Chemical Properties of 1H-Pyrrole-2-carboxaldehyde (CAS 1003-29-8)

InChI

InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H

InChI Key

ZSKGQVFRTSEPJT-UHFFFAOYSA-N

Formula

C5H5NO

SMILES

O=Cc1ccc[nH]1

Molecular Weight¹

95.10

CAS

1003-29-8

Other Names

• Pyrrole-2-carboxaldehyde
• Pyrrole-2-aldehyde
• 2-Formylpyrrole
• 2-Pyrrolylcarboxaldehyde
• «alpha»-Pyrrolaldehyde
• 2-Pyrrolecarbaldehyde
• 2-Pyrrolecarboxaldehyde
• 1H-Pyrrole-2-carboxyaldehyde
• 2-Carboxaldehyde-1H-pyrrole
• 2-Pyrrolaldehyde
• 2-Pyrrolcarbaldehyde
• NSC 112885
• NSC 66394
• 1-Pyrrole-2-carboxaldehyde
• 1( H)-pyrrole carboxaldehyde
• Pyrrol-2-carboxaldehyde
• pyrrole-2-carbaldehyde

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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	0.4005		Relay (1.0) Calculated Property
ΔcH°solid	-2575.70 ± 2.50	kJ/mol	NIST
ΔfG°	23.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-32.16	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-106.40 ± 2.50	kJ/mol	NIST
ΔvapH°	61.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.93 ± 0.05	eV	NIST
log10WS	-0.45		Relay (1.0) Calculated Property
logPoct/wat	0.345		Crippen Calculated Property
McVol	73.400	ml/mol	McGowan Calculated Property
Pc	5873.00	kPa	Relay (1.0-beta) Calculated Property
Inp	[971.00; 1047.00]
Inp	1009.00		NIST
Inp	1015.00		NIST
Inp	1030.00		NIST
Inp	1018.00		NIST
Inp	1008.00		NIST
Inp	Outlier 971.00		NIST
Inp	1008.00		NIST
Inp	1047.00		NIST
Inp	1013.00		NIST
Inp	983.00		NIST
Inp	1013.00		NIST
Inp	989.00		NIST
Inp	997.00		NIST
Inp	1031.00		NIST
Inp	1030.00		NIST
Inp	1030.00		NIST
Inp	1012.00		NIST
Inp	988.00		NIST
Inp	1009.00		NIST
Inp	1043.00		NIST
Inp	1016.00		NIST
Inp	1005.00		NIST
Inp	986.00		NIST
Inp	1015.00		NIST
Inp	1009.00		NIST
I	[1976.00; 2067.00]
I	2028.00		NIST
I	2048.00		NIST
I	2032.00		NIST
I	2032.00		NIST
I	2030.00		NIST
I	2030.00		NIST
I	2044.00		NIST
I	2067.00		NIST
I	2059.00		NIST
I	2010.00		NIST
I	2035.00		NIST
I	2023.00		NIST
I	2044.00		NIST
I	2036.00		NIST
I	2067.00		NIST
I	2009.00		NIST
I	2006.00		NIST
I	Outlier 1978.00		NIST
I	2032.00		NIST
I	2038.00		NIST
I	2044.00		NIST
I	1990.00		NIST
I	2013.00		NIST
I	2019.00		NIST
I	1997.00		NIST
I	2039.00		NIST
I	Outlier 1976.00		NIST
I	2044.00		NIST
Tboil	491.20	K	NIST
Tc	750.52	K	Relay (1.0) Calculated Property
Tfus	299.29	K	Relay (1.0) Calculated Property
Vc	0.268	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1H-Pyrrole-2-carboxaldehyde.

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.