Chemical Properties of Thiophene, tetrahydro-2,5-dimethyl-, cis- (CAS 5161-13-7)

InChI

InChI=1S/C6H12S/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6+

InChI Key

IBKCTZVPGMUZGZ-OLQVQODUSA-N

Formula

C6H12S

SMILES

CC1CCC(C)S1

Molecular Weight¹

116.22

CAS

5161-13-7

Other Names

• cis-2,5-Dimethylthiophane
• 2,5-Dimethyl-thiolane (Z)
• cis-2,5-Dimethyl-thiacyclopentane
• 2,5-Dimethyltetrahydrothiophene, cis
• cis-2,5-Dimethylthiolane
• cis 2,5-dimethyltetrahydrothiophene

• 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 a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-77.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.96	kJ/mol	Joback Calculated Property
IE	8.03	eV	Relay (1.0) Calculated Property
logPoct/wat	2.290		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Inp	[862.00; 895.00]
Inp	885.00		NIST
Inp	862.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Inp	874.00		NIST
Inp	895.00		NIST
Inp	874.00		NIST
Tboil	410.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[182.34; 258.95]	J/mol×K	[395.32; 607.86]
Cp,gas	182.34	J/mol×K	395.32	Joback Calculated Property
Cp,gas	196.85	J/mol×K	430.74	Joback Calculated Property
Cp,gas	210.64	J/mol×K	466.17	Joback Calculated Property
Cp,gas	223.72	J/mol×K	501.59	Joback Calculated Property
Cp,gas	236.12	J/mol×K	537.02	Joback Calculated Property
Cp,gas	247.85	J/mol×K	572.44	Joback Calculated Property
Cp,gas	258.95	J/mol×K	607.86	Joback Calculated Property
ΔvapH	[39.70; 41.70]	kJ/mol	[377.50; 388.00]
ΔvapH	41.70	kJ/mol	377.50	NIST
ΔvapH	39.70	kJ/mol	388.00	NIST

Similar Compounds

Find more compounds similar to Thiophene, tetrahydro-2,5-dimethyl-, cis-.

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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