Chemical Properties of Glutaric acid, tridec-2-yn-1-yl 3-nitrobenzyl ester

InChI

InChI=1S/C25H35NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-31-24(27)17-14-18-25(28)32-21-22-15-13-16-23(20-22)26(29)30/h13,15-16,20H,2-10,14,17-19,21H2,1H3

InChI Key

ZUMYMELFMRDGJQ-UHFFFAOYSA-N

Formula

C25H35NO6

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)OCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

445.55

• 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).
• 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
ΔfG°	32.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-562.33	kJ/mol	Joback Calculated Property
ΔfusH°	74.22	kJ/mol	Joback Calculated Property
ΔvapH°	111.24	kJ/mol	Joback Calculated Property
log10WS	-8.06		Crippen Calculated Property
logPoct/wat	5.886		Crippen Calculated Property
McVol	363.050	ml/mol	McGowan Calculated Property
Pc	1083.49	kPa	Joback Calculated Property
Inp	[3468.00; 3468.00]
Inp	3468.00		NIST
Inp	3468.00		NIST
Tboil	1116.48	K	Joback Calculated Property
Tc	1367.26	K	Joback Calculated Property
Tfus	804.48	K	Joback Calculated Property
Vc	1.419	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1230.18; 1277.76]	J/mol×K	[1116.48; 1367.26]
Cp,gas	1230.18	J/mol×K	1116.48	Joback Calculated Property
Cp,gas	1242.06	J/mol×K	1158.28	Joback Calculated Property
Cp,gas	1252.26	J/mol×K	1200.07	Joback Calculated Property
Cp,gas	1260.87	J/mol×K	1241.87	Joback Calculated Property
Cp,gas	1267.94	J/mol×K	1283.66	Joback Calculated Property
Cp,gas	1273.55	J/mol×K	1325.46	Joback Calculated Property
Cp,gas	1277.76	J/mol×K	1367.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl 3-nitrobenzyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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