Chemical Properties of Docosanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester (CAS 56784-02-2)

InChI

InChI=1S/C26H54O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26(27)28-2)29-30(3,4)5/h25H,6-24H2,1-5H3

InChI Key

QSSVMTKWPPSPAQ-UHFFFAOYSA-N

Formula

C26H54O3Si

SMILES

CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)OC

Molecular Weight¹

442.79

CAS

56784-02-2

Other Names

• «alpha»-Hydroxybehenic acid, TMS ether, methyl ester
• «alpha»-Hydroxybehenic acid, TMSi-Me
• Methyl 2-hydroxydocosanoate, tms derivative

• Δ_fH°_gas : Enthalpy of formation 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.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-1109.02	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.58		Relay (1.0) Calculated Property
logPoct/wat	8.811		Crippen Calculated Property
Inp	[2715.00; 2715.00]
Inp	2715.00		NIST
Inp	2715.00		NIST
Tboil	623.10	K	Relay (1.0) Calculated Property
Tc	807.84	K	Relay (1.0) Calculated Property
Tfus	312.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Similar Compounds

Find more compounds similar to Docosanoic acid, 2-[(trimethylsilyl)oxy]-, methyl 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
• NIST Webbook

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