Chemical Properties of 1-Butanone, 1-(2-thienyl)- (CAS 5333-83-5)

InChI

InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

InChI Key

YXHIINNJOGKPLF-UHFFFAOYSA-N

Formula

C8H10OS

SMILES

CCCC(=O)c1cccs1

Molecular Weight¹

154.23

CAS

5333-83-5

Other Names

• Ketone, propyl 2-thienyl
• 2-Butyrylthiophene
• 1-(2-Thienyl)-1-butanone
• n-Propyl 2-thienyl ketone
• 2-n-Butyrylthiophene
• 2-Butanoylthiophene
• 1-(2-thienyl)butan-1-one
• Thiophene, 2-butanoyl

• Δ_vapH° : Enthalpy of vaporization at standard conditions (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°	60.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
logPoct/wat	2.731		Crippen Calculated Property
McVol	122.040	ml/mol	McGowan Calculated Property
Inp	[1252.00; 1252.00]
Inp	1252.00		NIST
Inp	1252.00		NIST
I	[1894.00; 1894.00]
I	1894.00		NIST
I	1894.00		NIST
Tboil	498.29	K	Relay (1.0) Calculated Property
Tfus	279.44	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.

Similar Compounds

Find more compounds similar to 1-Butanone, 1-(2-thienyl)-.

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
• McGowan Method
• NIST Webbook

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