Chemical Properties of «beta»-Alanine, N-(4-methylbenzoyl)-, butyl ester

InChI

InChI=1S/C15H21NO3/c1-3-4-11-19-14(17)9-10-16-15(18)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)

InChI Key

DJALNAQTIZOXKH-UHFFFAOYSA-N

Formula

C15H21NO3

SMILES

CCCCOC(=O)CCNC(=O)c1ccc(C)cc1

Molecular Weight¹

263.33

• ω : Acentric Factor.
• 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).
• 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	0.7960		Relay (1.0) Calculated Property
ΔfH°gas	-572.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.32	kJ/mol	Joback Calculated Property
ΔvapH°	95.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	2.458		Crippen Calculated Property
McVol	217.440	ml/mol	McGowan Calculated Property
Pc	1956.14	kPa	Joback Calculated Property
Inp	[2231.00; 2231.00]
Inp	2231.00		NIST
Inp	2231.00		NIST
Tboil	622.82	K	Relay (1.0) Calculated Property
Tc	834.27	K	Relay (1.0) Calculated Property
Tfus	315.98	K	Relay (1.0) Calculated Property
Vc	0.796	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[616.52; 690.22]	J/mol×K	[736.72; 940.43]
Cp,gas	616.52	J/mol×K	736.72	Joback Calculated Property
Cp,gas	631.21	J/mol×K	770.67	Joback Calculated Property
Cp,gas	644.90	J/mol×K	804.62	Joback Calculated Property
Cp,gas	657.62	J/mol×K	838.57	Joback Calculated Property
Cp,gas	669.40	J/mol×K	872.52	Joback Calculated Property
Cp,gas	680.26	J/mol×K	906.47	Joback Calculated Property
Cp,gas	690.22	J/mol×K	940.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-methylbenzoyl)-, butyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.