Chemical Properties of «beta»-Alanine, N-(4-methoxybenzoyl)-, heptyl ester

InChI

InChI=1S/C18H27NO4/c1-3-4-5-6-7-14-23-17(20)12-13-19-18(21)15-8-10-16(22-2)11-9-15/h8-11H,3-7,12-14H2,1-2H3,(H,19,21)

InChI Key

OXOLRTPQINANCC-UHFFFAOYSA-N

Formula

C18H27NO4

SMILES

CCCCCCCOC(=O)CCNC(=O)c1ccc(OC)cc1

Molecular Weight¹

321.41

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-739.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.28	kJ/mol	Joback Calculated Property
ΔvapH°	109.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-4.49		Relay (1.0) Calculated Property
logPoct/wat	3.329		Crippen Calculated Property
McVol	265.580	ml/mol	McGowan Calculated Property
Pc	1518.75	kPa	Joback Calculated Property
Inp	[2698.00; 2698.00]
Inp	2698.00		NIST
Inp	2698.00		NIST
Tboil	656.40	K	Relay (1.0) Calculated Property
Tc	873.62	K	Relay (1.0) Calculated Property
Tfus	329.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[813.45; 887.01]	J/mol×K	[827.78; 1028.48]
Cp,gas	813.45	J/mol×K	827.78	Joback Calculated Property
Cp,gas	828.46	J/mol×K	861.23	Joback Calculated Property
Cp,gas	842.34	J/mol×K	894.68	Joback Calculated Property
Cp,gas	855.11	J/mol×K	928.13	Joback Calculated Property
Cp,gas	866.80	J/mol×K	961.58	Joback Calculated Property
Cp,gas	877.43	J/mol×K	995.03	Joback Calculated Property
Cp,gas	887.01	J/mol×K	1028.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-methoxybenzoyl)-, heptyl 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.
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