Chemical Properties of 1,3,7-trimethyl-dibenzothiophene

InChI

InChI=1S/C15H14S/c1-9-4-5-12-13(7-9)16-14-8-10(2)6-11(3)15(12)14/h4-8H,1-3H3

InChI Key

RTYGEGPUDNKTKI-UHFFFAOYSA-N

Formula

C15H14S

SMILES

Cc1ccc2c(c1)sc1cc(C)cc(C)c12

Molecular Weight¹

226.34

Other Names

• Dibenzothiophene, 1,3,7-trimethyl

• 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	0.5243		Relay (1.0) Calculated Property
ΔfG°	232.97	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	146.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.23	kJ/mol	Relay (1.0) Calculated Property
IE	7.34	eV	Relay (1.0) Calculated Property
log10WS	-6.72		Relay (1.0) Calculated Property
logPoct/wat	4.980		Crippen Calculated Property
McVol	180.180	ml/mol	McGowan Calculated Property
Pc	2286.14	kPa	Relay (1.0-beta) Calculated Property
Inp	[352.37; 2208.00]
Inp	2208.00		NIST
Inp	354.34		NIST
Inp	352.37		NIST
Tboil	643.73	K	Relay (1.0) Calculated Property
Tc	896.72	K	Relay (1.0) Calculated Property
Tfus	393.10	K	Relay (1.0) Calculated Property
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,3,7-trimethyl-dibenzothiophene.

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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