Chemical Properties of D-Alanine, N-propargyloxycarbonyl-, propargyl ester

InChI

InChI=1S/C10H11NO4/c1-4-6-14-9(12)8(3)11-10(13)15-7-5-2/h1-2,8H,6-7H2,3H3,(H,11,13)

InChI Key

DUPASYGKEDEDEO-UHFFFAOYSA-N

Formula

C10H11NO4

SMILES

C#CCOC(=O)NC(C)C(=O)OCC#C

Molecular Weight¹

209.20

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.92	kJ/mol	Joback Calculated Property
logPoct/wat	-0.089		Crippen Calculated Property
McVol	159.420	ml/mol	McGowan Calculated Property
Inp	[1530.00; 1530.00]
Inp	1530.00		NIST
Inp	1530.00		NIST
Tboil	529.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[243.80; 473.52]	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			6.92820e+01
Coefficient B			7.38520e-01
Coefficient C			-3.74660e-04
Coefficient D			4.03800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.80	J/mol×K	273.00	Calculated Property
Cp,gas	285.45	J/mol×K	353.78	Calculated Property
Cp,gas	322.77	J/mol×K	434.56	Calculated Property
Cp,gas	355.89	J/mol×K	515.33	Calculated Property
Cp,gas	384.94	J/mol×K	596.11	Calculated Property
Cp,gas	410.04	J/mol×K	676.89	Calculated Property
Cp,gas	431.32	J/mol×K	757.67	Calculated Property
Cp,gas	448.91	J/mol×K	838.44	Calculated Property
Cp,gas	462.93	J/mol×K	919.22	Calculated Property
Cp,gas	473.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-propargyloxycarbonyl-, propargyl 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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