Chemical Properties of Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro- (CAS 74601-20-0)

InChI

InChI=1S/C8H12S/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-8H,3-6H2

InChI Key

ASTZLIXTXJMRFI-UHFFFAOYSA-N

Formula

C8H12S

SMILES

C1=CCC2CSCC2C1

Molecular Weight¹

140.25

CAS

74601-20-0

Other Names

• 8-Thiabicyclo[4.3.0]non-3-ene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	33.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.32	kJ/mol	Joback Calculated Property
ΔvapH°	57.34	kJ/mol	Relay (1.0) Calculated Property
IE	[8.00; 8.22]	eV
IE	8.00	eV	NIST
IE	8.22	eV	NIST
logPoct/wat	2.316		Crippen Calculated Property
McVol	113.910	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.16; 322.68]	J/mol×K	[455.72; 693.67]
Cp,gas	233.16	J/mol×K	455.72	Joback Calculated Property
Cp,gas	251.07	J/mol×K	495.38	Joback Calculated Property
Cp,gas	267.68	J/mol×K	535.04	Joback Calculated Property
Cp,gas	283.07	J/mol×K	574.70	Joback Calculated Property
Cp,gas	297.31	J/mol×K	614.36	Joback Calculated Property
Cp,gas	310.49	J/mol×K	654.01	Joback Calculated Property
Cp,gas	322.68	J/mol×K	693.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-.

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
• Joback 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.
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