Chemical Properties of Ethanone, 1-(1H-pyrrol-2-yl)-

InChI

InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

InChI Key

IGJQUJNPMOYEJY-UHFFFAOYSA-N

Formula

C6H7NO

SMILES

CC(=O)c1ccc[nH]1

Molecular Weight¹

109.13

Other Names

• 1-(1H-pyrrol-2-yl)1-ethanone
• 1-(1H-pyrrol-2-yl)ethan-1-one
• 1-(1H-pyrrol-2-yl)ethanone
• 1-(1H-pyrrol-2-yl)ethanone (acetylpyrrole)
• 1-(1H-pyrrole-2-yl)-ethanone
• 1H-Pyrrole, 2-acetyl
• 2-Acetyl-1H-pyrrole
• 2-Pyrrolyl methyl ketone
• 2-acetylpyrrole
• Ethanone, 1-(1H-pyrrole-2-yl)-
• Ketone, methyl pyrrol-2-yl
• Methyl pyrrol-2-yl ketone
• Pyrrole, 2-acetyl
• Pyrrole-«alpha»-methyl ketone
• pyrrole, 2-acetyl-

• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_p : 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
ΔfusH°	14.08	kJ/mol	Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene
ΔsubH°	81.20 ± 1.00	kJ/mol	NIST
IE	8.72 ± 0.05	eV	NIST
logPoct/wat	0.735		Crippen Calculated Property
McVol	87.490	ml/mol	McGowan Calculated Property
Inp	[1021.00; 1098.00]
Inp	1050.00		NIST
Inp	1064.00		NIST
Inp	1065.00		NIST
Inp	1062.00		NIST
Inp	1072.00		NIST
Inp	1060.00		NIST
Inp	Outlier 1095.00		NIST
Inp	1026.00		NIST
Inp	1086.00		NIST
Inp	1087.00		NIST
Inp	1068.00		NIST
Inp	1028.00		NIST
Inp	1084.00		NIST
Inp	1087.00		NIST
Inp	1034.00		NIST
Inp	1058.00		NIST
Inp	1063.20		NIST
Inp	1038.00		NIST
Inp	1030.00		NIST
Inp	1061.00		NIST
Inp	1063.00		NIST
Inp	1059.00		NIST
Inp	1060.00		NIST
Inp	1022.00		NIST
Inp	1060.00		NIST
Inp	Outlier 1098.00		NIST
Inp	1060.00		NIST
Inp	1065.00		NIST
Inp	1072.00		NIST
Inp	1060.00		NIST
Inp	1060.00		NIST
Inp	1064.00		NIST
Inp	1059.00		NIST
Inp	1067.00		NIST
Inp	1048.00		NIST
Inp	1047.00		NIST
Inp	1043.00		NIST
Inp	1024.00		NIST
Inp	1035.00		NIST
Inp	1051.00		NIST
Inp	1024.00		NIST
Inp	1021.00		NIST
Inp	1022.00		NIST
Inp	1023.00		NIST
Inp	1023.00		NIST
Inp	1075.00		NIST
Inp	1069.00		NIST
Inp	1074.00		NIST
Inp	1047.00		NIST
Inp	1065.00		NIST
Inp	1063.00		NIST
Inp	1028.00		NIST
Inp	1074.00		NIST
Inp	1036.00		NIST
Inp	1059.00		NIST
Inp	1021.00		NIST
Inp	1050.00		NIST
Inp	1030.00		NIST
Inp	1063.00		NIST
Inp	1042.00		NIST
Inp	1064.00		NIST
Inp	1065.00		NIST
Inp	1026.00		NIST
Inp	1084.00		NIST
Inp	1050.00		NIST
Inp	1063.20		NIST
Ip	[1925.00; 2020.00]
Ip	1952.00		NIST
Ip	1971.00		NIST
Ip	1975.00		NIST
Ip	1960.00		NIST
Ip	2002.00		NIST
Ip	1977.00		NIST
Ip	1977.00		NIST
Ip	1974.00		NIST
Ip	1933.00		NIST
Ip	1978.00		NIST
Ip	1977.00		NIST
Ip	1970.00		NIST
Ip	1970.00		NIST
Ip	1980.00		NIST
Ip	1980.00		NIST
Ip	1949.00		NIST
Ip	1983.00		NIST
Ip	2006.00		NIST
Ip	2003.00		NIST
Ip	2008.00		NIST
Ip	1967.00		NIST
Ip	2006.00		NIST
Ip	1960.00		NIST
Ip	1972.00		NIST
Ip	1943.00		NIST
Ip	1974.00		NIST
Ip	1984.00		NIST
Ip	1983.00		NIST
Ip	1966.00		NIST
Ip	1983.00		NIST
Ip	2006.00		NIST
Ip	2008.00		NIST
Ip	2003.00		NIST
Ip	1970.00		NIST
Ip	1970.00		NIST
Ip	1973.00		NIST
Ip	Outlier 1925.00		NIST
Ip	1967.00		NIST
Ip	1957.00		NIST
Ip	1970.00		NIST
Ip	Outlier 2020.00		NIST
Ip	1927.00		NIST
Ip	1959.00		NIST
Ip	1950.00		NIST
Ip	1969.00		NIST
Ip	1949.00		NIST
Ip	1950.00		NIST
Ip	1986.00		NIST
Ip	1935.00		NIST
Ip	1930.00		NIST
Ip	1930.00		NIST
Ip	1972.00		NIST
Ip	2006.00		NIST
Ip	1960.00		NIST
Ip	1983.00		NIST
Ip	2003.00		NIST
Ip	1967.00		NIST
Ip	1959.00		NIST
Tboil	[493.00; 493.20]	K
Tboil	493.20	K	NIST
Tboil	493.00	K	NIST
Tfus	[363.00; 363.15]	K
Tfus	363.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	363.00	K	NIST
Tfus	363.00 ± 3.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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 Ethanone, 1-(1H-pyrrol-2-yl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Enthalpies of combustion and formation of 2-acetylpyrrole, 2-acetylfuran and 2-acetylthiophene
• McGowan Method
• NIST Webbook

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