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

InChI

InChI=1S/C16H29NO3/c1-2-3-4-8-13-20-15(18)11-12-17-16(19)14-9-6-5-7-10-14/h14H,2-13H2,1H3,(H,17,19)

InChI Key

SDIMTASARFSZJH-UHFFFAOYSA-N

Formula

C16H29NO3

SMILES

CCCCCCOC(=O)CCNC(=O)C1CCCCC1

Molecular Weight¹

283.41

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.7941		Relay (1.0) Calculated Property
ΔfG°	-165.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-772.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.52	kJ/mol	Joback Calculated Property
ΔvapH°	93.26	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-3.60		Relay (1.0) Calculated Property
logPoct/wat	3.196		Crippen Calculated Property
McVol	244.430	ml/mol	McGowan Calculated Property
Pc	1697.70	kPa	Joback Calculated Property
Inp	[2238.00; 2238.00]
Inp	2238.00		NIST
Inp	2238.00		NIST
Tboil	619.09	K	Relay (1.0) Calculated Property
Tc	829.81	K	Relay (1.0) Calculated Property
Tfus	320.74	K	Relay (1.0) Calculated Property
Vc	0.891	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[760.33; 850.99]	J/mol×K	[765.36; 964.14]
Cp,gas	760.33	J/mol×K	765.36	Joback Calculated Property
Cp,gas	778.23	J/mol×K	798.49	Joback Calculated Property
Cp,gas	794.98	J/mol×K	831.62	Joback Calculated Property
Cp,gas	810.60	J/mol×K	864.75	Joback Calculated Property
Cp,gas	825.13	J/mol×K	897.88	Joback Calculated Property
Cp,gas	838.58	J/mol×K	931.01	Joback Calculated Property
Cp,gas	850.99	J/mol×K	964.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-cyclohexylcarbonyl-, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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