Chemical Properties of Heptadecanoic acid, tert-butyldimethylsilyl ester (CAS 104255-81-4)

InChI

InChI=1S/C23H48O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)25-26(5,6)23(2,3)4/h7-21H2,1-6H3

InChI Key

PADPNPKFJSPJIC-UHFFFAOYSA-N

Formula

C23H48O2Si

SMILES

CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C

Molecular Weight¹

384.71

CAS

104255-81-4

Other Names

• Heptadecanoic acid, TBDMS
• Margaric acid, TBDMS ester
• Margaric acid, TBDMS
• Margarate, TBDMS
• Margaric acid, DMTBS
• Heptadecanoic acid, tbdms derivative

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• P_c : Critical Pressure (kPa).
• 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	-922.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.78	eV	Relay (1.0) Calculated Property
log10WS	-7.44		Relay (1.0) Calculated Property
logPoct/wat	8.406		Crippen Calculated Property
Pc	705.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[2373.00; 2388.00]
Inp	2388.00		NIST
Inp	2388.00		NIST
Inp	2387.00		NIST
Inp	2388.00		NIST
Inp	Outlier 2373.00		NIST
Inp	2388.00		NIST
Tboil	598.39	K	Relay (1.0) Calculated Property
Tc	803.70	K	Relay (1.0) Calculated Property
Tfus	293.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 Heptadecanoic acid, tert-butyldimethylsilyl 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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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