Chemical Properties of L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, pentadecyl ester

InChI

InChI=1S/C28H43F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36-27(35)25(21(2)3)33-26(34)22-18-17-19-23(24(22)29)28(30,31)32/h17-19,21,25H,4-16,20H2,1-3H3,(H,33,34)

InChI Key

NHVQNFCCAZZWER-UHFFFAOYSA-N

Formula

C28H43F4NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1F)C(C)C

Molecular Weight¹

517.64

• 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	1.2031		Relay (1.0) Calculated Property
ΔfG°	-776.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-1637.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.88	kJ/mol	Joback Calculated Property
ΔvapH°	126.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-8.28		Relay (1.0) Calculated Property
logPoct/wat	8.233		Crippen Calculated Property
McVol	407.690	ml/mol	McGowan Calculated Property
Pc	759.74	kPa	Joback Calculated Property
Inp	[3054.00; 3054.00]
Inp	3054.00		NIST
Inp	3054.00		NIST
Tboil	683.16	K	Relay (1.0) Calculated Property
Tc	896.79	K	Relay (1.0) Calculated Property
Tfus	373.40	K	Relay (1.0) Calculated Property
Vc	1.493	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1427.80; 1516.46]	J/mol×K	[1049.98; 1300.80]
Cp,gas	1427.80	J/mol×K	1049.98	Joback Calculated Property
Cp,gas	1446.15	J/mol×K	1091.78	Joback Calculated Property
Cp,gas	1462.88	J/mol×K	1133.59	Joback Calculated Property
Cp,gas	1478.14	J/mol×K	1175.39	Joback Calculated Property
Cp,gas	1492.05	J/mol×K	1217.19	Joback Calculated Property
Cp,gas	1504.78	J/mol×K	1258.99	Joback Calculated Property
Cp,gas	1516.46	J/mol×K	1300.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, pentadecyl ester.

Sources

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

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