Chemical Properties of 2H-Thiopyran, tetrahydro-3-methyl- (CAS 5258-50-4)

InChI

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

InChI Key

WTPRCAYZVQKROM-UHFFFAOYSA-N

Formula

C6H12S

SMILES

CC1CCCSC1

Molecular Weight¹

116.22

CAS

5258-50-4

Other Names

• 3-Methyltetrahydro-2H-thiopyrane
• 3-Methylthiacyclohexane
• 3-Methylthiane
• Thiopyran, tetrahydro-3-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	0.2157		Relay (1.0) Calculated Property
ΔfG°	63.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-89.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.79	kJ/mol	Joback Calculated Property
ΔvapH°	42.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-2.33		Relay (1.0) Calculated Property
logPoct/wat	2.150		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3930.78	kPa	Joback Calculated Property
Inp	[922.00; 953.00]
Inp	939.00		NIST
Inp	953.00		NIST
Inp	922.00		NIST
Inp	922.00		NIST
Inp	939.00		NIST
Inp	953.00		NIST
Tboil	424.18	K	Relay (1.0) Calculated Property
Tc	648.52	K	Relay (1.0) Calculated Property
Tfus	204.42	K	Relay (1.0) Calculated Property
Vc	0.343	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.17; 260.03]	J/mol×K	[404.06; 626.29]
Cp,gas	180.17	J/mol×K	404.06	Joback Calculated Property
Cp,gas	195.45	J/mol×K	441.10	Joback Calculated Property
Cp,gas	209.91	J/mol×K	478.14	Joback Calculated Property
Cp,gas	223.57	J/mol×K	515.18	Joback Calculated Property
Cp,gas	236.46	J/mol×K	552.22	Joback Calculated Property
Cp,gas	248.61	J/mol×K	589.25	Joback Calculated Property
Cp,gas	260.03	J/mol×K	626.29	Joback Calculated Property
ΔvapH	[40.70; 42.50]	kJ/mol	[390.50; 398.00]
ΔvapH	42.50	kJ/mol	390.50	NIST
ΔvapH	40.70	kJ/mol	398.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[313.32; 473.53]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.33673e+01
Coefficient B			-3.36024e+03
Coefficient C			-5.64170e+01
Temperature range, min.			313.32
Temperature range, max.			473.53
Pvap	1.33	kPa	313.32	Calculated Property
Pvap	3.11	kPa	331.12	Calculated Property
Pvap	6.55	kPa	348.92	Calculated Property
Pvap	12.66	kPa	366.72	Calculated Property
Pvap	22.78	kPa	384.52	Calculated Property
Pvap	38.59	kPa	402.33	Calculated Property
Pvap	62.09	kPa	420.13	Calculated Property
Pvap	95.55	kPa	437.93	Calculated Property
Pvap	141.49	kPa	455.73	Calculated Property
Pvap	202.63	kPa	473.53	Calculated Property

Similar Compounds

Find more compounds similar to 2H-Thiopyran, tetrahydro-3-methyl-.

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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