Chemical Properties of l-Isoleucine, n-pentafluoropropionyl-, undecyl ester

InChI

InChI=1S/C20H34F5NO3/c1-4-6-7-8-9-10-11-12-13-14-29-17(27)16(15(3)5-2)26-18(28)19(21,22)20(23,24)25/h15-16H,4-14H2,1-3H3,(H,26,28)

InChI Key

MPCDQFFPLRSOQX-UHFFFAOYSA-N

Formula

C20H34F5NO3

SMILES

CCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC

Molecular Weight¹

431.48

• 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	0.9333		Relay (1.0) Calculated Property
ΔfG°	-1129.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-1935.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.57	kJ/mol	Joback Calculated Property
ΔvapH°	96.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.49	eV	Relay (1.0) Calculated Property
log10WS	-6.55		Relay (1.0) Calculated Property
logPoct/wat	5.789		Crippen Calculated Property
McVol	320.500	ml/mol	McGowan Calculated Property
Pc	984.55	kPa	Joback Calculated Property
Inp	[2018.00; 2018.00]
Inp	2018.00		NIST
Inp	2018.00		NIST
Tboil	572.86	K	Relay (1.0) Calculated Property
Tc	722.13	K	Relay (1.0) Calculated Property
Tfus	326.40	K	Relay (1.0) Calculated Property
Vc	1.168	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1041.61; 1128.54]	J/mol×K	[826.34; 1011.76]
Cp,gas	1041.61	J/mol×K	826.34	Joback Calculated Property
Cp,gas	1058.45	J/mol×K	857.24	Joback Calculated Property
Cp,gas	1074.28	J/mol×K	888.15	Joback Calculated Property
Cp,gas	1089.14	J/mol×K	919.05	Joback Calculated Property
Cp,gas	1103.10	J/mol×K	949.95	Joback Calculated Property
Cp,gas	1116.21	J/mol×K	980.85	Joback Calculated Property
Cp,gas	1128.54	J/mol×K	1011.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Isoleucine, n-pentafluoropropionyl-, undecyl ester.

Sources

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

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