Chemical Properties of DL-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, octadecyl ester

InChI

InChI=1S/C29H53NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-33-28(31)27(26(3)4)30(5)29(32)34-24-9-7-2/h2,26-27H,6,8-25H2,1,3-5H3

InChI Key

KIIKPNIXTMAUQT-UHFFFAOYSA-N

Formula

C29H53NO4

SMILES

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

Molecular Weight¹

479.74

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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°	75.39	kJ/mol	Joback Calculated Property
log10WS	-7.46		Relay (1.0) Calculated Property
logPoct/wat	7.907		Crippen Calculated Property
McVol	435.730	ml/mol	McGowan Calculated Property
Inp	[3160.00; 3160.00]
Inp	3160.00		NIST
Inp	3160.00		NIST
Tboil	692.09	K	Relay (1.0) Calculated Property
Tfus	333.05	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[1521.76; 1625.61]	J/mol×K	[1017.18; 1259.83]
Cp,gas	1521.76	J/mol×K	1017.18	Joback Calculated Property
Cp,gas	1543.47	J/mol×K	1057.62	Joback Calculated Property
Cp,gas	1563.29	J/mol×K	1098.06	Joback Calculated Property
Cp,gas	1581.31	J/mol×K	1138.50	Joback Calculated Property
Cp,gas	1597.63	J/mol×K	1178.94	Joback Calculated Property
Cp,gas	1612.37	J/mol×K	1219.38	Joback Calculated Property
Cp,gas	1625.61	J/mol×K	1259.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, octadecyl 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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