Chemical Properties of «beta»- Alanine, N-(3-methylbenzoyl)-, ethyl ester

InChI

InChI=1S/C13H17NO3/c1-3-17-12(15)7-8-14-13(16)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,16)

InChI Key

XGJJYYYJPAKHJA-UHFFFAOYSA-N

Formula

C13H17NO3

SMILES

CCOC(=O)CCNC(=O)c1cccc(C)c1

Molecular Weight¹

235.28

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-532.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.14	kJ/mol	Joback Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-2.82		Relay (1.0) Calculated Property
logPoct/wat	1.678		Crippen Calculated Property
McVol	189.260	ml/mol	McGowan Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	604.42	K	Relay (1.0) Calculated Property
Tc	819.19	K	Relay (1.0) Calculated Property
Tfus	314.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[509.73; 579.73]	J/mol×K	[690.96; 899.52]
Cp,gas	509.73	J/mol×K	690.96	Joback Calculated Property
Cp,gas	523.68	J/mol×K	725.72	Joback Calculated Property
Cp,gas	536.69	J/mol×K	760.48	Joback Calculated Property
Cp,gas	548.77	J/mol×K	795.24	Joback Calculated Property
Cp,gas	559.96	J/mol×K	830.00	Joback Calculated Property
Cp,gas	570.27	J/mol×K	864.76	Joback Calculated Property
Cp,gas	579.73	J/mol×K	899.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»- Alanine, N-(3-methylbenzoyl)-, ethyl 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

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.
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