Chemical Properties of 2H-Thiopyran, tetrahydro-4-methyl- (CAS 5161-17-1)

InChI

InChI=1S/C6H12S/c1-6-2-4-7-5-3-6/h6H,2-5H2,1H3

InChI Key

MCSVISNPQJAWJX-UHFFFAOYSA-N

Formula

C6H12S

SMILES

CC1CCSCC1

Molecular Weight¹

116.22

CAS

5161-17-1

Other Names

• 4-Methyl thiacyclohexane
• 4-Methyltetrahydro-2H-thiopyrane
• 4-Methylthiacyclohexane
• 4-Methylthiane
• Thiopyran, tetrahydro-4-methyl-

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.2450		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	63.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-83.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.79	kJ/mol	Joback Calculated Property
ΔvapH°	45.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	2.150		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3849.94	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[925.00; 940.00]
Inp	940.00		NIST
Inp	925.00		NIST
Inp	940.00		NIST
Inp	925.00		NIST
Tboil	427.36	K	Relay (1.0) Calculated Property
Tc	665.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	245.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.350	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[40.80; 42.80]	kJ/mol	[391.00; 401.00]
ΔvapH	42.80	kJ/mol	391.00	NIST
ΔvapH	40.80	kJ/mol	401.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[119.19; 340.28]	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			-4.63500e+01
Coefficient B			7.10330e-01
Coefficient C			-4.02300e-04
Coefficient D			7.86000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.19	J/mol×K	273.00	Calculated Property
Cp,gas	158.08	J/mol×K	353.78	Calculated Property
Cp,gas	192.81	J/mol×K	434.56	Calculated Property
Cp,gas	223.63	J/mol×K	515.33	Calculated Property
Cp,gas	250.78	J/mol×K	596.11	Calculated Property
Cp,gas	274.52	J/mol×K	676.89	Calculated Property
Cp,gas	295.09	J/mol×K	757.67	Calculated Property
Cp,gas	312.74	J/mol×K	838.44	Calculated Property
Cp,gas	327.72	J/mol×K	919.22	Calculated Property
Cp,gas	340.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[313.82; 473.35]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.34049e+01
Coefficient B			-3.37112e+03
Coefficient C			-5.68200e+01
Temperature range, min.			313.82
Temperature range, max.			473.35
Pvap	1.33	kPa	313.82	Calculated Property
Pvap	3.11	kPa	331.55	Calculated Property
Pvap	6.54	kPa	349.27	Calculated Property
Pvap	12.64	kPa	367.00	Calculated Property
Pvap	22.74	kPa	384.72	Calculated Property
Pvap	38.52	kPa	402.45	Calculated Property
Pvap	62.00	kPa	420.17	Calculated Property
Pvap	95.45	kPa	437.90	Calculated Property
Pvap	141.43	kPa	455.62	Calculated Property
Pvap	202.66	kPa	473.35	Calculated Property

Similar Compounds

Find more compounds similar to 2H-Thiopyran, tetrahydro-4-methyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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