Chemical Properties of 2-Ethylthiacyclohexane (CAS 1613-52-1)

InChI

InChI=1S/C7H14S/c1-2-7-5-3-4-6-8-7/h7H,2-6H2,1H3

InChI Key

GYIFZSXJAVPBLL-UHFFFAOYSA-N

Formula

C7H14S

SMILES

CCC1CCCCS1

Molecular Weight¹

130.26

CAS

1613-52-1

Other Names

• 2-Ethylthiane
• 2-Ethylthiapyran

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	9.38	kJ/mol	Joback Calculated Property
logPoct/wat	2.682		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Inp	[1011.00; 1024.00]
Inp	1024.00		NIST
Inp	1019.00		NIST
Inp	1011.00		NIST
Inp	1011.00		NIST
Inp	1024.00		NIST
Inp	1011.00		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	[140.40; 391.87]	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			-4.72590e+01
Coefficient B			8.05330e-01
Coefficient C			-4.56700e-04
Coefficient D			9.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.40	J/mol×K	273.00	Calculated Property
Cp,gas	184.50	J/mol×K	353.78	Calculated Property
Cp,gas	223.89	J/mol×K	434.56	Calculated Property
Cp,gas	258.85	J/mol×K	515.33	Calculated Property
Cp,gas	289.69	J/mol×K	596.11	Calculated Property
Cp,gas	316.68	J/mol×K	676.89	Calculated Property
Cp,gas	340.10	J/mol×K	757.67	Calculated Property
Cp,gas	360.25	J/mol×K	838.44	Calculated Property
Cp,gas	377.41	J/mol×K	919.22	Calculated Property
Cp,gas	391.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[310.55; 508.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.16872e+01
Coefficient B			-2.85803e+03
Coefficient C			-5.98390e+01
Temperature range, min.			310.55
Temperature range, max.			508.11
Pvap	1.33	kPa	310.55	Calculated Property
Pvap	3.34	kPa	332.50	Calculated Property
Pvap	7.29	kPa	354.45	Calculated Property
Pvap	14.28	kPa	376.40	Calculated Property
Pvap	25.65	kPa	398.35	Calculated Property
Pvap	42.89	kPa	420.31	Calculated Property
Pvap	67.60	kPa	442.26	Calculated Property
Pvap	101.43	kPa	464.21	Calculated Property
Pvap	145.95	kPa	486.16	Calculated Property
Pvap	202.66	kPa	508.11	Calculated Property

Similar Compounds

Find more compounds similar to 2-Ethylthiacyclohexane.

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
• The Yaws Handbook of Vapor Pressure

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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