Chemical Properties of Benzo[b]naphtho[2,1-d]thiophene (CAS 239-35-0)

InChI

InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H

InChI Key

YEUHHUCOSQOCIX-UHFFFAOYSA-N

Formula

C16H10S

SMILES

c1ccc2c(c1)ccc1c3ccccc3sc21

Molecular Weight¹

234.32

CAS

239-35-0

Other Names

• 1,2-Benzo-9-thiafluorene
• 1,2-Benzodiphenylene sulfide
• 11-thiabenzo[a]fluorene
• Benzo[a]dibenzothiophene
• Benzo[b]naphtho[2,1]thiophene
• Naphtho[1,2-b]thianaphthene
• benzo[b]naphto[2,1-d]thiophene

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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
ΔfH°gas	300.42	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.81	kJ/mol	Relay (1.0) Calculated Property
IE	7.50	eV	Relay (1.0) Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	5.208		Crippen Calculated Property
McVol	174.810	ml/mol	McGowan Calculated Property
Pc	2605.82	kPa	Relay (1.0-beta) Calculated Property
Inp	[387.08; 2333.00]
Inp	Outlier 2333.00		NIST
Inp	389.53		NIST
Inp	389.16		NIST
Inp	389.04		NIST
Inp	389.64		NIST
Inp	389.40		NIST
Inp	389.98		NIST
Inp	389.13		NIST
Inp	389.30		NIST
Inp	389.30		NIST
Inp	389.16		NIST
Inp	389.21		NIST
Inp	389.26		NIST
Inp	389.40		NIST
Inp	388.64		NIST
Inp	388.64		NIST
Inp	389.09		NIST
Inp	389.16		NIST
Inp	387.30		NIST
Inp	389.40		NIST
Inp	388.12		NIST
Inp	388.70		NIST
Inp	388.86		NIST
Inp	388.90		NIST
Inp	388.40		NIST
Inp	388.70		NIST
Inp	389.51		NIST
Inp	389.37		NIST
Inp	387.08		NIST
Inp	388.05		NIST
Tboil	703.93	K	Relay (1.0) Calculated Property
Tc	989.32	K	Relay (1.0) Calculated Property
Tfus	404.36	K	Relay (1.0) Calculated Property
Vc	0.663	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Similar Compounds

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

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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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