Chemical Properties of Benzo[a]pyrene, trans-7,8-diol, TMS

InChI

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

InChI Key

WXSCTZVUFUMHAL-UHFFFAOYSA-N

Formula

C26H28O2Si2

SMILES

C[Si](C)(C)Oc1ccc2ccc3c4ccccc4cc4cc(O[Si](C)(C)C)c1c2c43

Molecular Weight¹

428.68

• 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.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	130.21	kJ/mol	Relay (1.0) Calculated Property
IE	7.29	eV	Relay (1.0) Calculated Property
log10WS	-8.00		Relay (1.0) Calculated Property
logPoct/wat	8.165		Crippen Calculated Property
Inp	[3137.00; 3151.00]
Inp	3137.00		NIST
Inp	3144.00		NIST
Inp	3151.00		NIST
Inp	3137.00		NIST
Tboil	802.37	K	Relay (1.0) Calculated Property
Tfus	441.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 Benzo[a]pyrene, trans-7,8-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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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