Chemical Properties of «alpha»-Acetamidocinnamic acid (CAS 5469-45-4)

InChI

InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7-

InChI Key

XODAOBAZOQSFDS-YFHOEESVSA-N

Formula

C11H11NO3

SMILES

CC(=O)NC(=Cc1ccccc1)C(=O)O

Molecular Weight¹

205.21

CAS

5469-45-4

Other Names

• «alpha»-Acetaminocinnamic acid
• 2-Propenoic acid, 2-(acetylamino)-3-phenyl-
• «alpha»-Acetoamidocinnamic acid
• 3-Phenyl-2-acetylaminoprop-2-enoic acid
• 1-acetamidocinnamic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-422.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.56	kJ/mol	Joback Calculated Property
IE	[7.70; 8.67]	eV
IE	7.70	eV	NIST
IE	8.00	eV	NIST
IE	8.40	eV	NIST
IE	8.67	eV	NIST
log10WS	-1.86		Relay (1.0) Calculated Property
logPoct/wat	1.248		Crippen Calculated Property
McVol	156.780	ml/mol	McGowan Calculated Property
Tboil	593.70	K	Relay (1.0) Calculated Property
Tfus	429.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[412.19; 461.70]	J/mol×K	[731.89; 946.61]
Cp,gas	412.19	J/mol×K	731.89	Joback Calculated Property
Cp,gas	422.06	J/mol×K	767.68	Joback Calculated Property
Cp,gas	431.21	J/mol×K	803.46	Joback Calculated Property
Cp,gas	439.70	J/mol×K	839.25	Joback Calculated Property
Cp,gas	447.57	J/mol×K	875.04	Joback Calculated Property
Cp,gas	454.89	J/mol×K	910.83	Joback Calculated Property
Cp,gas	461.70	J/mol×K	946.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Acetamidocinnamic acid.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.