Chemical Properties of 3,4,5-Trihydroxybenzoic acid ethyl ester (3TMS)

InChI

InChI=1S/C18H34O5Si3/c1-11-20-18(19)14-12-15(21-24(2,3)4)17(23-26(8,9)10)16(13-14)22-25(5,6)7/h12-13H,11H2,1-10H3

InChI Key

ILGIXPTYODRSEG-UHFFFAOYSA-N

Formula

C18H34O5Si3

SMILES

CCOC(=O)c1cc(O[Si](C)(C)C)c(O[Si](C)(C)C)c(O[Si](C)(C)C)c1

Molecular Weight¹

414.72

• ω : Acentric Factor.
• 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
ω	0.8628		Relay (1.0) Calculated Property
ΔfH°gas	-1220.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	74.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-4.41		Relay (1.0) Calculated Property
logPoct/wat	5.504		Crippen Calculated Property
Pc	328.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[1927.40; 1927.40]
Inp	1927.40		NIST
Inp	1927.40		NIST
Tboil	600.71	K	Relay (1.0) Calculated Property
Tc	799.66	K	Relay (1.0) Calculated Property
Tfus	334.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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 3,4,5-Trihydroxybenzoic acid ethyl ester (3TMS).

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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