Chemical Properties of 1-(2-phenylethyl)-2-formylpyrrol

InChI

InChI=1S/C13H13NO/c15-11-13-7-4-9-14(13)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2

InChI Key

ITWVWJWDKXWQFS-UHFFFAOYSA-N

Formula

C13H13NO

SMILES

O=Cc1cccn1CCc1ccccc1

Molecular Weight¹

199.25

• 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	0.5701		Relay (1.0) Calculated Property
ΔfG°	213.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	67.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-2.84		Relay (1.0) Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	162.360	ml/mol	McGowan Calculated Property
Pc	3160.08	kPa	Relay (1.0-beta) Calculated Property
I	[2557.00; 2557.00]
I	2557.00		NIST
I	2557.00		NIST
Tboil	590.45	K	Relay (1.0) Calculated Property
Tc	867.18	K	Relay (1.0) Calculated Property
Tfus	304.81	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-(2-phenylethyl)-2-formylpyrrol.

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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