Chemical Properties of 1-(3-Methylbutyl)-pyrrol-2-carboxaldehyde

InChI

InChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3

InChI Key

JVGRNRKMDAVBIH-UHFFFAOYSA-N

Formula

C10H15NO

SMILES

CC(C)CCn1cccc1C=O

Molecular Weight¹

165.23

• 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	0.5284		Relay (1.0) Calculated Property
ΔfG°	78.82	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-139.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	64.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.49	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	2.347		Crippen Calculated Property
McVol	143.850	ml/mol	McGowan Calculated Property
Pc	2744.45	kPa	Relay (1.0-beta) Calculated Property
I	[1812.00; 1821.00]
I	1812.00		NIST
I	1821.00		NIST
Tboil	523.73	K	Relay (1.0) Calculated Property
Tc	745.11	K	Relay (1.0) Calculated Property
Tfus	255.54	K	Relay (1.0) Calculated Property
Vc	0.529	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-(3-Methylbutyl)-pyrrol-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

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