Chemical Properties of L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester

InChI

InChI=1S/C29H45F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-28(36)26(22(2)3)34-27(35)24-21-23(29(31,32)33)18-19-25(24)30/h18-19,21-22,26H,4-17,20H2,1-3H3,(H,34,35)

InChI Key

MSWRXUWPVBTZOG-UHFFFAOYSA-N

Formula

C29H45F4NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(C)C

Molecular Weight¹

531.67

• 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).
• 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
ΔfG°	-768.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1535.96	kJ/mol	Joback Calculated Property
ΔfusH°	71.47	kJ/mol	Joback Calculated Property
ΔvapH°	100.75	kJ/mol	Joback Calculated Property
log10WS	-10.36		Crippen Calculated Property
logPoct/wat	8.623		Crippen Calculated Property
McVol	421.780	ml/mol	McGowan Calculated Property
Pc	721.08	kPa	Joback Calculated Property
Inp	[3138.00; 3138.00]
Inp	3138.00		NIST
Inp	3138.00		NIST
Tboil	1072.86	K	Joback Calculated Property
Tc	1335.87	K	Joback Calculated Property
Tfus	617.58	K	Joback Calculated Property
Vc	1.665	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1491.15; 1582.85]	J/mol×K	[1072.86; 1335.87]
Cp,gas	1491.15	J/mol×K	1072.86	Joback Calculated Property
Cp,gas	1510.22	J/mol×K	1116.69	Joback Calculated Property
Cp,gas	1527.55	J/mol×K	1160.53	Joback Calculated Property
Cp,gas	1543.30	J/mol×K	1204.36	Joback Calculated Property
Cp,gas	1557.66	J/mol×K	1248.20	Joback Calculated Property
Cp,gas	1570.78	J/mol×K	1292.03	Joback Calculated Property
Cp,gas	1582.85	J/mol×K	1335.87	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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