Chemical Properties of L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester

InChI

InChI=1S/C31H47F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-41-29(40)27(23(2)3)38-28(39)25-22-24(30(32,33)34)19-20-26(25)31(35,36)37/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,38,39)

InChI Key

LASHZNQDFNMKKY-UHFFFAOYSA-N

Formula

C31H47F6NO3

SMILES

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

Molecular Weight¹

595.70

• 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°	-1138.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-1978.21	kJ/mol	Joback Calculated Property
ΔfusH°	75.40	kJ/mol	Joback Calculated Property
ΔvapH°	102.27	kJ/mol	Joback Calculated Property
log10WS	-11.55		Crippen Calculated Property
logPoct/wat	9.893		Crippen Calculated Property
McVol	453.500	ml/mol	McGowan Calculated Property
Pc	629.08	kPa	Joback Calculated Property
Inp	[3163.00; 3163.00]
Inp	3163.00		NIST
Inp	3163.00		NIST
Tboil	1113.93	K	Joback Calculated Property
Tc	1410.67	K	Joback Calculated Property
Tfus	643.72	K	Joback Calculated Property
Vc	1.802	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1631.91; 1742.60]	J/mol×K	[1113.93; 1410.67]
Cp,gas	1631.91	J/mol×K	1113.93	Joback Calculated Property
Cp,gas	1653.51	J/mol×K	1163.39	Joback Calculated Property
Cp,gas	1673.42	J/mol×K	1212.84	Joback Calculated Property
Cp,gas	1691.96	J/mol×K	1262.30	Joback Calculated Property
Cp,gas	1709.46	J/mol×K	1311.76	Joback Calculated Property
Cp,gas	1726.23	J/mol×K	1361.21	Joback Calculated Property
Cp,gas	1742.60	J/mol×K	1410.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester.

Sources

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

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