Chemical Properties of Propanoic acid, 3-[N-(2-formyl-5-methyl-1-pyrrolyl)]

InChI

InChI=1S/C9H11NO3/c1-7-2-3-8(6-11)10(7)5-4-9(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)

InChI Key

NTFDPRYENQKABJ-UHFFFAOYSA-N

Formula

C9H11NO3

SMILES

Cc1ccc(C=O)n1CCC(=O)O

Molecular Weight¹

181.19

• 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_np : Non-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	0.7969		Relay (1.0) Calculated Property
ΔfG°	-198.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-445.94	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-1.04		Relay (1.0) Calculated Property
logPoct/wat	1.084		Crippen Calculated Property
McVol	137.200	ml/mol	McGowan Calculated Property
Pc	3881.88	kPa	Relay (1.0-beta) Calculated Property
Inp	[1568.00; 1568.00]
Inp	1568.00		NIST
Inp	1568.00		NIST
Tboil	574.66	K	Relay (1.0) Calculated Property
Tc	838.97	K	Relay (1.0) Calculated Property
Tfus	408.66	K	Relay (1.0) Calculated Property
Vc	0.491	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-[N-(2-formyl-5-methyl-1-pyrrolyl)].

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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