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

InChI

InChI=1S/C18H27NO3/c1-3-4-5-6-7-13-22-17(20)11-12-19-18(21)16-10-8-9-15(2)14-16/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,21)

InChI Key

XHGZIJDGLWATJK-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

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

Molecular Weight¹

305.41

• 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	-631.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.51	kJ/mol	Joback Calculated Property
ΔvapH°	103.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-4.62		Relay (1.0) Calculated Property
logPoct/wat	3.629		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1589.81	kPa	Joback Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	643.16	K	Relay (1.0) Calculated Property
Tc	862.50	K	Relay (1.0) Calculated Property
Tfus	311.32	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	[790.71; 867.73]	J/mol×K	[823.23; 1025.77]
Cp,gas	790.71	J/mol×K	823.23	Joback Calculated Property
Cp,gas	806.04	J/mol×K	856.99	Joback Calculated Property
Cp,gas	820.33	J/mol×K	890.74	Joback Calculated Property
Cp,gas	833.61	J/mol×K	924.50	Joback Calculated Property
Cp,gas	845.91	J/mol×K	958.26	Joback Calculated Property
Cp,gas	857.27	J/mol×K	992.01	Joback Calculated Property
Cp,gas	867.73	J/mol×K	1025.77	Joback Calculated Property

Similar Compounds

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