Chemical Properties of 3,3-dimethyl-thiacyclohexane

InChI

InChI=1S/C7H14S/c1-7(2)4-3-5-8-6-7/h3-6H2,1-2H3

InChI Key

VTTAITZGCXLKBP-UHFFFAOYSA-N

Formula

C7H14S

SMILES

CC1(C)CCCSC1

Molecular Weight¹

130.26

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2285		Relay (1.0) Calculated Property
ΔfG°	66.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-118.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.08	kJ/mol	Joback Calculated Property
ΔvapH°	47.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Pc	3690.97	kPa	Joback Calculated Property
Inp	[989.00; 989.00]
Inp	989.00		NIST
Inp	989.00		NIST
Tboil	430.06	K	Relay (1.0) Calculated Property
Tc	666.68	K	Relay (1.0) Calculated Property
Tfus	217.14	K	Relay (1.0) Calculated Property
Vc	0.397	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[136.47; 399.20]	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			-9.72500e+01
Coefficient B			1.09725e+00
Coefficient C			-9.89300e-04
Coefficient D			3.88500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	136.47	J/mol×K	273.00	Calculated Property
Cp,gas	184.32	J/mol×K	353.78	Calculated Property
Cp,gas	224.63	J/mol×K	434.56	Calculated Property
Cp,gas	258.64	J/mol×K	515.33	Calculated Property
Cp,gas	287.58	J/mol×K	596.11	Calculated Property
Cp,gas	312.68	J/mol×K	676.89	Calculated Property
Cp,gas	335.16	J/mol×K	757.67	Calculated Property
Cp,gas	356.25	J/mol×K	838.44	Calculated Property
Cp,gas	377.19	J/mol×K	919.22	Calculated Property
Cp,gas	399.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,3-dimethyl-thiacyclohexane.

Sources

• Cheméo Relay (1.0)
• 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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