Chemical Properties of L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, hexadecyl ester

InChI

InChI=1S/C29H46F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-29(35)26(21(2)3)33-28(34)22-20-23(30)25(32)27(36-4)24(22)31/h20-21,26H,5-19H2,1-4H3,(H,33,34)

InChI Key

VNDCNVDCQWOKMQ-UHFFFAOYSA-N

Formula

C29H46F3NO4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(F)c(F)c(OC)c1F)C(C)C

Molecular Weight¹

529.67

• 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	1.3009		Relay (1.0) Calculated Property
ΔfG°	-700.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1446.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	76.22	kJ/mol	Joback Calculated Property
ΔvapH°	134.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-8.46		Relay (1.0) Calculated Property
logPoct/wat	7.891		Crippen Calculated Property
McVol	425.880	ml/mol	McGowan Calculated Property
Pc	713.01	kPa	Joback Calculated Property
Inp	[3366.00; 3366.00]
Inp	3366.00		NIST
Inp	3366.00		NIST
Tboil	686.26	K	Relay (1.0) Calculated Property
Tc	917.71	K	Relay (1.0) Calculated Property
Tfus	389.44	K	Relay (1.0) Calculated Property
Vc	1.570	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1509.43; 1572.80]	J/mol×K	[1109.20; 1392.49]
Cp,gas	1509.43	J/mol×K	1109.20	Joback Calculated Property
Cp,gas	1526.48	J/mol×K	1156.42	Joback Calculated Property
Cp,gas	1540.81	J/mol×K	1203.63	Joback Calculated Property
Cp,gas	1552.50	J/mol×K	1250.85	Joback Calculated Property
Cp,gas	1561.66	J/mol×K	1298.06	Joback Calculated Property
Cp,gas	1568.40	J/mol×K	1345.28	Joback Calculated Property
Cp,gas	1572.80	J/mol×K	1392.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, hexadecyl ester.

Sources

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

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