Chemical Properties of L-Isoleucine (CAS 73-32-5)

InChI

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1

InChI Key

AGPKZVBTJJNPAG-CRCLSJGQSA-N

Formula

C6H13NO2

SMILES

CCC(C)C(N)C(=O)O

Molecular Weight¹

131.17

CAS

73-32-5

Other Names

• (2S,3S)-.alpha.-amino-.beta.-methyl-n-valeric acid
• (2S,3S)-.alpha.-amino-.beta.-methylvaleric acid
• (2S,3S)-2-amino-3-methylpentanoic acid
• (2S,3S)-«alpha»-Amino-«beta»-methyl-n-valeric acid
• (S)-isoleucine
• (S,S)-isoleucine
• .alpha.-amino-.beta.-methylvaleric acid
• 2-Amino-3-methylpentanoic acid, (S-(R*,R*))-
• 2-amino-3-methylpentanoic acid
• 2-amino-3-methylvaleric acid
• 2S,3S-isoleucine
• Acetic acid, amino(1-methylpropyl)-, (R*,R*)-
• Acetic acid, amino-sec-butyl-
• L-(+)-isoleucine
• L-Ile
• L-norvaline, 3-methyl-, erythro-
• NSC 46708
• Norvaline, 3-methyl-, erythro-
• Pentanoic acid, 2-amino-3-methyl-, (2S,3S)-
• Valeric acid, 2-amino-3-methyl-
• [S-(R*,R*)]-2-amino-3-methylpentanoic acid
• erythro-L-isoleucine
• isoleucine, L-
• pentanoic acid, 2-amino-3-methyl-, [S-(R*,R*)]-
• sec-C4H9CH(NH2)COOH
• «alpha»-Amino-«beta»-methylvaleric acid, (2S,3S)-
• Isoleucine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	0.6552		Relay (1.0) Calculated Property
PAff	[917.40; 923.40]	kJ/mol
PAff	917.40	kJ/mol	NIST
PAff	923.40	kJ/mol	NIST
BasG	883.50	kJ/mol	NIST
ΔcH°solid	[-3578.30; -3572.00]	kJ/mol
ΔcH°solid	-3578.30 ± 1.40	kJ/mol	NIST
ΔcH°solid	-3572.00 ± 0.30	kJ/mol	NIST
ΔfG°	-282.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-512.47	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-640.60; -638.10]	kJ/mol
ΔfH°solid	-640.60 ± 1.90	kJ/mol	NIST
ΔfH°solid	-638.10	kJ/mol	NIST
ΔfusH°	19.59	kJ/mol	Joback Calculated Property
ΔvapH°	69.96	kJ/mol	Relay (1.0) Calculated Property
IE	[8.66; 9.50]	eV
IE	8.66	eV	NIST
IE	9.50 ± 0.20	eV	NIST
log10WS	-0.74		Relay (1.0) Calculated Property
logPoct/wat	0.444		Crippen Calculated Property
McVol	112.820	ml/mol	McGowan Calculated Property
Pc	3754.57	kPa	Joback Calculated Property
S°solid,1 bar	207.99	J/mol×K	NIST
Tboil	483.11	K	Relay (1.0) Calculated Property
Tc	681.44	K	Relay (1.0) Calculated Property
Tfus	442.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.383	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.13; 376.70]	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			5.16100e+00
Coefficient B			6.98340e-01
Coefficient C			-4.25000e-04
Coefficient D			9.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.13	J/mol×K	273.00	Calculated Property
Cp,gas	203.37	J/mol×K	353.78	Calculated Property
Cp,gas	236.43	J/mol×K	434.56	Calculated Property
Cp,gas	265.61	J/mol×K	515.33	Calculated Property
Cp,gas	291.23	J/mol×K	596.11	Calculated Property
Cp,gas	313.59	J/mol×K	676.89	Calculated Property
Cp,gas	333.01	J/mol×K	757.67	Calculated Property
Cp,gas	349.79	J/mol×K	838.44	Calculated Property
Cp,gas	364.25	J/mol×K	919.22	Calculated Property
Cp,gas	376.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Isoleucine.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heterogeneous interaction between zwitterions of some l- -amino acids and ethanol molecule in water at 298.15K
• KCl effect on the solubility of five different amino acids in water
• Solubility of l-serine, l-threonine and l-isoleucine in aqueous aliphatic alcohol solutions
• Intermolecular/interionic interactions in L-isoleucine-, L-proline-, and L-glutamine-aqueous electrolyte systems
• Thermodynamics of proton dissociations from aqueous threonine and isoleucine at temperatures from (278.15 to 393.15) K, molalities from (0.01 to 1.0) mol * kg-1, and at the pressure 0.35 MPa: Apparent molar heat capacities and apparent molar volumes of zwitterionic, protonated cationic, and deprotonated anionic forms
• The effect of ammonium sulfate on the solubility of amino acids in water at (298.15 and 323.15) K
• Study of the interactions of PAMAM-NH2 G4 dendrimer with selected natural amino acids in aqueous solutions
• Study of (solute + solute) and (solute + solvent) interactions of homologous series of some .alpha.-amino acids in aqueous-streptomycin sulfate solutions at different temperatures by using physicochemical methods
• Physicochemical study of solute-solute and solute-solvent interactions of glycine, L-alanine, L-valine and L-isoleucine in aqueous-D-mannose solutions at temperatures from 293.15 K to 318.15 K
• Study of solute-solute and solute-solvent interactions of homologous series of some .alpha.-amino acids in aqueous-D-xylose solutions at different temperatures by using physicochemical methods
• Effect of concentration and temperature on apparent molar properties of homologous alpha-amino acids in aqueous-semicarbazide hydrochloride solutions: A quest on the concept of kosmotropic/chaotropic behaviour of amino acids
• Expliciting the {Ciprofloxacin Hydrochloride + (Glycine/l-Isoleucine)} Interactions in Aqueous Solution over the Temperature range T = 288.15-323.15 K and at Pressure p = 1 x 105 Pa: Volumetric, Acoustic, Calorimetric, and Absorption studies
• Electrolytic Effect on the Solubility and Solvation Thermodynamics of l-Serine and l-Isoleucine in Aqueous Media
• Studies on the Diffusion Coefficients of Amino Acids in Aqueous Solutions
• Infinite Dilution Binary Diffusion Coefficients of Several r-Amino Acids in Water over a Temperature Range from (293.2 to 333.2) K with the Taylor Dispersion Technique
• Enthalpic Interaction Coefficients of Several l-a-Amino Acids in Aqueous Sodium Chloride Solutions at 298.15 K
• Densities and Speeds of Sound in L-Leucine/L-Isoleucine + Aqueous K2SO4/KNO3 Systems at (298.15 to 323.15) K
• Joback Method
• McGowan Method
• NIST Webbook

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