Chemical Properties of L-Valine, N-(5-fluoro-2-trifluoromethyl)-, dodecyl ester

InChI

InChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-16-33-24(32)22(18(2)3)30-23(31)20-17-19(26)14-15-21(20)25(27,28)29/h14-15,17-18,22H,4-13,16H2,1-3H3,(H,30,31)

InChI Key

PYZKIHBOYMLXMR-UHFFFAOYSA-N

Formula

C25H37F4NO3

SMILES

CCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(F)ccc1C(F)(F)F)C(C)C

Molecular Weight¹

475.56

• 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	1.0948		Relay (1.0) Calculated Property
ΔfG°	-801.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-1593.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.11	kJ/mol	Joback Calculated Property
ΔvapH°	115.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-7.51		Relay (1.0) Calculated Property
logPoct/wat	7.063		Crippen Calculated Property
McVol	365.420	ml/mol	McGowan Calculated Property
Pc	896.41	kPa	Joback Calculated Property
Inp	[2734.00; 2734.00]
Inp	2734.00		NIST
Inp	2734.00		NIST
Tboil	660.30	K	Relay (1.0) Calculated Property
Tc	874.51	K	Relay (1.0) Calculated Property
Tfus	370.57	K	Relay (1.0) Calculated Property
Vc	1.336	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1240.24; 1321.64]	J/mol×K	[981.34; 1203.96]
Cp,gas	1240.24	J/mol×K	981.34	Joback Calculated Property
Cp,gas	1256.83	J/mol×K	1018.44	Joback Calculated Property
Cp,gas	1272.09	J/mol×K	1055.55	Joback Calculated Property
Cp,gas	1286.11	J/mol×K	1092.65	Joback Calculated Property
Cp,gas	1298.98	J/mol×K	1129.75	Joback Calculated Property
Cp,gas	1310.80	J/mol×K	1166.86	Joback Calculated Property
Cp,gas	1321.64	J/mol×K	1203.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(5-fluoro-2-trifluoromethyl)-, dodecyl ester.

Sources

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

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