Chemical Properties of Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)- (CAS 932-16-1)

InChI

InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3

InChI Key

NZFLWVDXYUGFAV-UHFFFAOYSA-N

Formula

C7H9NO

SMILES

CC(=O)c1cccn1C

Molecular Weight¹

123.15

CAS

932-16-1

Other Names

• 1-(1-Methylpyrrol-2-yl)ethanone
• 2-Acetyl-1-methylpyrrole
• 2-Acetyl-N-methylpyrrole
• N-Methyl-2-acetylpyrrole
• 1H-Pyrrole, 1-methyl-2-acetyl
• 1-Methyl-2-acetylpyrrole
• 1-(1-methyl-1H-pyrrol-2-yl)ethanone

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4533		Relay (1.0) Calculated Property
ΔfG°	47.74	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-98.55	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	60.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.23	eV	Relay (1.0) Calculated Property
log10WS	-0.62		Relay (1.0) Calculated Property
logPoct/wat	1.228		Crippen Calculated Property
McVol	101.580	ml/mol	McGowan Calculated Property
Pc	4018.18	kPa	Relay (1.0-beta) Calculated Property
Inp	[1050.00; 1100.00]
Inp	1096.00		NIST
Inp	1100.00		NIST
Inp	1050.00		NIST
Inp	1055.00		NIST
Inp	1096.00		NIST
I	[1609.00; 1668.00]
I	1660.00		NIST
I	1660.00		NIST
I	1657.00		NIST
I	1657.00		NIST
I	1654.00		NIST
I	Outlier 1609.00		NIST
I	1668.00		NIST
I	1647.00		NIST
I	1645.00		NIST
I	1647.00		NIST
I	1653.00		NIST
I	1645.00		NIST
Tboil	474.20	K	NIST
Tc	707.02	K	Relay (1.0) Calculated Property
Tfus	298.73	K	Relay (1.0) Calculated Property
Vc	0.390	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(1-methyl-1H-pyrrol-2-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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.