Chemical Properties of «beta»-Alanine, N-hexyloxycarbonyl-, hexyl ester

InChI

InChI=1S/C16H31NO4/c1-3-5-7-9-13-20-15(18)11-12-17-16(19)21-14-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19)

InChI Key

AKHWUAIORNGQKP-UHFFFAOYSA-N

Formula

C16H31NO4

SMILES

CCCCCCOC(=O)CCNC(=O)OCCCCCC

Molecular Weight¹

301.42

• 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_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	-994.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.03	kJ/mol	Joback Calculated Property
ΔvapH°	98.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.807		Crippen Calculated Property
McVol	261.160	ml/mol	McGowan Calculated Property
Pc	1340.78	kPa	Joback Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	598.87	K	Relay (1.0) Calculated Property
Tc	792.31	K	Relay (1.0) Calculated Property
Tfus	270.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[780.44; 865.74]	J/mol×K	[732.29; 908.05]
Cp,gas	780.44	J/mol×K	732.29	Joback Calculated Property
Cp,gas	796.91	J/mol×K	761.58	Joback Calculated Property
Cp,gas	812.46	J/mol×K	790.88	Joback Calculated Property
Cp,gas	827.11	J/mol×K	820.17	Joback Calculated Property
Cp,gas	840.86	J/mol×K	849.46	Joback Calculated Property
Cp,gas	853.74	J/mol×K	878.76	Joback Calculated Property
Cp,gas	865.74	J/mol×K	908.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-hexyloxycarbonyl-, 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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