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

InChI

InChI=1S/C20H28F3NO3/c1-4-5-6-7-8-12-27-19(26)17(14(2)3)24-18(25)15-10-9-11-16(13-15)20(21,22)23/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,24,25)

InChI Key

NKJPNBPZFBJGCP-UHFFFAOYSA-N

Formula

C20H28F3NO3

SMILES

CCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C

Molecular Weight¹

387.44

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8863		Relay (1.0) Calculated Property
ΔfG°	-639.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-1307.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.47	kJ/mol	Joback Calculated Property
ΔvapH°	96.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-5.77		Relay (1.0) Calculated Property
logPoct/wat	4.973		Crippen Calculated Property
McVol	293.200	ml/mol	McGowan Calculated Property
Pc	1275.51	kPa	Joback Calculated Property
Inp	[2269.00; 2269.00]
Inp	2269.00		NIST
Inp	2269.00		NIST
Tboil	621.79	K	Relay (1.0) Calculated Property
Tc	842.29	K	Relay (1.0) Calculated Property
Tfus	361.97	K	Relay (1.0) Calculated Property
Vc	1.056	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[931.69; 1006.66]	J/mol×K	[862.69; 1062.60]
Cp,gas	931.69	J/mol×K	862.69	Joback Calculated Property
Cp,gas	946.65	J/mol×K	896.01	Joback Calculated Property
Cp,gas	960.54	J/mol×K	929.33	Joback Calculated Property
Cp,gas	973.43	J/mol×K	962.65	Joback Calculated Property
Cp,gas	985.38	J/mol×K	995.97	Joback Calculated Property
Cp,gas	996.44	J/mol×K	1029.28	Joback Calculated Property
Cp,gas	1006.66	J/mol×K	1062.60	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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