Chemical Properties of Thiepane (CAS 4753-80-4)

InChI

InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2

InChI Key

JWCVYQRPINPYQJ-UHFFFAOYSA-N

Formula

C6H12S

SMILES

C1CCCSCC1

Molecular Weight¹

116.22

CAS

4753-80-4

Other Names

• Hexamethylene sulfide
• Thiacycloheptane
• Thiepin, hexahydro-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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	0.1859		Relay (1.0) Calculated Property
ΔcH°liquid	-4565.25	kJ/mol	NIST
ΔfG°	59.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-87.00	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-113.00 ± 2.00	kJ/mol	NIST
ΔfusH°	3.62	kJ/mol	Joback Calculated Property
ΔvapH°	45.50	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-2.08		Relay (1.0) Calculated Property
logPoct/wat	2.294		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	4233.04	kPa	Joback Calculated Property
Inp	[963.00; 963.00]
Inp	963.00		NIST
Inp	963.00		NIST
Tboil	446.70	K	NIST
Tc	678.79	K	Relay (1.0) Calculated Property
Tfus	280.32	K	Relay (1.0) Calculated Property
Vc	0.341	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.19; 261.28]	J/mol×K	[413.00; 645.41]
Cp,gas	178.19	J/mol×K	413.00	Joback Calculated Property
Cp,gas	194.25	J/mol×K	451.74	Joback Calculated Property
Cp,gas	209.40	J/mol×K	490.47	Joback Calculated Property
Cp,gas	223.64	J/mol×K	529.21	Joback Calculated Property
Cp,gas	237.02	J/mol×K	567.94	Joback Calculated Property
Cp,gas	249.56	J/mol×K	606.68	Joback Calculated Property
Cp,gas	261.28	J/mol×K	645.41	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[293.61; 477.08]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.62592e+01
Coefficient B			-1.98684e+04
Coefficient C			4.71396e+02
Temperature range, min.			293.61
Temperature range, max.			477.08
Pvap	1.33	kPa	293.61	Calculated Property
Pvap	2.62	kPa	314.00	Calculated Property
Pvap	4.96	kPa	334.38	Calculated Property
Pvap	9.12	kPa	354.77	Calculated Property
Pvap	16.27	kPa	375.15	Calculated Property
Pvap	28.25	kPa	395.54	Calculated Property
Pvap	47.83	kPa	415.92	Calculated Property
Pvap	79.09	kPa	436.31	Calculated Property
Pvap	127.92	kPa	456.69	Calculated Property
Pvap	202.65	kPa	477.08	Calculated Property

Similar Compounds

Find more compounds similar to Thiepane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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