Chemical Properties of DICYCLOHEXYLSULPHIDE

InChI

InChI=1S/C12H22S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2

InChI Key

FTAORUVBXKFVDA-UHFFFAOYSA-N

Formula

C12H22S

SMILES

C1CCC(SC2CCCCC2)CC1

Molecular Weight¹

198.38

Other Names

• Cyclohexane, 1,1'-thiobis-
• Dicyclohexyl sulfide

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• ρ_c : Critical density (kg/m³).
• 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	0.5150		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfH°gas	-172.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	0.00	kJ/mol	Possible precursors and products of deep hydrodesulfurization of gasoline and distillate fuels IV. Heat capacities, enthalpy increments, vapor pressures, and derived thermodynamic functions for dicyclohexylsulfide between the temperatures (5 and 520) K
ΔvapH°	69.00 ± 0.70	kJ/mol	NIST
IE	8.22	eV	Relay (1.0) Calculated Property
logPoct/wat	4.385		Crippen Calculated Property
McVol	174.570	ml/mol	McGowan Calculated Property
Pc	[2370.00; 2370.00]	kPa
Pc	2370.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	2370.00 ± 200.00	kPa	NIST
ρc	283.47 ± 7.93	kg/m3	NIST
Tboil	559.54	K	Relay (1.0) Calculated Property
Tc	[770.00; 770.00]	K
Tc	770.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	770.00 ± 6.00	K	NIST
Tfus	292.74	K	Relay (1.0) Calculated Property
Vc	0.694	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	5.68	kJ/mol	284.20	NIST
ΔvapH	[53.70; 65.40]	kJ/mol	[429.00; 429.00]
ΔvapH	65.40 ± 0.20	kJ/mol	429.00	NIST
ΔvapH	62.50 ± 0.10	kJ/mol	429.00	NIST
ΔvapH	59.50 ± 0.10	kJ/mol	429.00	NIST
ΔvapH	56.60 ± 0.10	kJ/mol	429.00	NIST
ΔvapH	53.70 ± 0.10	kJ/mol	429.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.31; 635.16]	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			-1.19630e+02
Coefficient B			1.38239e+00
Coefficient C			-7.50800e-04
Coefficient D			1.23200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.31	J/mol×K	273.00	Calculated Property
Cp,gas	280.91	J/mol×K	353.78	Calculated Property
Cp,gas	349.43	J/mol×K	434.56	Calculated Property
Cp,gas	410.23	J/mol×K	515.33	Calculated Property
Cp,gas	463.73	J/mol×K	596.11	Calculated Property
Cp,gas	510.30	J/mol×K	676.89	Calculated Property
Cp,gas	550.34	J/mol×K	757.67	Calculated Property
Cp,gas	584.24	J/mol×K	838.44	Calculated Property
Cp,gas	612.38	J/mol×K	919.22	Calculated Property
Cp,gas	635.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DICYCLOHEXYLSULPHIDE.

Sources

• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Possible precursors and products of deep hydrodesulfurization of gasoline and distillate fuels IV. Heat capacities, enthalpy increments, vapor pressures, and derived thermodynamic functions for dicyclohexylsulfide between the temperatures (5 and 520) K
• Joback Method
• McGowan Method
• NIST Webbook

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