Chemical Properties of Thiirane, methyl- (CAS 1072-43-1)

InChI

InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3

InChI Key

MBNVSWHUJDDZRH-UHFFFAOYSA-N

Formula

C3H6S

SMILES

CC1CS1

Molecular Weight¹

74.14

CAS

1072-43-1

Other Names

• 1,2-Epithiopropane
• 2-Methylthiacyclopropane
• 2-Methylthiirane
• Methylthiirane
• NSC 36643
• NSC 48100
• Propane, 1,2-epithio-
• Propene sulfide
• Propylene episulfide
• Propylene sulfide
• Propylene sulphide
• Thiirane, 2-methyl-

• ω : Acentric Factor.
• 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).
• 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).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2116		Relay (1.0) Calculated Property
PAff	833.30	kJ/mol	NIST
BasG	801.50	kJ/mol	NIST
ΔcH°liquid	-2651.60	kJ/mol	NIST
ΔfH°gas	11.00 ± 1.00	kJ/mol	NIST
ΔfusH°	5.32	kJ/mol	Joback Calculated Property
ΔvapH°	33.29	kJ/mol	Relay (1.0) Calculated Property
IE	[8.60; 8.88]	eV
IE	8.85	eV	NIST
IE	8.70	eV	NIST
IE	8.60 ± 0.20	eV	NIST
IE	8.88	eV	NIST
logPoct/wat	1.122		Crippen Calculated Property
McVol	58.620	ml/mol	McGowan Calculated Property
Pc	5235.81	kPa	Joback Calculated Property
Inp	[606.00; 659.00]
Inp	659.00		NIST
Inp	651.00		NIST
Inp	650.00		NIST
Inp	652.00		NIST
Inp	650.00		NIST
Inp	637.00		NIST
Inp	Outlier 606.00		NIST
Inp	651.00		NIST
Inp	619.00		NIST
Inp	659.00		NIST
I	[875.00; 924.00]
I	875.00		NIST
I	924.00		NIST
I	924.00		NIST
I	900.00		NIST
I	915.00		NIST
I	875.00		NIST
I	900.00		NIST
Tboil	345.70	K	NIST
Tc	564.04	K	Relay (1.0) Calculated Property
Tfus	142.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[83.38; 124.44]	J/mol×K	[322.81; 521.16]
Cp,gas	83.38	J/mol×K	322.81	Joback Calculated Property
Cp,gas	91.42	J/mol×K	355.87	Joback Calculated Property
Cp,gas	98.94	J/mol×K	388.93	Joback Calculated Property
Cp,gas	105.98	J/mol×K	421.99	Joback Calculated Property
Cp,gas	112.55	J/mol×K	455.04	Joback Calculated Property
Cp,gas	118.69	J/mol×K	488.10	Joback Calculated Property
Cp,gas	124.44	J/mol×K	521.16	Joback Calculated Property
ΔvapH	34.60	kJ/mol	347.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 217.22]	kPa	[253.66; 371.18]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42819e+01
Coefficient B			-2.87409e+03
Coefficient C			-4.82860e+01
Temperature range, min.			253.66
Temperature range, max.			371.18
Pvap	1.33	kPa	253.66	Calculated Property
Pvap	3.08	kPa	266.72	Calculated Property
Pvap	6.46	kPa	279.78	Calculated Property
Pvap	12.54	kPa	292.83	Calculated Property
Pvap	22.76	kPa	305.89	Calculated Property
Pvap	38.99	kPa	318.95	Calculated Property
Pvap	63.56	kPa	332.01	Calculated Property
Pvap	99.25	kPa	345.06	Calculated Property
Pvap	149.27	kPa	358.12	Calculated Property
Pvap	217.22	kPa	371.18	Calculated Property

Similar Compounds

Find more compounds similar to Thiirane, 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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