Chemical Properties of 2-formyl-5-methyl-N-isobutylpyrrole (CAS 66054-34-0)

InChI

InChI=1S/C10H15NO/c1-8(2)6-11-9(3)4-5-10(11)7-12/h4-5,7-8H,6H2,1-3H3

InChI Key

YEIYSWAXMWCAHY-UHFFFAOYSA-N

Formula

C10H15NO

SMILES

Cc1ccc(C=O)n1CC(C)C

Molecular Weight¹

165.23

CAS

66054-34-0

Other Names

• 5-methyl-1-(2-methylpropyl)-1H-pyrrole-2-carboxaldehyde

• 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 : 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	0.5295		Relay (1.0) Calculated Property
ΔfG°	73.47	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-167.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	63.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-2.15		Relay (1.0) Calculated Property
logPoct/wat	2.265		Crippen Calculated Property
McVol	143.850	ml/mol	McGowan Calculated Property
Pc	2783.69	kPa	Relay (1.0-beta) Calculated Property
I	[1810.00; 1810.00]
I	1810.00		NIST
I	1810.00		NIST
Tboil	513.45	K	Relay (1.0) Calculated Property
Tc	738.52	K	Relay (1.0) Calculated Property
Tfus	288.69	K	Relay (1.0) Calculated Property
Vc	0.530	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-formyl-5-methyl-N-isobutylpyrrole.

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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