Chemical Properties of Glutaric acid, 3-nitrophenethyl octyl ester

InChI

InChI=1S/C21H31NO6/c1-2-3-4-5-6-7-15-27-20(23)12-9-13-21(24)28-16-14-18-10-8-11-19(17-18)22(25)26/h8,10-11,17H,2-7,9,12-16H2,1H3

InChI Key

GICGEESXZFSHMW-UHFFFAOYSA-N

Formula

C21H31NO6

SMILES

CCCCCCCCOC(=O)CCCC(=O)OCCc1cccc([N+](=O)[O-])c1

Molecular Weight¹

393.47

• 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	1.1507		Relay (1.0) Calculated Property
ΔfG°	-203.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-843.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.73	kJ/mol	Joback Calculated Property
ΔvapH°	121.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-5.44		Relay (1.0) Calculated Property
logPoct/wat	4.755		Crippen Calculated Property
McVol	315.290	ml/mol	McGowan Calculated Property
Pc	1262.85	kPa	Joback Calculated Property
Inp	[3020.00; 3020.00]
Inp	3020.00		NIST
Inp	3020.00		NIST
Tboil	677.76	K	Relay (1.0) Calculated Property
Tc	902.97	K	Relay (1.0) Calculated Property
Tfus	297.17	K	Relay (1.0) Calculated Property
Vc	1.161	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1048.19; 1104.09]	J/mol×K	[1015.96; 1244.92]
Cp,gas	1048.19	J/mol×K	1015.96	Joback Calculated Property
Cp,gas	1060.90	J/mol×K	1054.12	Joback Calculated Property
Cp,gas	1072.19	J/mol×K	1092.28	Joback Calculated Property
Cp,gas	1082.12	J/mol×K	1130.44	Joback Calculated Property
Cp,gas	1090.71	J/mol×K	1168.60	Joback Calculated Property
Cp,gas	1098.02	J/mol×K	1206.76	Joback Calculated Property
Cp,gas	1104.09	J/mol×K	1244.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-nitrophenethyl octyl ester.

Sources

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

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