Chemical Properties of Isophthalic acid, 4-nitrophenyl octyl ester

InChI

InChI=1S/C22H25NO6/c1-2-3-4-5-6-7-15-28-21(24)17-9-8-10-18(16-17)22(25)29-20-13-11-19(12-14-20)23(26)27/h8-14,16H,2-7,15H2,1H3

InChI Key

JSMXPMXECVKZRF-UHFFFAOYSA-N

Formula

C22H25NO6

SMILES

CCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1

Molecular Weight¹

399.44

• ω : Acentric Factor.
• 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).
• 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	1.1481		Relay (1.0) Calculated Property
ΔfH°gas	-646.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.97	kJ/mol	Joback Calculated Property
ΔvapH°	121.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-6.52		Relay (1.0) Calculated Property
logPoct/wat	5.331		Crippen Calculated Property
McVol	305.620	ml/mol	McGowan Calculated Property
Pc	1486.14	kPa	Joback Calculated Property
Inp	[3402.00; 3402.00]
Inp	3402.00		NIST
Inp	3402.00		NIST
Tboil	693.72	K	Relay (1.0) Calculated Property
Tc	983.98	K	Relay (1.0) Calculated Property
Tfus	328.26	K	Relay (1.0) Calculated Property
Vc	1.112	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[993.01; 1030.98]	J/mol×K	[1070.50; 1316.39]
Cp,gas	993.01	J/mol×K	1070.50	Joback Calculated Property
Cp,gas	1002.84	J/mol×K	1111.48	Joback Calculated Property
Cp,gas	1011.19	J/mol×K	1152.46	Joback Calculated Property
Cp,gas	1018.12	J/mol×K	1193.45	Joback Calculated Property
Cp,gas	1023.68	J/mol×K	1234.43	Joback Calculated Property
Cp,gas	1027.95	J/mol×K	1275.41	Joback Calculated Property
Cp,gas	1030.98	J/mol×K	1316.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 4-nitrophenyl octyl 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.