Chemical Properties of Butanoic acid, 3-[(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester (CAS 91998-39-9)

InChI

InChI=1S/C16H36O3Si2/c1-13(18-20(8,9)15(2,3)4)12-14(17)19-21(10,11)16(5,6)7/h13H,12H2,1-11H3

InChI Key

MTLHHAQBPSTUCQ-UHFFFAOYSA-N

Formula

C16H36O3Si2

SMILES

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

Molecular Weight¹

332.63

CAS

91998-39-9

Other Names

• (.+/-.)-3-Hydroxybutyric acid, tert-butyldimethylsilyl ether, tert-butyldimethylsilyl ester
• 3-Hydroxybutyric acid, diTBDMS
• 3-Hydroxybutyric acid, 2tbdms derivative

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6187		Relay (1.0) Calculated Property
ΔfG°	-264.70	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-995.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	63.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-2.79		Relay (1.0) Calculated Property
logPoct/wat	5.335		Crippen Calculated Property
Pc	1522.30	kPa	Relay (1.0-beta) Calculated Property
Inp	[1576.80; 1594.00]
Inp	1594.00		NIST
Inp	1580.00		NIST
Inp	1576.80		NIST
Inp	1592.00		NIST
Inp	1594.00		NIST
Inp	1580.00		NIST
Inp	1592.00		NIST
Tboil	510.35	K	Relay (1.0) Calculated Property
Tc	733.03	K	Relay (1.0) Calculated Property
Tfus	303.11	K	Relay (1.0) Calculated Property
Vc	1.137	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-[(tert-butyldimethylsilyl)oxy]-, 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

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