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

InChI

InChI=1S/C16H27NO4/c1-5-7-9-10-11-13-20-15(18)14(3)17(4)16(19)21-12-8-6-2/h2,14H,5,7-13H2,1,3-4H3

InChI Key

MIXQFMFQRJGCPE-UHFFFAOYSA-N

Formula

C16H27NO4

SMILES

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

Molecular Weight¹

297.39

• 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).
• 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
ΔfusH°	48.41	kJ/mol	Joback Calculated Property
ΔvapH°	91.52	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	2.980		Crippen Calculated Property
McVol	252.560	ml/mol	McGowan Calculated Property
Inp	[1949.00; 1949.00]
Inp	1949.00		NIST
Inp	1949.00		NIST
Tboil	600.90	K	Relay (1.0) Calculated Property
Tfus	288.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[711.27; 796.55]	J/mol×K	[684.24; 863.02]
Cp,gas	711.27	J/mol×K	684.24	Joback Calculated Property
Cp,gas	727.69	J/mol×K	714.04	Joback Calculated Property
Cp,gas	743.20	J/mol×K	743.83	Joback Calculated Property
Cp,gas	757.83	J/mol×K	773.63	Joback Calculated Property
Cp,gas	771.58	J/mol×K	803.43	Joback Calculated Property
Cp,gas	784.48	J/mol×K	833.22	Joback Calculated Property
Cp,gas	796.55	J/mol×K	863.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(byt-3-yn-1-yloxycarbonyl)-, heptyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.