Chemical Properties of L-Valine, N-(2,6-difluorobenzoyl)-, undecyl ester

InChI

InChI=1S/C23H35F2NO3/c1-4-5-6-7-8-9-10-11-12-16-29-23(28)21(17(2)3)26-22(27)20-18(24)14-13-15-19(20)25/h13-15,17,21H,4-12,16H2,1-3H3,(H,26,27)

InChI Key

QOCJBZJHIYMUCR-UHFFFAOYSA-N

Formula

C23H35F2NO3

SMILES

CCCCCCCCCCCOC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C

Molecular Weight¹

411.53

• 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	1.0305		Relay (1.0) Calculated Property
ΔfG°	-432.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-1071.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.19	kJ/mol	Joback Calculated Property
ΔvapH°	110.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.793		Crippen Calculated Property
McVol	333.700	ml/mol	McGowan Calculated Property
Pc	1056.20	kPa	Joback Calculated Property
Inp	[2780.00; 2780.00]
Inp	2780.00		NIST
Inp	2780.00		NIST
Tboil	635.71	K	Relay (1.0) Calculated Property
Tc	876.49	K	Relay (1.0) Calculated Property
Tfus	374.44	K	Relay (1.0) Calculated Property
Vc	1.217	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1103.41; 1181.57]	J/mol×K	[940.27; 1151.21]
Cp,gas	1103.41	J/mol×K	940.27	Joback Calculated Property
Cp,gas	1119.49	J/mol×K	975.43	Joback Calculated Property
Cp,gas	1134.28	J/mol×K	1010.58	Joback Calculated Property
Cp,gas	1147.84	J/mol×K	1045.74	Joback Calculated Property
Cp,gas	1160.21	J/mol×K	1080.90	Joback Calculated Property
Cp,gas	1171.44	J/mol×K	1116.05	Joback Calculated Property
Cp,gas	1181.57	J/mol×K	1151.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,6-difluorobenzoyl)-, undecyl ester.

Sources

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

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