Chemical Properties of trans-2-Ethyl-3-methylthiophane (CAS 61568-36-3)

InChI

InChI=1S/C7H14S/c1-3-7-6(2)4-5-8-7/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

InChI Key

XNZCGHZDGZDSBU-NKWVEPMBSA-N

Formula

C7H14S

SMILES

CCC1SCCC1C

Molecular Weight¹

130.25

CAS

61568-36-3

Other Names

• 2-Ethyl-3-methyltetrahydrothiophene, trans-
• trans-2-Ethyl-3-methyl-thiacyclopentane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	12.55	kJ/mol	Joback Calculated Property
logPoct/wat	2.538		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Inp	[986.00; 986.00]
Inp	986.00		NIST
Inp	986.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.56; 396.75]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.61990e+01
Coefficient B			7.88450e-01
Coefficient C			-4.47700e-04
Coefficient D			9.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.56	J/mol×K	273.00	Calculated Property
Cp,gas	190.79	J/mol×K	353.78	Calculated Property
Cp,gas	229.45	J/mol×K	434.56	Calculated Property
Cp,gas	263.84	J/mol×K	515.33	Calculated Property
Cp,gas	294.25	J/mol×K	596.11	Calculated Property
Cp,gas	320.96	J/mol×K	676.89	Calculated Property
Cp,gas	344.28	J/mol×K	757.67	Calculated Property
Cp,gas	364.49	J/mol×K	838.44	Calculated Property
Cp,gas	381.88	J/mol×K	919.22	Calculated Property
Cp,gas	396.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-2-Ethyl-3-methylthiophane.

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.
These property values are available through the Cheméo API. A free account gives you an access key.