Chemical Properties of cis-2,4-Dimethylthiane (CAS 61568-43-2)

InChI

InChI=1S/C7H14S/c1-6-3-4-8-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

InChI Key

ZUJJNQJNBRWNQH-RNFRBKRXSA-N

Formula

C7H14S

SMILES

CC1CCSC(C)C1

Molecular Weight¹

130.25

CAS

61568-43-2

Other Names

• cis-2,4-dimethyl-thiacyclohexane
• 2,4-Dimethyltetrahydro-2H-thiopyran, cis

• ω : Acentric Factor.
• 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 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2428		Relay (1.0) Calculated Property
ΔfH°gas	-117.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.45	kJ/mol	Joback Calculated Property
ΔvapH°	47.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
logPoct/wat	2.538		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Pc	3364.54	kPa	Joback Calculated Property
Inp	[998.00; 998.00]
Inp	998.00		NIST
Inp	998.00		NIST
Tboil	442.15	K	Relay (1.0) Calculated Property
Tc	657.90	K	Relay (1.0) Calculated Property
Tfus	209.98	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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	[142.67; 398.53]	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			-4.13200e+01
Coefficient B			7.78850e-01
Coefficient C			-4.01300e-04
Coefficient D			6.23000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	142.67	J/mol×K	273.00	Calculated Property
Cp,gas	186.75	J/mol×K	353.78	Calculated Property
Cp,gas	226.47	J/mol×K	434.56	Calculated Property
Cp,gas	262.00	J/mol×K	515.33	Calculated Property
Cp,gas	293.56	J/mol×K	596.11	Calculated Property
Cp,gas	321.33	J/mol×K	676.89	Calculated Property
Cp,gas	345.52	J/mol×K	757.67	Calculated Property
Cp,gas	366.31	J/mol×K	838.44	Calculated Property
Cp,gas	383.92	J/mol×K	919.22	Calculated Property
Cp,gas	398.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to cis-2,4-Dimethylthiane.

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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