Chemical Properties of Isophthalic acid, isohexyl 4-nitrophenyl ester

InChI

InChI=1S/C20H21NO6/c1-14(2)5-4-12-26-19(22)15-6-3-7-16(13-15)20(23)27-18-10-8-17(9-11-18)21(24)25/h3,6-11,13-14H,4-5,12H2,1-2H3

InChI Key

DKGJQQLSRPZOOO-UHFFFAOYSA-N

Formula

C20H21NO6

SMILES

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

Molecular Weight¹

371.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	48.27	kJ/mol	Joback Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-5.68		Relay (1.0) Calculated Property
logPoct/wat	4.407		Crippen Calculated Property
McVol	277.440	ml/mol	McGowan Calculated Property
Inp	[3133.00; 3133.00]
Inp	3133.00		NIST
Inp	3133.00		NIST
Tboil	679.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[876.34; 914.43]	J/mol×K	[1024.30; 1271.22]
Cp,gas	876.34	J/mol×K	1024.30	Joback Calculated Property
Cp,gas	886.19	J/mol×K	1065.45	Joback Calculated Property
Cp,gas	894.56	J/mol×K	1106.61	Joback Calculated Property
Cp,gas	901.53	J/mol×K	1147.76	Joback Calculated Property
Cp,gas	907.13	J/mol×K	1188.91	Joback Calculated Property
Cp,gas	911.41	J/mol×K	1230.07	Joback Calculated Property
Cp,gas	914.43	J/mol×K	1271.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isohexyl 4-nitrophenyl 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

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.