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

InChI

InChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39-30(38)28(24(2)3)36-29(37)25-21-20-22-26(27(25)32)31(33,34)35/h20-22,24,28H,4-19,23H2,1-3H3,(H,36,37)

InChI Key

SVMSVINXLCDQPA-UHFFFAOYSA-N

Formula

C31H49F4NO3

SMILES

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

Molecular Weight¹

559.72

• 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	1.3113		Relay (1.0) Calculated Property
ΔfG°	-751.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-1695.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	76.65	kJ/mol	Joback Calculated Property
ΔvapH°	138.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-9.09		Relay (1.0) Calculated Property
logPoct/wat	9.404		Crippen Calculated Property
McVol	449.960	ml/mol	McGowan Calculated Property
Pc	652.10	kPa	Joback Calculated Property
Inp	[3362.00; 3362.00]
Inp	3362.00		NIST
Inp	3362.00		NIST
Tboil	704.47	K	Relay (1.0) Calculated Property
Tc	918.63	K	Relay (1.0) Calculated Property
Tfus	376.40	K	Relay (1.0) Calculated Property
Vc	1.653	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1618.91; 1718.07]	J/mol×K	[1118.62; 1410.90]
Cp,gas	1618.91	J/mol×K	1118.62	Joback Calculated Property
Cp,gas	1639.67	J/mol×K	1167.33	Joback Calculated Property
Cp,gas	1658.40	J/mol×K	1216.05	Joback Calculated Property
Cp,gas	1675.35	J/mol×K	1264.76	Joback Calculated Property
Cp,gas	1690.78	J/mol×K	1313.47	Joback Calculated Property
Cp,gas	1704.93	J/mol×K	1362.18	Joback Calculated Property
Cp,gas	1718.07	J/mol×K	1410.90	Joback Calculated Property

Similar Compounds

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

Sources

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

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