Chemical Properties of 3-Amino-2,3-dihydrobenzoic acid, N-dimethylaminomethylene-, butyl ester

InChI

InChI=1S/C14H22N2O2/c1-4-5-9-18-14(17)12-7-6-8-13(10-12)15-11-16(2)3/h6-8,11,13H,4-5,9-10H2,1-3H3

InChI Key

NRMQOXMKLOAYIF-UHFFFAOYSA-N

Formula

C14H22N2O2

SMILES

CCCCOC(=O)C1=CC=CC(N=CN(C)C)C1

Molecular Weight¹

250.34

• 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	0.5914		Relay (1.0) Calculated Property
ΔfG°	95.04	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-262.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	78.91	kJ/mol	Relay (1.0) Calculated Property
IE	7.58	eV	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.175		Crippen Calculated Property
McVol	211.760	ml/mol	McGowan Calculated Property
Pc	1793.94	kPa	Joback Calculated Property
Inp	[1947.00; 1947.00]
Inp	1947.00		NIST
Inp	1947.00		NIST
Tboil	582.10	K	Relay (1.0) Calculated Property
Tc	782.91	K	Relay (1.0) Calculated Property
Tfus	305.36	K	Relay (1.0) Calculated Property
Vc	0.752	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Amino-2,3-dihydrobenzoic acid, N-dimethylaminomethylene-, butyl 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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