Chemical Properties of Scopoletin, tert-butyldimethylsilyl ether

InChI

InChI=1S/C16H22O4Si/c1-16(2,3)21(5,6)20-14-10-12-11(9-13(14)18-4)7-8-15(17)19-12/h7-10H,1-6H3

InChI Key

DMFWNSMRZNRZKR-UHFFFAOYSA-N

Formula

C16H22O4Si

SMILES

COc1cc2ccc(=O)oc2cc1O[Si](C)(C)C(C)(C)C

Molecular Weight¹

306.43

Other Names

• Scopoletin, tbdms 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	0.6955		Relay (... Calculated Property
ΔfG°	-229.63	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-650.71	kJ/mol	Relay (... Calculated Property
ΔvapH°	97.92	kJ/mol	Relay (... Calculated Property
IE	8.20	eV	Relay (... Calculated Property
log10WS	-3.88		Relay (... Calculated Property
logPoct/wat	4.186		Crippen Calculated Property
Pc	1633.67	kPa	Relay (... Calculated Property ⚠️
Inp	[2339.90; 2339.90]
Inp	2339.90		NIST
Inp	2339.90		NIST
Tboil	658.42	K	Relay (... Calculated Property
Tc	865.21	K	Relay (... Calculated Property
Tfus	433.49	K	Relay (... Calculated Property
Vc	0.882	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Scopoletin, tert-butyldimethylsilyl ether.

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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