Chemical Properties of 2-Phenylacetylamino-pentanedioic acid dimethyl ester

InChI

InChI=1S/C15H17NO5/c1-20-14(18)9-8-12(15(19)21-2)16-13(17)10-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,16,17)/b12-8-

InChI Key

QUAHCOYCPGQAMQ-WQLSENKSSA-N

Formula

C15H17NO5

SMILES

COC(=O)CC=C(N=C(O)Cc1ccccc1)C(=O)OC

Molecular Weight¹

291.30

• 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	0.8956		Relay (... Calculated Property
ΔfG°	-253.21	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-688.29	kJ/mol	Relay (... Calculated Property
ΔvapH°	106.34	kJ/mol	Relay (... Calculated Property
IE	8.34	eV	Relay (... Calculated Property
log10WS	-2.50		Relay (... Calculated Property
logPoct/wat	1.806		Crippen Calculated Property
McVol	220.580	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[2110.00; 2110.00]
Inp	2110.00		NIST
Inp	2110.00		NIST
Tboil	627.67	K	Relay (... Calculated Property
Tc	853.51	K	Relay (... Calculated Property
Tfus	403.30	K	Relay (... Calculated Property
Vc	0.770	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenylacetylamino-pentanedioic acid dimethyl 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
• Joback Method
• McGowan Method
• NIST Webbook

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