Chemical Properties of Pentanedioic acid, 2-(phenylacetylamino(, dimethyl ester

InChI

InChI=1S/C15H19NO5/c1-20-14(18)9-8-12(15(19)21-2)16-13(17)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)

InChI Key

FXBCZQJEDNRALO-UHFFFAOYSA-N

Formula

C15H19NO5

SMILES

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

Molecular Weight¹

293.32

• 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	0.8783		Relay (1.0) Calculated Property
ΔfG°	-308.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-800.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-1.84		Relay (1.0) Calculated Property
logPoct/wat	1.680		Crippen Calculated Property
McVol	224.880	ml/mol	McGowan Calculated Property
Pc	2001.91	kPa	Joback Calculated Property
Inp	[2173.00; 2173.00]
Inp	2173.00		NIST
Inp	2173.00		NIST
Tboil	627.32	K	Relay (1.0) Calculated Property
Tc	848.00	K	Relay (1.0) Calculated Property
Tfus	374.65	K	Relay (1.0) Calculated Property
Vc	0.790	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pentanedioic acid, 2-(phenylacetylamino(, 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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