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

InChI

InChI=1S/C28H44F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35-27(34)25(22(2)3)32-26(33)23-18-17-19-24(21-23)28(29,30)31/h17-19,21-22,25H,4-16,20H2,1-3H3,(H,32,33)

InChI Key

KPFDUOLYSQBMEJ-UHFFFAOYSA-N

Formula

C28H44F3NO3

SMILES

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

Molecular Weight¹

499.65

• 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	1.1880		Relay (1.0) Calculated Property
ΔfG°	-572.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1462.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.19	kJ/mol	Joback Calculated Property
ΔvapH°	128.60	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-8.05		Relay (1.0) Calculated Property
logPoct/wat	8.094		Crippen Calculated Property
McVol	405.920	ml/mol	McGowan Calculated Property
Pc	785.51	kPa	Joback Calculated Property
Inp	[3065.00; 3065.00]
Inp	3065.00		NIST
Inp	3065.00		NIST
Tboil	682.77	K	Relay (1.0) Calculated Property
Tc	907.39	K	Relay (1.0) Calculated Property
Tfus	370.37	K	Relay (1.0) Calculated Property
Vc	1.484	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1422.02; 1512.02]	J/mol×K	[1045.73; 1290.61]
Cp,gas	1422.02	J/mol×K	1045.73	Joback Calculated Property
Cp,gas	1440.35	J/mol×K	1086.54	Joback Calculated Property
Cp,gas	1457.16	J/mol×K	1127.36	Joback Calculated Property
Cp,gas	1472.59	J/mol×K	1168.17	Joback Calculated Property
Cp,gas	1486.79	J/mol×K	1208.98	Joback Calculated Property
Cp,gas	1499.88	J/mol×K	1249.80	Joback Calculated Property
Cp,gas	1512.02	J/mol×K	1290.61	Joback Calculated Property

Similar Compounds

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

Sources

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

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