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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1360.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.68	kJ/mol	Joback Calculated Property
ΔvapH°	69.39	kJ/mol	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
Inp	[1358.00; 1358.00]
Inp	1358.00		NIST
Inp	1358.00		NIST
Tboil	498.06	K	Relay (1.0) Calculated Property
Tfus	302.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[566.20; 639.97]	J/mol×K	[630.12; 801.92]
Cp,gas	566.20	J/mol×K	630.12	Joback Calculated Property
Cp,gas	580.34	J/mol×K	658.75	Joback Calculated Property
Cp,gas	593.71	J/mol×K	687.39	Joback Calculated Property
Cp,gas	606.33	J/mol×K	716.02	Joback Calculated Property
Cp,gas	618.24	J/mol×K	744.66	Joback Calculated Property
Cp,gas	629.44	J/mol×K	773.29	Joback Calculated Property
Cp,gas	639.97	J/mol×K	801.92	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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