Chemical Properties of Thiophene, 3-(1,1-dimethylethyl)- (CAS 1689-79-8)

InChI

InChI=1S/C8H12S/c1-8(2,3)7-4-5-9-6-7/h4-6H,1-3H3

InChI Key

LZDPZKBVRTYUMQ-UHFFFAOYSA-N

Formula

C8H12S

SMILES

CC(C)(C)c1ccsc1

Molecular Weight¹

140.25

CAS

1689-79-8

Other Names

• 3-(1,1-dimethylethyl) Thiophene
• 3-tert-Butylthiophene
• Thiophene, 3-tert-butyl-

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.54 ± 0.05	eV	NIST
log10WS	-2.54		Crippen Calculated Property
logPoct/wat	3.046		Crippen Calculated Property
McVol	120.470	ml/mol	McGowan Calculated Property
Inp	[1007.00; 1007.00]
Inp	1007.00		NIST
Inp	1007.00		NIST
Inp	1007.00		NIST
Tboil	442.10 ± 1.00	K	NIST
Tfus	218.40 ± 0.80	K	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[332.72; 468.45]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.52552e+01
Coefficient B			-4.02108e+03
Coefficient C			-6.40680e+01
Temperature range, min.			332.72
Temperature range, max.			468.45
Pvap	1.33	kPa	332.72	Calculated Property
Pvap	2.95	kPa	347.80	Calculated Property
Pvap	6.04	kPa	362.88	Calculated Property
Pvap	11.53	kPa	377.96	Calculated Property
Pvap	20.74	kPa	393.04	Calculated Property
Pvap	35.44	kPa	408.13	Calculated Property
Pvap	57.90	kPa	423.21	Calculated Property
Pvap	90.92	kPa	438.29	Calculated Property
Pvap	137.86	kPa	453.37	Calculated Property
Pvap	202.64	kPa	468.45	Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 3-(1,1-dimethylethyl)-.

Sources

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

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