Chemical Properties of Benzo[2,3]phenanthro[4,5]thiophene, 9-methyl

InChI

InChI=1S/C19H12S/c1-11-5-6-13-10-14-8-7-12-3-2-4-16-17(12)18(14)19(20-16)15(13)9-11/h2-10H,1H3

InChI Key

XURXPZTUILTPNB-UHFFFAOYSA-N

Formula

C19H12S

SMILES

Cc1ccc2cc3ccc4cccc5sc(c2c1)c3c45

Molecular Weight¹

272.36

• 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	0.6016		Relay (1.0) Calculated Property
ΔfG°	351.03	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	307.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	116.80	kJ/mol	Relay (1.0) Calculated Property
IE	7.07	eV	Relay (1.0) Calculated Property
log10WS	-8.17		Relay (1.0) Calculated Property
logPoct/wat	6.107		Crippen Calculated Property
McVol	201.920	ml/mol	McGowan Calculated Property
Pc	1752.70	kPa	Relay (1.0-beta) Calculated Property
Inp	[456.63; 456.63]
Inp	456.63		NIST
Inp	456.63		NIST
Tboil	766.63	K	Relay (1.0) Calculated Property
Tc	1065.35	K	Relay (1.0) Calculated Property
Tfus	461.54	K	Relay (1.0) Calculated Property
Vc	0.787	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[2,3]phenanthro[4,5]thiophene, 9-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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