Chemical Properties of 3-Indoleacrylic acid, methyl ester

InChI

InChI=1S/C12H11NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H,1H3/b7-6+

InChI Key

JKVXFZPEUCTHQO-VOTSOKGWSA-N

Formula

C12H11NO2

SMILES

COC(=O)C=Cc1c[nH]c2ccccc12

Molecular Weight¹

201.22

Other Names

• Methyl (2E)-3-(1H-indol-3-yl)acrylate

• 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	0.5503		Relay (1.0) Calculated Property
ΔfG°	33.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-165.18	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.91	kJ/mol	Relay (1.0) Calculated Property
IE	7.74	eV	Relay (1.0) Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	1.872		Crippen Calculated Property
McVol	154.140	ml/mol	McGowan Calculated Property
Pc	3715.72	kPa	Relay (1.0-beta) Calculated Property
Inp	[2230.00; 2231.50]
Inp	2230.00		NIST
Inp	2231.50		NIST
Inp	2230.00		NIST
Tboil	604.91	K	Relay (1.0) Calculated Property
Tc	876.47	K	Relay (1.0) Calculated Property
Tfus	413.02	K	Relay (1.0) Calculated Property
Vc	0.549	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Indoleacrylic acid, methyl ester.

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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