Chemical Properties of DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, butyl ester

InChI

InChI=1S/C13H21NO4/c1-5-7-9-17-12(15)11(3)14(4)13(16)18-10-8-6-2/h2,11H,5,7-10H2,1,3-4H3

InChI Key

OFZZXCRJBHLTOD-UHFFFAOYSA-N

Formula

C13H21NO4

SMILES

C#CCCOC(=O)N(C)C(C)C(=O)OCCCC

Molecular Weight¹

255.31

• 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_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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-625.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.64	kJ/mol	Joback Calculated Property
ΔvapH°	82.25	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.99		Relay (1.0) Calculated Property
logPoct/wat	1.810		Crippen Calculated Property
McVol	210.290	ml/mol	McGowan Calculated Property
Inp	[1664.00; 1664.00]
Inp	1664.00		NIST
Inp	1664.00		NIST
Tboil	571.11	K	Relay (1.0) Calculated Property
Tfus	275.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[317.95; 687.12]	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			4.32950e+01
Coefficient B			1.16516e+00
Coefficient C			-6.05930e-04
Coefficient D			8.45900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	317.95	J/mol×K	273.00	Calculated Property
Cp,gas	383.41	J/mol×K	353.78	Calculated Property
Cp,gas	442.14	J/mol×K	434.56	Calculated Property
Cp,gas	494.40	J/mol×K	515.33	Calculated Property
Cp,gas	540.46	J/mol×K	596.11	Calculated Property
Cp,gas	580.59	J/mol×K	676.89	Calculated Property
Cp,gas	615.05	J/mol×K	757.67	Calculated Property
Cp,gas	644.11	J/mol×K	838.44	Calculated Property
Cp,gas	668.05	J/mol×K	919.22	Calculated Property
Cp,gas	687.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, butyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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