Chemical Properties of L-Isoleucine, N-(trifluoroacetyl)-, butyl ester (CAS 2505-28-4)

InChI

InChI=1S/C12H20F3NO3/c1-4-6-7-19-10(17)9(8(3)5-2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)/t8-,9-/m1/s1

InChI Key

RXCCQFOMEQOSMR-RKDXNWHRSA-N

Formula

C12H20F3NO3

SMILES

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

Molecular Weight¹

283.29

CAS

2505-28-4

Other Names

• Isoleucine, N-(trifluoroacetyl)-, butyl ester, L
• Ile, butyl ester, TFA
• Ile TFA Bu

• 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	0.6213		Relay (1.0) Calculated Property
ΔfG°	-809.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-1360.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.10	kJ/mol	Joback Calculated Property
ΔvapH°	68.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-2.91		Relay (1.0) Calculated Property
logPoct/wat	2.423		Crippen Calculated Property
McVol	204.240	ml/mol	McGowan Calculated Property
Pc	1813.86	kPa	Joback Calculated Property
Inp	[1358.00; 1358.00]
Inp	1358.00		NIST
Inp	1358.00		NIST
Tboil	498.06	K	Relay (1.0) Calculated Property
Tc	658.92	K	Relay (1.0) Calculated Property
Tfus	306.07	K	Relay (1.0) Calculated Property
Vc	0.719	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[571.88; 644.55]	J/mol×K	[647.99; 822.24]
Cp,gas	571.88	J/mol×K	647.99	Joback Calculated Property
Cp,gas	585.76	J/mol×K	677.03	Joback Calculated Property
Cp,gas	598.90	J/mol×K	706.07	Joback Calculated Property
Cp,gas	611.33	J/mol×K	735.12	Joback Calculated Property
Cp,gas	623.07	J/mol×K	764.16	Joback Calculated Property
Cp,gas	634.13	J/mol×K	793.20	Joback Calculated Property
Cp,gas	644.55	J/mol×K	822.24	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Isoleucine, N-(trifluoroacetyl)-, butyl ester.

Sources

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

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