Chemical Properties of Sterigmatocystin, trimethylsilyl ether

InChI

InChI=1S/C21H20O6Si/c1-23-14-10-15-16(11-8-9-24-21(11)26-15)20-18(14)19(22)17-12(25-20)6-5-7-13(17)27-28(2,3)4/h5-11,21H,1-4H3

InChI Key

UZSWUZYHWFHPBP-UHFFFAOYSA-N

Formula

C21H20O6Si

SMILES

COc1cc2c(c3oc4cccc(O[Si](C)(C)C)c4c(=O)c13)C1C=COC1O2

Molecular Weight¹

396.47

• 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	0.8149		Relay (... Calculated Property
ΔfG°	-278.99	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-693.31	kJ/mol	Relay (... Calculated Property
ΔvapH°	118.02	kJ/mol	Relay (... Calculated Property
IE	7.91	eV	Relay (... Calculated Property
log10WS	-5.54		Relay (... Calculated Property
logPoct/wat	4.514		Crippen Calculated Property
Pc	420.04	kPa	Relay (... Calculated Property ⚠️
Inp	[3031.00; 3031.00]
Inp	3031.00		NIST
Inp	3031.00		NIST
Tboil	728.69	K	Relay (... Calculated Property
Tc	1051.38	K	Relay (... Calculated Property
Tfus	403.36	K	Relay (... Calculated Property
Vc	1.100	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Sterigmatocystin, trimethylsilyl 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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