Chemical Properties of Thiazole, 2-methyl- (CAS 3581-87-1)

InChI

InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3

InChI Key

VZWOXDYRBDIHMA-UHFFFAOYSA-N

Formula

C4H5NS

SMILES

Cc1nccs1

Molecular Weight¹

99.15

CAS

3581-87-1

Other Names

• 2-Methylthiazole

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	930.60	kJ/mol	NIST
BasG	898.70	kJ/mol	NIST
log10WS	-0.16		Relay (1.0) Calculated Property
logPoct/wat	1.452		Crippen Calculated Property
McVol	74.090	ml/mol	McGowan Calculated Property
Inp	[763.00; 832.00]
Inp	808.00		NIST
Inp	777.00		NIST
Inp	815.00		NIST
Inp	815.00		NIST
Inp	778.00		NIST
Inp	Outlier 832.00		NIST
Inp	783.00		NIST
Inp	777.00		NIST
Inp	763.00		NIST
Inp	810.00		NIST
Inp	819.00		NIST
Inp	791.00		NIST
Inp	790.00		NIST
Inp	777.00		NIST
Inp	780.00		NIST
Inp	791.00		NIST
Inp	777.00		NIST
Ip	[1218.00; 1268.00]
Ip	1218.00		NIST
Ip	1218.00		NIST
Ip	1268.00		NIST
Ip	1250.00		NIST
Ip	1265.00		NIST
Ip	1239.00		NIST
Ip	1241.00		NIST
Ip	1243.00		NIST
Ip	1250.00		NIST
Ip	1260.00		NIST
Ip	1260.00		NIST
Ip	1228.00		NIST
Ip	1239.00		NIST
Ip	1220.00		NIST
Ip	1222.00		NIST
Ip	1256.00		NIST
Ip	1256.00		NIST
Ip	1268.00		NIST
Ip	1243.00		NIST
Ip	1250.00		NIST
Ip	1260.00		NIST
Ip	1222.00		NIST
S°liquid	[211.88; 211.90]	J/mol×K
S°liquid	211.90	J/mol×K	NIST
S°liquid	211.88	J/mol×K	NIST
S°liquid	211.88	J/mol×K	NIST
Tboil	[401.70; 401.95]	K
Tboil	401.70	K	NIST
Tboil	401.95 ± 0.25	K	NIST
Tfus	248.43 ± 0.05	K	NIST
Ttriple	[246.50; 248.53]	K
Ttriple	248.53	K	Staveley, Lobo and Calado (1981), triple points Compiled value
Ttriple	248.43 ± 0.02	K	NIST
Ttriple	246.50 ± 0.20	K	NIST
Ttriple	248.43 ± 0.02	K	NIST
Ttriple	246.53 ± 0.02	K	NIST
Ttriple	248.43 ± 0.02	K	NIST
Ttriple	246.50 ± 0.20	K	NIST
Ttriple	248.43 ± 0.02	K	NIST
Ttriple	246.53 ± 0.02	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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,liquid	[150.67; 150.70]	J/mol×K	[298.15; 298.15]
Cp,liquid	150.70	J/mol×K	298.15	NIST
Cp,liquid	150.67	J/mol×K	298.15	NIST
Cp,liquid	150.67	J/mol×K	298.15	NIST
ΔfusH	[12.16; 12.16]	kJ/mol	[248.60; 248.60]
ΔfusH	12.16	kJ/mol	248.60	NIST
ΔfusH	12.16	kJ/mol	248.60	NIST
ΔvapH	[39.40; 40.00]	kJ/mol	[373.00; 377.50]
ΔvapH	40.00	kJ/mol	373.00	NIST
ΔvapH	40.00	kJ/mol	373.00	NIST
ΔvapH	39.40	kJ/mol	377.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[296.32; 427.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42228e+01
Coefficient B			-3.23985e+03
Coefficient C			-6.38240e+01
Temperature range, min.			296.32
Temperature range, max.			427.39
Pvap	1.33	kPa	296.32	Calculated Property
Pvap	3.03	kPa	310.88	Calculated Property
Pvap	6.29	kPa	325.45	Calculated Property
Pvap	12.09	kPa	340.01	Calculated Property
Pvap	21.75	kPa	354.57	Calculated Property
Pvap	37.01	kPa	369.14	Calculated Property
Pvap	60.00	kPa	383.70	Calculated Property
Pvap	93.26	kPa	398.26	Calculated Property
Pvap	139.72	kPa	412.83	Calculated Property
Pvap	202.66	kPa	427.39	Calculated Property

Similar Compounds

Find more compounds similar to Thiazole, 2-methyl-.

Sources

• Staveley, Lobo and Calado (1981), triple points ChEDL chemicals 1.5.2, from Staveley, L. A. K.; Lobo, L. Q.; Calado, J. C. G. Triple-Points of Low Melting Substances and Their Use in Cryogenic Work. Cryogenics 1981, 21, 131-144.
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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