Chemical Properties of Thietane (CAS 287-27-4)

InChI

InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2

InChI Key

XSROQCDVUIHRSI-UHFFFAOYSA-N

Formula

C3H6S

SMILES

C1CSC1

Molecular Weight¹

74.14

CAS

287-27-4

Other Names

• Propane, 1,3-epithio-
• Thiacyclobutane
• Trimethylene sulfide
• Trimethylenesulfide

• 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).
• 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	834.80	kJ/mol	NIST
BasG	805.00	kJ/mol	NIST
ΔcH°liquid	[-2665.20; -2664.30]	kJ/mol
ΔcH°liquid	-2664.30	kJ/mol	NIST
ΔcH°liquid	-2665.20 ± 0.84	kJ/mol	NIST
ΔfG°	70.60	kJ/mol	Joback Calculated Property
ΔfH°gas	[59.90; 61.10]	kJ/mol
ΔfH°gas	59.90	kJ/mol	NIST
ΔfH°gas	61.10 ± 1.30	kJ/mol	NIST
ΔfH°liquid	[24.00; 25.20]	kJ/mol
ΔfH°liquid	24.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	25.20 ± 1.20	kJ/mol	NIST
ΔfusH°	2.15	kJ/mol	Joback Calculated Property
ΔvapH°	[35.80; 36.01]	kJ/mol
ΔvapH°	36.01	kJ/mol	NIST
ΔvapH°	35.80	kJ/mol	NIST
ΔvapH°	35.90	kJ/mol	NIST
ΔvapH°	35.90 ± 0.20	kJ/mol	NIST
IE	[8.50; 8.65]	eV
IE	8.61	eV	NIST
IE	8.61	eV	NIST
IE	8.50	eV	NIST
IE	8.65 ± 0.01	eV	NIST
IE	8.65	eV	NIST
log10WS	-0.86		Crippen Calculated Property
logPoct/wat	1.123		Crippen Calculated Property
McVol	58.620	ml/mol	McGowan Calculated Property
Pc	5704.58	kPa	Joback Calculated Property
Inp	[743.00; 744.00]
Inp	744.00		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	743.00		NIST
S°liquid	184.93	J/mol×K	NIST
Tboil	[367.00; 368.10]	K
Tboil	367.90	K	NIST
Tboil	368.10	K	NIST
Tboil	367.00 ± 3.00	K	NIST
Tc	540.19	K	Joback Calculated Property
Tfus	225.68	K	Joback Calculated Property
Ttriple	199.91 ± 0.01	K	NIST
Vc	0.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[79.04; 122.73]	J/mol×K	[331.55; 540.19]
T(K) Ideal gas heat capacity (J/mol×K) 80 90 100 110 120 350 400 450 500
Cp,gas	79.04	J/mol×K	331.55	Joback Calculated Property
Cp,gas	87.68	J/mol×K	366.32	Joback Calculated Property
Cp,gas	95.74	J/mol×K	401.10	Joback Calculated Property
Cp,gas	103.24	J/mol×K	435.87	Joback Calculated Property
Cp,gas	110.22	J/mol×K	470.64	Joback Calculated Property
Cp,gas	116.70	J/mol×K	505.42	Joback Calculated Property
Cp,gas	122.73	J/mol×K	540.19	Joback Calculated Property
Cp,liquid	112.59	J/mol×K	294.37	NIST
ΔfusH	[0.67; 8.24]	kJ/mol	[176.70; 199.90]
ΔfusH	0.67	kJ/mol	176.70	NIST
ΔfusH	8.24	kJ/mol	199.90	NIST
ΔfusH	8.24	kJ/mol	199.90	NIST
ΔvapH	[32.32; 36.50]	kJ/mol	[334.00; 368.10]
ΔvapH	36.50	kJ/mol	334.00	NIST
ΔvapH	34.60	kJ/mol	362.50	NIST
ΔvapH	32.32	kJ/mol	368.10	NIST
ΔfusS	[3.77; 41.25]	J/mol×K	[176.70; 199.90]
ΔfusS	3.77	J/mol×K	176.70	NIST
ΔfusS	41.25	J/mol×K	199.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 204.20]	kPa	[268.65; 392.95]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43057e+01
Coefficient B			-3.11206e+03
Coefficient C			-4.66510e+01
Temperature range, min.			268.65
Temperature range, max.			392.95
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350
Pvap	1.33	kPa	268.65	Calculated Property
Pvap	3.03	kPa	282.46	Calculated Property
Pvap	6.29	kPa	296.27	Calculated Property
Pvap	12.09	kPa	310.08	Calculated Property
Pvap	21.77	kPa	323.89	Calculated Property
Pvap	37.09	kPa	337.71	Calculated Property
Pvap	60.21	kPa	351.52	Calculated Property
Pvap	93.71	kPa	365.33	Calculated Property
Pvap	140.58	kPa	379.14	Calculated Property
Pvap	204.20	kPa	392.95	Calculated Property
Pvap	[1.33; 6130.28]	kPa	[268.15; 603.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.13704e+01
Coefficient B			-6.54879e+03
Coefficient C			-8.42079e+00
Coefficient D			5.83091e-06
Temperature range, min.			268.15
Temperature range, max.			603.00
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 6000 300 400 500 600
Pvap	1.33	kPa	268.15	Calculated Property
Pvap	9.86	kPa	305.36	Calculated Property
Pvap	44.25	kPa	342.56	Calculated Property
Pvap	141.36	kPa	379.77	Calculated Property
Pvap	356.31	kPa	416.97	Calculated Property
Pvap	758.73	kPa	454.18	Calculated Property
Pvap	1430.11	kPa	491.38	Calculated Property
Pvap	2465.73	kPa	528.59	Calculated Property
Pvap	3982.11	kPa	565.79	Calculated Property
Pvap	6130.28	kPa	603.00	Calculated Property

Similar Compounds

Find more compounds similar to Thietane.

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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