Chemical Properties of Deanol acetamidobenzoate (CAS 3635-74-3)

InChI

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

Formula

C9H9NO3

SMILES

CC(=O)Nc1ccc(C(=O)O)cc1

Molecular Weight¹

179.17

CAS

3635-74-3

Other Names

• 4-(acetamido)benzoic acid, compound with 2-(dimethylamino)ethanol (1:1)

• 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).
• 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
ΔfG°	-177.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-327.95	kJ/mol	Joback Calculated Property
ΔfusH°	25.10	kJ/mol	Joback Calculated Property
ΔvapH°	75.17	kJ/mol	Joback Calculated Property
log10WS	-1.73		Crippen Calculated Property
logPoct/wat	1.343		Crippen Calculated Property
McVol	132.900	ml/mol	McGowan Calculated Property
Pc	4244.08	kPa	Joback Calculated Property
Inp	[2227.00; 2227.00]
Inp	2227.00		NIST
Inp	2227.00		NIST
Tboil	687.07	K	Joback Calculated Property
Tc	898.02	K	Joback Calculated Property
Tfus	443.47	K	Joback Calculated Property
Vc	0.497	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[335.53; 380.73]	J/mol×K	[687.07; 898.02]
Cp,gas	335.53	J/mol×K	687.07	Joback Calculated Property
Cp,gas	344.57	J/mol×K	722.23	Joback Calculated Property
Cp,gas	352.97	J/mol×K	757.39	Joback Calculated Property
Cp,gas	360.77	J/mol×K	792.54	Joback Calculated Property
Cp,gas	367.97	J/mol×K	827.70	Joback Calculated Property
Cp,gas	374.62	J/mol×K	862.86	Joback Calculated Property
Cp,gas	380.73	J/mol×K	898.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Deanol acetamidobenzoate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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