Chemical Properties of 2,4-diaminobutanoic acid, trifluoroacetyl-isopropyl ester

InChI

InChI=1S/C11H14F6N2O4/c1-5(2)23-7(20)6(19-9(22)11(15,16)17)3-4-18-8(21)10(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,21)(H,19,22)

InChI Key

QPYOLYVWVHLBGA-UHFFFAOYSA-N

Formula

C11H14F6N2O4

SMILES

CC(C)OC(=O)C(CCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F

Molecular Weight¹

352.23

• 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).
• 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
ΔfG°	-1439.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1838.11	kJ/mol	Joback Calculated Property
ΔfusH°	37.03	kJ/mol	Joback Calculated Property
ΔvapH°	67.33	kJ/mol	Joback Calculated Property
log10WS	-2.77		Crippen Calculated Property
logPoct/wat	1.054		Crippen Calculated Property
McVol	207.010	ml/mol	McGowan Calculated Property
Pc	1903.58	kPa	Joback Calculated Property
Inp	[1453.00; 1453.00]
Inp	1453.00		NIST
Inp	1453.00		NIST
Tboil	723.73	K	Joback Calculated Property
Tc	900.35	K	Joback Calculated Property
Tfus	469.45	K	Joback Calculated Property
Vc	0.832	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[616.93; 671.22]	J/mol×K	[723.73; 900.35]
Cp,gas	616.93	J/mol×K	723.73	Joback Calculated Property
Cp,gas	627.68	J/mol×K	753.17	Joback Calculated Property
Cp,gas	637.71	J/mol×K	782.60	Joback Calculated Property
Cp,gas	647.04	J/mol×K	812.04	Joback Calculated Property
Cp,gas	655.71	J/mol×K	841.48	Joback Calculated Property
Cp,gas	663.76	J/mol×K	870.91	Joback Calculated Property
Cp,gas	671.22	J/mol×K	900.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4-diaminobutanoic acid, trifluoroacetyl-isopropyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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