Chemical Properties of 2H-Thiopyran, tetrahydro- (CAS 1613-51-0)

InChI

InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2

InChI Key

YPWFISCTZQNZAU-UHFFFAOYSA-N

Formula

C5H10S

SMILES

C1CCSCC1

Molecular Weight¹

102.20

CAS

1613-51-0

Other Names

• PENTAMETHYLENE SULFIDE
• PENTHIOPHANE
• TETRAHYDROTHIOPYRAN
• Tetrahydro-2H-thiopyran
• Tetrahydrothiapyran
• Thiacyclohexane
• Thiane

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_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).
• 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).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	855.80	kJ/mol	NIST
BasG	826.00	kJ/mol	NIST
ΔcH°liquid	[-3892.50; -3892.50]	kJ/mol
ΔcH°liquid	-3892.50	kJ/mol	NIST
ΔcH°liquid	-3892.50 ± 0.71	kJ/mol	NIST
ΔfG°	63.24	kJ/mol	Joback Calculated Property
ΔfH°gas	[-63.50; -63.30]	kJ/mol
ΔfH°gas	-63.30	kJ/mol	NIST
ΔfH°gas	-63.50 ± 1.00	kJ/mol	NIST
ΔfH°liquid	[-106.20; -106.00]	kJ/mol
ΔfH°liquid	-106.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-106.20 ± 0.88	kJ/mol	NIST
ΔfusH°	3.13	kJ/mol	Joback Calculated Property
ΔvapH°	[42.70; 42.80]	kJ/mol
ΔvapH°	42.80	kJ/mol	NIST
ΔvapH°	42.70	kJ/mol	NIST
IE	[8.20; 8.45]	eV
IE	8.20	eV	NIST
IE	8.36	eV	NIST
IE	8.39	eV	NIST
IE	8.45	eV	NIST
log10WS	-1.69		Crippen Calculated Property
logPoct/wat	1.904		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Pc	4652.99	kPa	Joback Calculated Property
ρc	290.24 ± 39.86	kg/m3	NIST
Inp	[842.00; 880.00]
Inp	880.00		NIST
Inp	842.00		NIST
Inp	842.00		NIST
Inp	880.00		NIST
Inp	850.00		NIST
Inp	860.00		NIST
S°liquid	218.24	J/mol×K	NIST
Tboil	[414.90; 415.00]	K
Tboil	414.90	K	KDB
Tboil	414.90	K	NIST
Tboil	415.00 ± 0.40	K	NIST
Tc	684.00 ± 22.00	K	NIST
Tfus	[291.50; 292.19]	K
Tfus	292.19	K	KDB
Tfus	291.50 ± 0.10	K	NIST
Tfus	292.14 ± 0.05	K	NIST
Ttriple	292.25 ± 0.07	K	NIST
Vc	0.295	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[141.67; 211.88]	J/mol×K	[385.85; 611.11]
Cp,gas	141.67	J/mol×K	385.85	Joback Calculated Property
Cp,gas	155.26	J/mol×K	423.39	Joback Calculated Property
Cp,gas	168.06	J/mol×K	460.94	Joback Calculated Property
Cp,gas	180.09	J/mol×K	498.48	Joback Calculated Property
Cp,gas	191.38	J/mol×K	536.02	Joback Calculated Property
Cp,gas	201.97	J/mol×K	573.57	Joback Calculated Property
Cp,gas	211.88	J/mol×K	611.11	Joback Calculated Property
Cp,liquid	163.30	J/mol×K	298.15	NIST
ΔfusH	[1.10; 7.77]	kJ/mol	[201.40; 292.30]
ΔfusH	1.10	kJ/mol	201.40	NIST
ΔfusH	7.77	kJ/mol	240.00	NIST
ΔfusH	2.45	kJ/mol	292.30	NIST
ΔfusH	2.45	kJ/mol	292.30	NIST
ΔvapH	[37.20; 42.80]	kJ/mol	[350.00; 385.00]
ΔvapH	42.80 ± 0.20	kJ/mol	350.00	NIST
ΔvapH	39.70	kJ/mol	351.00	NIST
ΔvapH	37.20	kJ/mol	365.50	NIST
ΔvapH	41.40	kJ/mol	376.50	NIST
ΔvapH	39.50	kJ/mol	385.00	NIST
ΔfusS	[5.44; 32.38]	J/mol×K	[201.40; 292.30]
ΔfusS	5.44	J/mol×K	201.40	NIST
ΔfusS	32.38	J/mol×K	240.00	NIST
ΔfusS	8.37	J/mol×K	292.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.74; 202.64]	kPa	[292.14; 443.20]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41416e+01
Coefficient B			-3.43363e+03
Coefficient C			-5.43480e+01
Temperature range, min.			292.14
Temperature range, max.			443.20
Pvap	0.74	kPa	292.14	Calculated Property
Pvap	1.92	kPa	308.92	Calculated Property
Pvap	4.43	kPa	325.71	Calculated Property
Pvap	9.26	kPa	342.49	Calculated Property
Pvap	17.84	kPa	359.28	Calculated Property
Pvap	32.09	kPa	376.06	Calculated Property
Pvap	54.48	kPa	392.85	Calculated Property
Pvap	87.98	kPa	409.63	Calculated Property
Pvap	136.06	kPa	426.42	Calculated Property
Pvap	202.64	kPa	443.20	Calculated Property
Pvap	[1.32; 4669.34]	kPa	[302.15; 657.12]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.31491e+01
Coefficient B			-7.85641e+03
Coefficient C			-1.00487e+01
Coefficient D			5.67464e-06
Temperature range, min.			302.15
Temperature range, max.			657.12
Pvap	1.32	kPa	302.15	Calculated Property
Pvap	8.95	kPa	341.59	Calculated Property
Pvap	37.93	kPa	381.03	Calculated Property
Pvap	116.68	kPa	420.47	Calculated Property
Pvap	286.54	kPa	459.91	Calculated Property
Pvap	598.86	kPa	499.36	Calculated Property
Pvap	1113.39	kPa	538.80	Calculated Property
Pvap	1900.45	kPa	578.24	Calculated Property
Pvap	3047.35	kPa	617.68	Calculated Property
Pvap	4669.34	kPa	657.12	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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