Chemical Properties of 2-ACETYL-3-METHYLTHIOPHENE

InChI

InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChI Key

YBJDKNXEWQSGEL-UHFFFAOYSA-N

Formula

C7H8OS

SMILES

CC(=O)c1sccc1C

Molecular Weight¹

140.21

Other Names

• 1-(3-Methyl-2-thienyl)ethanone
• 1-(3-methyl-2-thienyl)ethan-1-one
• 3-methyl-2-acetylthiophene
• 3-methyl-2-thienyl methyl ketone
• Ethanone, 1-(3-methyl-2-thienyl)-
• Thiophene, 2-acetyl-3-methyl
• thiophene, 2-acetyl-3-methyl-

• 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).
• I_np : Non-polar retention indices.
• I : 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
ΔvapH°	57.10 ± 2.40	kJ/mol	NIST
IE	8.84	eV	Relay (1.0) Calculated Property
logPoct/wat	2.259		Crippen Calculated Property
McVol	107.950	ml/mol	McGowan Calculated Property
Inp	[1137.00; 1194.00]
Inp	1161.00		NIST
Inp	1137.00		NIST
Inp	1186.00		NIST
Inp	1194.00		NIST
Inp	1186.00		NIST
I	[1760.00; 1762.00]
I	1760.00		NIST
I	1761.00		NIST
I	1762.00		NIST
I	1762.00		NIST
Tboil	484.44	K	Relay (1.0) Calculated Property
Tfus	272.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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

Similar Compounds

Find more compounds similar to 2-ACETYL-3-METHYLTHIOPHENE.

Sources

• 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
• Experimental thermochemical study of the three methyl substituted 2-acetylthiophene isomers
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.