252.700	ml/mol	McGowan Calculated Property
Pc	1511.67	kPa	Joback Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	798.30	K	Joback Calculated Property
Tc	991.98	K	Joback Calculated Property
Tfus	482.34	K	Joback Calculated Property
Vc	0.994	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[765.41; 833.82]	J/mol×K	[798.30; 991.98]
Cp,gas	765.41	J/mol×K	798.30	Joback Calculated Property
Cp,gas	779.02	J/mol×K	830.58	Joback Calculated Property
Cp,gas	791.69	J/mol×K	862.86	Joback Calculated Property
Cp,gas	803.47	J/mol×K	895.14	Joback Calculated Property
Cp,gas	814.39	J/mol×K	927.42	Joback Calculated Property
Cp,gas	824.50	J/mol×K	959.70	Joback Calculated Property
Cp,gas	833.82	J/mol×K	991.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester.

Sources

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

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