Chemical Properties of Benzo[b]naphtho[2,1]thiophene, 6-methyl (CAS 84258-70-8)

InChI

InChI=1S/C17H12S/c1-11-10-12-6-2-3-7-13(12)17-16(11)14-8-4-5-9-15(14)18-17/h2-10H,1H3

InChI Key

DAPKAZOYQHFTNG-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1cc2ccccc2c2sc3ccccc3c12

Molecular Weight¹

248.34

CAS

84258-70-8

Other Names

• Benzo[b]naphtho[2,1-d]thiophene, 6-methyl

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	0.5200		Relay (1.0) Calculated Property
ΔfH°gas	282.12	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.45	eV	Relay (1.0) Calculated Property
log10WS	-7.05		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2202.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[410.31; 411.71]
Inp	410.31		NIST
Inp	411.71		NIST
Inp	410.58		NIST
Tboil	708.79	K	Relay (1.0) Calculated Property
Tc	993.59	K	Relay (1.0) Calculated Property
Tfus	381.96	K	Relay (1.0) Calculated Property
Vc	0.708	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to Benzo[b]naphtho[2,1]thiophene, 6-methyl.

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
• McGowan Method
• NIST Webbook

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