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

InChI

InChI=1S/C31H50F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-31(37)28(23(2)3)35-30(36)24-22-25(32)27(34)29(38-4)26(24)33/h22-23,28H,5-21H2,1-4H3,(H,35,36)

InChI Key

FTUQLVUDOYBCDI-UHFFFAOYSA-N

Formula

C31H50F3NO4

SMILES

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

Molecular Weight¹

557.73

• 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	1.3728		Relay (1.0) Calculated Property
ΔfG°	-683.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-1486.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	81.40	kJ/mol	Joback Calculated Property
ΔvapH°	142.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-9.01		Relay (1.0) Calculated Property
logPoct/wat	8.672		Crippen Calculated Property
McVol	454.060	ml/mol	McGowan Calculated Property
Pc	645.16	kPa	Joback Calculated Property
Inp	[3597.00; 3597.00]
Inp	3597.00		NIST
Inp	3597.00		NIST
Tboil	699.94	K	Relay (1.0) Calculated Property
Tc	931.12	K	Relay (1.0) Calculated Property
Tfus	391.42	K	Relay (1.0) Calculated Property
Vc	1.677	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1635.16; 1693.27]	J/mol×K	[1154.96; 1472.47]
Cp,gas	1635.16	J/mol×K	1154.96	Joback Calculated Property
Cp,gas	1652.85	J/mol×K	1207.88	Joback Calculated Property
Cp,gas	1667.12	J/mol×K	1260.80	Joback Calculated Property
Cp,gas	1678.14	J/mol×K	1313.71	Joback Calculated Property
Cp,gas	1686.06	J/mol×K	1366.63	Joback Calculated Property
Cp,gas	1691.05	J/mol×K	1419.55	Joback Calculated Property
Cp,gas	1693.27	J/mol×K	1472.47	Joback Calculated Property

Similar Compounds

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

Sources

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

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