Chemical Properties of Homogentisic acid, TBDMS

InChI

InChI=1S/C26H50O4Si3/c1-24(2,3)31(10,11)28-21-16-17-22(29-32(12,13)25(4,5)6)20(18-21)19-23(27)30-33(14,15)26(7,8)9/h16-18H,19H2,1-15H3

InChI Key

VRJWMCKJWGZEFL-UHFFFAOYSA-N

Formula

C26H50O4Si3

SMILES

CC(C)(C)[Si](C)(C)OC(=O)Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1O[Si](C)(C)C(C)(C)C

Molecular Weight¹

510.93

Other Names

• Homogentisic acid, bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
• Homogentisic acid, triTBDMS

• 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	0.8743		Relay (1.0) Calculated Property
ΔfG°	-217.31	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1210.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	82.74	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	8.546		Crippen Calculated Property
Pc	801.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[2480.00; 2512.00]
Inp	2507.00		NIST
Inp	2480.00		NIST
Inp	2508.00		NIST
Inp	2512.00		NIST
Inp	2486.00		NIST
Inp	2507.00		NIST
Inp	2508.00		NIST
Tboil	641.30	K	Relay (1.0) Calculated Property
Tc	900.40	K	Relay (1.0) Calculated Property
Tfus	373.39	K	Relay (1.0) Calculated Property
Vc	1.703	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Homogentisic acid, TBDMS.

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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