Chemical Properties of L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentyl ester

InChI

InChI=1S/C18H23F4NO3/c1-4-5-6-9-26-17(25)15(11(2)3)23-16(24)13-10-12(18(20,21)22)7-8-14(13)19/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,23,24)

InChI Key

PDMWCYJCPSUYGX-UHFFFAOYSA-N

Formula

C18H23F4NO3

SMILES

CCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(C)C

Molecular Weight¹

377.37

• 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	0.8214		Relay (1.0) Calculated Property
ΔfG°	-860.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-1463.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.98	kJ/mol	Joback Calculated Property
ΔvapH°	88.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	4.332		Crippen Calculated Property
McVol	266.790	ml/mol	McGowan Calculated Property
Pc	1404.84	kPa	Joback Calculated Property
Inp	[2057.00; 2057.00]
Inp	2057.00		NIST
Inp	2057.00		NIST
Tboil	596.66	K	Relay (1.0) Calculated Property
Tc	818.42	K	Relay (1.0) Calculated Property
Tfus	377.63	K	Relay (1.0) Calculated Property
Vc	0.956	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[822.16; 892.11]	J/mol×K	[821.18; 1015.63]
Cp,gas	822.16	J/mol×K	821.18	Joback Calculated Property
Cp,gas	836.09	J/mol×K	853.59	Joback Calculated Property
Cp,gas	849.06	J/mol×K	886.00	Joback Calculated Property
Cp,gas	861.10	J/mol×K	918.40	Joback Calculated Property
Cp,gas	872.26	J/mol×K	950.81	Joback Calculated Property
Cp,gas	882.58	J/mol×K	983.22	Joback Calculated Property
Cp,gas	892.11	J/mol×K	1015.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentyl ester.

Sources

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

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