Chemical Properties of L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C20H25F6NO3/c1-11(2)6-5-9-30-18(29)16(12(3)4)27-17(28)14-10-13(19(21,22)23)7-8-15(14)20(24,25)26/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,27,28)

InChI Key

UCIXFVGHQYSETG-UHFFFAOYSA-N

Formula

C20H25F6NO3

SMILES

CC(C)CCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C

Molecular Weight¹

441.41

• 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°	-1233.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1756.45	kJ/mol	Joback Calculated Property
ΔfusH°	43.39	kJ/mol	Joback Calculated Property
ΔvapH°	77.39	kJ/mol	Joback Calculated Property
log10WS	-6.70		Crippen Calculated Property
logPoct/wat	5.458		Crippen Calculated Property
McVol	298.510	ml/mol	McGowan Calculated Property
Pc	1170.42	kPa	Joback Calculated Property
Inp	[2014.00; 2014.00]
Inp	2014.00		NIST
Inp	2014.00		NIST
Tboil	861.81	K	Joback Calculated Property
Tc	1058.39	K	Joback Calculated Property
Tfus	504.75	K	Joback Calculated Property
Vc	1.181	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[954.24; 1024.73]	J/mol×K	[861.81; 1058.39]
Cp,gas	954.24	J/mol×K	861.81	Joback Calculated Property
Cp,gas	968.26	J/mol×K	894.57	Joback Calculated Property
Cp,gas	981.29	J/mol×K	927.34	Joback Calculated Property
Cp,gas	993.38	J/mol×K	960.10	Joback Calculated Property
Cp,gas	1004.61	J/mol×K	992.86	Joback Calculated Property
Cp,gas	1015.03	J/mol×K	1025.63	Joback Calculated Property
Cp,gas	1024.73	J/mol×K	1058.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, isohexyl ester.

Sources

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

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