Chemical Properties of 2,6-Diphenyl-thiacyclohexanone-4 (CAS 37014-01-0)

InChI

InChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2

InChI Key

PPJHHCQGZVIWAR-UHFFFAOYSA-N

Formula

C17H16OS

SMILES

O=C1CC(c2ccccc2)SC(c2ccccc2)C1

Molecular Weight¹

268.37

CAS

37014-01-0

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔcH°solid	[-9518.60; -9491.80]	kJ/mol
ΔcH°solid	-9518.60 ± 6.70	kJ/mol	NIST
ΔcH°solid	-9491.80 ± 9.70	kJ/mol	NIST
ΔfH°gas	84.10 ± 7.40	kJ/mol	NIST
ΔfusH°	23.94	kJ/mol	Joback Calculated Property
ΔsubH°	[144.00; 144.00]	kJ/mol
ΔsubH°	144.00 ± 3.00	kJ/mol	NIST
ΔsubH°	144.00	kJ/mol	NIST
ΔsubH°	144.00 ± 3.00	kJ/mol	NIST
ΔsubH°	144.00	kJ/mol	NIST
ΔvapH°	108.15	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.565		Crippen Calculated Property
McVol	209.930	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, Ionization energy, 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	[601.04; 689.14]	J/mol×K	[772.45; 1060.36]
Cp,gas	601.04	J/mol×K	772.45	Joback Calculated Property
Cp,gas	620.87	J/mol×K	820.44	Joback Calculated Property
Cp,gas	638.54	J/mol×K	868.42	Joback Calculated Property
Cp,gas	654.12	J/mol×K	916.41	Joback Calculated Property
Cp,gas	667.70	J/mol×K	964.39	Joback Calculated Property
Cp,gas	679.34	J/mol×K	1012.38	Joback Calculated Property
Cp,gas	689.14	J/mol×K	1060.36	Joback Calculated Property
ΔsubH	[136.00; 136.00]	kJ/mol	[375.00; 375.00]
ΔsubH	136.00	kJ/mol	375.00	NIST
ΔsubH	136.00	kJ/mol	375.00	NIST

Similar Compounds

Find more compounds similar to 2,6-Diphenyl-thiacyclohexanone-4.

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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