Chemical Properties of Perylo[1,12-bcd]thiophene (CAS 31473-75-3)

InChI

InChI=1S/C20H10S/c1-3-11-7-9-15-19-17(11)13(5-1)14-6-2-4-12-8-10-16(21-15)20(19)18(12)14/h1-10H

InChI Key

BBANANIMTSEOOP-UHFFFAOYSA-N

Formula

C20H10S

SMILES

c1cc2ccc3sc4ccc5cccc6c(c1)c2c3c4c56

Molecular Weight¹

282.36

CAS

31473-75-3

• 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	0.6323		Relay (1.0) Calculated Property
ΔfG°	396.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	403.50	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	129.33	kJ/mol	Relay (1.0) Calculated Property
IE	7.16	eV	Relay (1.0) Calculated Property
log10WS	-8.74		Relay (1.0) Calculated Property
logPoct/wat	6.390		Crippen Calculated Property
McVol	200.850	ml/mol	McGowan Calculated Property
Pc	1681.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[498.70; 499.10]
Inp	499.10		NIST
Inp	498.70		NIST
Inp	499.10		NIST
Inp	498.70		NIST
Tboil	791.46	K	Relay (1.0) Calculated Property
Tc	1128.01	K	Relay (1.0) Calculated Property
Tfus	554.24	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Perylo[1,12-bcd]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

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