Chemical Properties of isoleucine, trifluoroacetyl-isopropyl ester

InChI

InChI=1S/C11H18F3NO3/c1-5-7(4)8(9(16)18-6(2)3)15-10(17)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17)

InChI Key

ZDFVPNVHCYATIF-UHFFFAOYSA-N

Formula

C11H18F3NO3

SMILES

CCC(C)C(NC(=O)C(F)(F)F)C(=O)OC(C)C

Molecular Weight¹

269.26

• 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	0.5446		Relay (1.0) Calculated Property
ΔfG°	-820.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-1357.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.99	kJ/mol	Joback Calculated Property
ΔvapH°	64.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-2.43		Relay (1.0) Calculated Property
logPoct/wat	2.031		Crippen Calculated Property
McVol	190.150	ml/mol	McGowan Calculated Property
Pc	1985.89	kPa	Joback Calculated Property
Inp	[1244.00; 1244.00]
Inp	1244.00		NIST
Inp	1244.00		NIST
Tboil	467.38	K	Relay (1.0) Calculated Property
Tc	633.56	K	Relay (1.0) Calculated Property
Tfus	323.07	K	Relay (1.0) Calculated Property
Vc	0.672	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[520.72; 591.81]	J/mol×K	[624.67; 802.39]
Cp,gas	520.72	J/mol×K	624.67	Joback Calculated Property
Cp,gas	534.34	J/mol×K	654.29	Joback Calculated Property
Cp,gas	547.23	J/mol×K	683.91	Joback Calculated Property
Cp,gas	559.39	J/mol×K	713.53	Joback Calculated Property
Cp,gas	570.86	J/mol×K	743.15	Joback Calculated Property
Cp,gas	581.66	J/mol×K	772.77	Joback Calculated Property
Cp,gas	591.81	J/mol×K	802.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to isoleucine, trifluoroacetyl-isopropyl ester.

Sources

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

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