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

InChI

InChI=1S/C31H50F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38-30(37)28(25(2)3)35-29(36)26-21-20-22-27(24-26)31(32,33)34/h20-22,24-25,28H,4-19,23H2,1-3H3,(H,35,36)

InChI Key

JNXJWZYIMMLBIS-UHFFFAOYSA-N

Formula

C31H50F3NO3

SMILES

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

Molecular Weight¹

541.73

• 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	1.2959		Relay (1.0) Calculated Property
ΔfG°	-547.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1522.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	73.96	kJ/mol	Joback Calculated Property
ΔvapH°	140.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-8.87		Relay (1.0) Calculated Property
logPoct/wat	9.264		Crippen Calculated Property
McVol	448.190	ml/mol	McGowan Calculated Property
Pc	672.55	kPa	Joback Calculated Property
Inp	[3355.00; 3355.00]
Inp	3355.00		NIST
Inp	3355.00		NIST
Tboil	703.78	K	Relay (1.0) Calculated Property
Tc	929.11	K	Relay (1.0) Calculated Property
Tfus	373.40	K	Relay (1.0) Calculated Property
Vc	1.645	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1613.58; 1714.35]	J/mol×K	[1114.37; 1396.68]
Cp,gas	1613.58	J/mol×K	1114.37	Joback Calculated Property
Cp,gas	1634.20	J/mol×K	1161.42	Joback Calculated Property
Cp,gas	1652.97	J/mol×K	1208.47	Joback Calculated Property
Cp,gas	1670.13	J/mol×K	1255.52	Joback Calculated Property
Cp,gas	1685.92	J/mol×K	1302.57	Joback Calculated Property
Cp,gas	1700.58	J/mol×K	1349.63	Joback Calculated Property
Cp,gas	1714.35	J/mol×K	1396.68	Joback Calculated Property

Similar Compounds

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

Sources

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

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