Chemical Properties of Benzo[a]pyrene, trans-11,12-diol, TMS

InChI

InChI=1S/C26H28O2Si2/c1-29(2,3)27-25-21-13-9-11-17-14-15-19-16-18-10-7-8-12-20(18)24(23(19)22(17)21)26(25)28-30(4,5)6/h7-16H,1-6H3

InChI Key

SEIOHUOFEVNVJT-UHFFFAOYSA-N

Formula

C26H28O2Si2

SMILES

C[Si](C)(C)Oc1c(O[Si](C)(C)C)c2c3ccccc3cc3ccc4cccc1c4c32

Molecular Weight¹

428.67

• 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	0.8538		Relay (... Calculated Property
ΔfG°	217.26	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-260.64	kJ/mol	Relay (... Calculated Property
ΔvapH°	130.01	kJ/mol	Relay (... Calculated Property
IE	7.26	eV	Relay (... Calculated Property
log10WS	-7.50		Relay (... Calculated Property
logPoct/wat	8.165		Crippen Calculated Property
Pc	-9.24	kPa	Relay (... Calculated Property ⚠️
Inp	[2742.00; 2801.00]
Inp	2742.00		NIST
Inp	2760.00		NIST
Inp	2771.00		NIST
Inp	2801.00		NIST
Inp	2742.00		NIST
Tboil	795.07	K	Relay (... Calculated Property
Tc	1123.57	K	Relay (... Calculated Property
Tfus	436.29	K	Relay (... Calculated Property
Vc	1.331	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Benzo[a]pyrene, trans-11,12-diol, TMS.

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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