Chemical Properties of Benzothiazole, 2-methyl- (CAS 120-75-2)

InChI

InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

InChI Key

DXYYSGDWQCSKKO-UHFFFAOYSA-N

Formula

C8H7NS

SMILES

Cc1nc2ccccc2s1

Molecular Weight¹

149.21

CAS

120-75-2

Other Names

• 2-Methylbenzothiazole
• 2-methyl-1,3-benzothiazole
• 2-methylbenzo[d]thiazole
• USAF ek-1853

• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.65	eV	NIST
log10WS	-3.27		Crippen Calculated Property
logPoct/wat	2.605		Crippen Calculated Property
McVol	110.990	ml/mol	McGowan Calculated Property
Inp	[1273.00; 1288.00]
Inp	1288.00		NIST
Inp	1273.00		NIST
Inp	1288.00		NIST
Tboil	511.20	K	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[61.30; 61.70]	kJ/mol	[298.15; 421.00]
ΔvapH	61.70	kJ/mol	298.15	Energet...
ΔvapH	61.30	kJ/mol	421.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[390.95; 538.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.79319e+01
Coefficient B			-6.51965e+03
Coefficient C			-2.14500e+01
Temperature range, min.			390.95
Temperature range, max.			538.05
Pvap	1.33	kPa	390.95	Calculated Property
Pvap	2.81	kPa	407.29	Calculated Property
Pvap	5.59	kPa	423.64	Calculated Property
Pvap	10.53	kPa	439.98	Calculated Property
Pvap	18.92	kPa	456.33	Calculated Property
Pvap	32.56	kPa	472.67	Calculated Property
Pvap	53.95	kPa	489.02	Calculated Property
Pvap	86.41	kPa	505.36	Calculated Property
Pvap	134.19	kPa	521.71	Calculated Property
Pvap	202.67	kPa	538.05	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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