Chemical Properties of L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, butyl ester

InChI

InChI=1S/C17H22F3NO4/c1-5-6-7-25-17(23)14(9(2)3)21-16(22)10-8-11(18)13(20)15(24-4)12(10)19/h8-9,14H,5-7H2,1-4H3,(H,21,22)

InChI Key

VHRQZRIXEGTCBU-UHFFFAOYSA-N

Formula

C17H22F3NO4

SMILES

CCCCOC(=O)C(NC(=O)c1cc(F)c(F)c(OC)c1F)C(C)C

Molecular Weight¹

361.36

• 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°	-801.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1238.58	kJ/mol	Joback Calculated Property
ΔfusH°	45.14	kJ/mol	Joback Calculated Property
ΔvapH°	79.88	kJ/mol	Joback Calculated Property
log10WS	-5.01		Crippen Calculated Property
logPoct/wat	3.210		Crippen Calculated Property
McVol	256.800	ml/mol	McGowan Calculated Property
Pc	1487.29	kPa	Joback Calculated Property
Inp	[2166.00; 2166.00]
Inp	2166.00		NIST
Inp	2166.00		NIST
Tboil	834.64	K	Joback Calculated Property
Tc	1030.84	K	Joback Calculated Property
Tfus	526.60	K	Joback Calculated Property
Vc	1.004	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[782.20; 847.86]	J/mol×K	[834.64; 1030.84]
Cp,gas	782.20	J/mol×K	834.64	Joback Calculated Property
Cp,gas	795.63	J/mol×K	867.34	Joback Calculated Property
Cp,gas	808.07	J/mol×K	900.04	Joback Calculated Property
Cp,gas	819.50	J/mol×K	932.74	Joback Calculated Property
Cp,gas	829.95	J/mol×K	965.44	Joback Calculated Property
Cp,gas	839.40	J/mol×K	998.14	Joback Calculated Property
Cp,gas	847.86	J/mol×K	1030.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, butyl ester.

Sources

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

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