Chemical Properties of L-Valine, N-(3-trifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C19H26F3NO3/c1-12(2)7-6-10-26-18(25)16(13(3)4)23-17(24)14-8-5-9-15(11-14)19(20,21)22/h5,8-9,11-13,16H,6-7,10H2,1-4H3,(H,23,24)

InChI Key

HBIPFQSZCNWBIP-UHFFFAOYSA-N

Formula

C19H26F3NO3

SMILES

CC(C)CCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C

Molecular Weight¹

373.41

• 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°	-650.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-1127.26	kJ/mol	Joback Calculated Property
ΔfusH°	39.36	kJ/mol	Joback Calculated Property
ΔvapH°	78.25	kJ/mol	Joback Calculated Property
log10WS	-5.60		Crippen Calculated Property
logPoct/wat	4.439		Crippen Calculated Property
McVol	279.110	ml/mol	McGowan Calculated Property
Pc	1375.82	kPa	Joback Calculated Property
Inp	[2123.00; 2123.00]
Inp	2123.00		NIST
Inp	2123.00		NIST
Tboil	839.37	K	Joback Calculated Property
Tc	1039.48	K	Joback Calculated Property
Tfus	476.77	K	Joback Calculated Property
Vc	1.081	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[873.76; 947.68]	J/mol×K	[839.37; 1039.48]
Cp,gas	873.76	J/mol×K	839.37	Joback Calculated Property
Cp,gas	888.55	J/mol×K	872.72	Joback Calculated Property
Cp,gas	902.28	J/mol×K	906.07	Joback Calculated Property
Cp,gas	915.00	J/mol×K	939.42	Joback Calculated Property
Cp,gas	926.77	J/mol×K	972.77	Joback Calculated Property
Cp,gas	937.65	J/mol×K	1006.12	Joback Calculated Property
Cp,gas	947.68	J/mol×K	1039.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-trifluoromethylbenzoyl)-, isohexyl ester.

Sources

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

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