Chemical Properties of l-Isoleucine, n-heptafluorobutyryl-, ethyl ester

InChI

InChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22)

InChI Key

FXOBMWXZJDHCEN-UHFFFAOYSA-N

Formula

C12H16F7NO3

SMILES

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

Molecular Weight¹

355.25

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfusH°	30.18	kJ/mol	Joback Calculated Property
ΔvapH°	72.12	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.913		Crippen Calculated Property
McVol	211.320	ml/mol	McGowan Calculated Property
Pc	1561.05	kPa	Joback Calculated Property
Inp	[1250.00; 1250.00]
Inp	1250.00		NIST
Inp	1250.00		NIST
Tboil	478.78	K	Relay (1.0) Calculated Property
Tc	627.05	K	Relay (1.0) Calculated Property
Tfus	292.04	K	Relay (1.0) Calculated Property
Vc	0.760	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.87; 727.41]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.06080e+01
Coefficient B			1.60906e+00
Coefficient C			-1.20090e-03
Coefficient D			3.29860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.87	J/mol×K	273.00	Calculated Property
Cp,gas	422.94	J/mol×K	353.78	Calculated Property
Cp,gas	488.91	J/mol×K	434.56	Calculated Property
Cp,gas	544.82	J/mol×K	515.33	Calculated Property
Cp,gas	591.71	J/mol×K	596.11	Calculated Property
Cp,gas	630.62	J/mol×K	676.89	Calculated Property
Cp,gas	662.61	J/mol×K	757.67	Calculated Property
Cp,gas	688.71	J/mol×K	838.44	Calculated Property
Cp,gas	709.96	J/mol×K	919.22	Calculated Property
Cp,gas	727.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Isoleucine, n-heptafluorobutyryl-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• 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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