Chemical Properties of Anthranilic acid, ester with vanillin (CAS 92553-90-7)

InChI

InChI=1S/C15H13NO4/c1-19-14-8-10(9-17)6-7-13(14)20-15(18)11-4-2-3-5-12(11)16/h2-9H,16H2,1H3

InChI Key

FYCZMGWISPAYSK-UHFFFAOYSA-N

Formula

C15H13NO4

SMILES

COc1cc(C=O)ccc1OC(=O)c1ccccc1N

Molecular Weight¹

271.27

CAS

92553-90-7

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.8236		Relay (1.0) Calculated Property
ΔfG°	-100.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-408.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.98	kJ/mol	Joback Calculated Property
ΔvapH°	103.44	kJ/mol	Relay (1.0) Calculated Property
IE	7.71	eV	Relay (1.0) Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	2.309		Crippen Calculated Property
McVol	199.550	ml/mol	McGowan Calculated Property
Pc	2826.33	kPa	Joback Calculated Property
Inp	[2492.30; 2492.30]
Inp	2492.30		NIST
Inp	2492.30		NIST
Tboil	659.45	K	Relay (1.0) Calculated Property
Tc	965.84	K	Relay (1.0) Calculated Property
Tfus	386.49	K	Relay (1.0) Calculated Property
Vc	0.711	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[559.60; 610.89]	J/mol×K	[830.80; 1072.70]
Cp,gas	559.60	J/mol×K	830.80	Joback Calculated Property
Cp,gas	571.04	J/mol×K	871.12	Joback Calculated Property
Cp,gas	581.30	J/mol×K	911.43	Joback Calculated Property
Cp,gas	590.40	J/mol×K	951.75	Joback Calculated Property
Cp,gas	598.36	J/mol×K	992.07	Joback Calculated Property
Cp,gas	605.18	J/mol×K	1032.38	Joback Calculated Property
Cp,gas	610.89	J/mol×K	1072.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Anthranilic acid, ester with vanillin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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