Chemical Properties of Glycine, 2-cyclohexyl-N-(but-3-yn-1-yl)oxycarbonyl-, octyl ester

InChI

InChI=1S/C21H35NO4/c1-3-5-7-8-9-13-17-25-20(23)19(18-14-11-10-12-15-18)22-21(24)26-16-6-4-2/h2,18-19H,3,5-17H2,1H3,(H,22,24)

InChI Key

PZEHGRRGJRGWJD-UHFFFAOYSA-N

Formula

C21H35NO4

SMILES

C#CCCOC(O)=NC(C(=O)OCCCCCCCC)C1CCCCC1

Molecular Weight¹

365.51

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	1.0162		Relay (1.0) Calculated Property
ΔfG°	-52.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-801.02	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) Calculated Property
logPoct/wat	4.793		Crippen Calculated Property
McVol	312.150	ml/mol	McGowan Calculated Property
Pc	1229.42	kPa	Joback Calculated Property
Inp	[2502.00; 2502.00]
Inp	2502.00		NIST
Inp	2502.00		NIST
Tboil	673.37	K	Relay (1.0) Calculated Property
Tc	872.17	K	Relay (1.0) Calculated Property
Tfus	354.51	K	Relay (1.0) Calculated Property
Vc	1.081	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Glycine, 2-cyclohexyl-N-(but-3-yn-1-yl)oxycarbonyl-, octyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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