Chemical Properties of Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)- (CAS 2386-25-6)

InChI

InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3

InChI Key

VGZCKCJMYREIKA-UHFFFAOYSA-N

Formula

C8H11NO

SMILES

CC(=O)c1c(C)c[nH]c1C

Molecular Weight¹

137.18

CAS

2386-25-6

Other Names

• Ketone, 2,4-dimethylpyrrol-3-yl methyl
• 2,4-Dimethyl-3-acetylpyrrole
• 2,4-Dimethylpyrrol-3-yl methyl ketone
• 3-Acetyl-2,4-dimethylpyrrole
• 1-(2,4-Dimethyl-1H-pyrrol-3-yl)-ethanone

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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.
• 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
ΔfH°gas	-170.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	63.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.16	eV	Relay (1.0) Calculated Property
logPoct/wat	1.352		Crippen Calculated Property
McVol	115.670	ml/mol	McGowan Calculated Property
Inp	[1298.00; 1298.00]
Inp	1298.00		NIST
Inp	1298.00		NIST
Tboil	514.62	K	Relay (1.0) Calculated Property
Tfus	332.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)-.

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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