Chemical Properties of 3-Methylbenzo[b]naphtho[2,1-d]thiophene (CAS 4567-45-7)

InChI

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

InChI Key

JESYLDJZJBANHW-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1ccc2c(ccc3c4ccccc4sc23)c1

Molecular Weight¹

248.34

CAS

4567-45-7

Other Names

• 3-methylbenzo[b]naphtho[2,1-d]thiopene
• Benzo[b]naphtho[2,1]thiophene, 3-methyl
• Benzo[b]naphtho[2,1-d]thiophene, 3-methyl

• 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.
• 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	0.5266		Relay (1.0) Calculated Property
ΔfG°	329.04	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	249.99	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.45	eV	Relay (1.0) Calculated Property
log10WS	-7.15		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2218.59	kPa	Relay (1.0-beta) Calculated Property
Inp	[406.20; 407.70]
Inp	406.20		NIST
Inp	407.60		NIST
Inp	407.70		NIST
Inp	407.55		NIST
Inp	406.53		NIST
Inp	406.53		NIST
Inp	406.20		NIST
Tboil	721.24	K	Relay (1.0) Calculated Property
Tc	987.03	K	Relay (1.0) Calculated Property
Tfus	402.10	K	Relay (1.0) Calculated Property
Vc	0.713	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbenzo[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.