Chemical Properties of N-Acetyl-L-alanine amide

InChI

InChI=1S/C5H10N2O2/c1-3(5(6)9)7-4(2)8/h3H,1-2H3,(H2,6,9)(H,7,8)/t3-/m0/s1

InChI Key

DVOVBGJJSFSOPZ-UHFFFAOYSA-N

Formula

C5H10N2O2

SMILES

CC(=O)NC(C)C(N)=O

Molecular Weight¹

130.15

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[21.70; 21.70]	kJ/mol	[431.00; 431.00]
ΔfusH	21.70	kJ/mol	431.00	NIST
ΔfusH	21.70	kJ/mol	431.00	NIST
ΔfusH	21.70	kJ/mol	431.00	NIST
ΔsubH	[115.00; 115.00]	kJ/mol	[376.00; 388.00]
ΔsubH	115.00 ± 1.20	kJ/mol	376.00	NIST
ΔsubH	115.00 ± 3.00	kJ/mol	388.00	NIST
ΔfusS	50.30	J/mol×K	431.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[149.64; 328.72]	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			1.66600e+01
Coefficient B			5.66840e-01
Coefficient C			-3.06000e-04
Coefficient D			5.12200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	149.64	J/mol×K	273.00	Calculated Property
Cp,gas	181.16	J/mol×K	353.78	Calculated Property
Cp,gas	209.40	J/mol×K	434.56	Calculated Property
Cp,gas	234.52	J/mol×K	515.33	Calculated Property
Cp,gas	256.67	J/mol×K	596.11	Calculated Property
Cp,gas	276.03	J/mol×K	676.89	Calculated Property
Cp,gas	292.75	J/mol×K	757.67	Calculated Property
Cp,gas	307.00	J/mol×K	838.44	Calculated Property
Cp,gas	318.93	J/mol×K	919.22	Calculated Property
Cp,gas	328.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to N-Acetyl-L-alanine amide.

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
• Thermodynamics of solvation of some small peptides in water at T = 298.15 K
• 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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