Chemical Properties of .beta.-Alanine, N-(2-methylbenzoyl)-, hexyl ester

InChI

InChI=1S/C17H25NO3/c1-3-4-5-8-13-21-16(19)11-12-18-17(20)15-10-7-6-9-14(15)2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,20)

InChI Key

JACDKKSFUYFUAI-UHFFFAOYSA-N

Formula

C17H25NO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1ccccc1C

Molecular Weight¹

291.39

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-605.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.50	kJ/mol	Joback Calculated Property
ΔvapH°	99.02	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.03		Relay (1.0) Calculated Property
logPoct/wat	3.238		Crippen Calculated Property
McVol	245.620	ml/mol	McGowan Calculated Property
Pc	1661.90	kPa	Joback Calculated Property
Inp	[2354.00; 2354.00]
Inp	2354.00		NIST
Inp	2354.00		NIST
Tboil	630.19	K	Relay (1.0) Calculated Property
Tfus	318.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[727.72; 804.02]	J/mol×K	[782.48; 983.29]
Cp,gas	727.72	J/mol×K	782.48	Joback Calculated Property
Cp,gas	742.95	J/mol×K	815.95	Joback Calculated Property
Cp,gas	757.14	J/mol×K	849.42	Joback Calculated Property
Cp,gas	770.31	J/mol×K	882.88	Joback Calculated Property
Cp,gas	782.49	J/mol×K	916.35	Joback Calculated Property
Cp,gas	793.72	J/mol×K	949.82	Joback Calculated Property
Cp,gas	804.02	J/mol×K	983.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(2-methylbenzoyl)-, hexyl 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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