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

InChI

InChI=1S/C29H46F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-28(35)26(23(2)3)33-27(34)24-19-18-20-25(22-24)29(30,31)32/h18-20,22-23,26H,4-17,21H2,1-3H3,(H,33,34)

InChI Key

FWZNEBJOUCJOAL-UHFFFAOYSA-N

Formula

C29H46F3NO3

SMILES

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

Molecular Weight¹

513.68

• 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	1.2243		Relay (1.0) Calculated Property
ΔfG°	-563.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1482.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.78	kJ/mol	Joback Calculated Property
ΔvapH°	132.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-8.33		Relay (1.0) Calculated Property
logPoct/wat	8.484		Crippen Calculated Property
McVol	420.010	ml/mol	McGowan Calculated Property
Pc	744.88	kPa	Joback Calculated Property
Inp	[3153.00; 3153.00]
Inp	3153.00		NIST
Inp	3153.00		NIST
Tboil	689.87	K	Relay (1.0) Calculated Property
Tc	914.76	K	Relay (1.0) Calculated Property
Tfus	371.34	K	Relay (1.0) Calculated Property
Vc	1.537	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1485.50; 1578.59]	J/mol×K	[1068.61; 1324.43]
Cp,gas	1485.50	J/mol×K	1068.61	Joback Calculated Property
Cp,gas	1504.51	J/mol×K	1111.25	Joback Calculated Property
Cp,gas	1521.90	J/mol×K	1153.88	Joback Calculated Property
Cp,gas	1537.84	J/mol×K	1196.52	Joback Calculated Property
Cp,gas	1552.49	J/mol×K	1239.16	Joback Calculated Property
Cp,gas	1566.01	J/mol×K	1281.79	Joback Calculated Property
Cp,gas	1578.59	J/mol×K	1324.43	Joback Calculated Property

Similar Compounds

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

Sources

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

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