Chemical Properties of Isophthalic acid, 2-nitro-5-fluorophenyl propyl ester

Isophthalic acid, 2-nitro-5-fluorophenyl propyl ester

InChI
InChI=1S/C17H14FNO6/c1-2-8-24-16(20)11-4-3-5-12(9-11)17(21)25-15-10-13(18)6-7-14(15)19(22)23/h3-7,9-10H,2,8H2,1H3
InChI Key
IJDVRCLUDMZETB-UHFFFAOYSA-N
Formula
C17H14FNO6
SMILES
CCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1
Molecular Weight1
347.29
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 49.88 kJ/mol Joback Calculated Property
log10WS -5.38 Relay (1.0) Calculated Property
logPoct/wat 3.520 Crippen Calculated Property
McVol 236.940 ml/mol McGowan Calculated Property
Pc 1964.82 kPa Joback Calculated Property
Inp [2647.00; 2647.00]   Show Hide
Inp 2647.00 NIST
Inp 2647.00 NIST
Tboil 652.35 K Relay (1.0) Calculated Property
Tfus 321.03 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [327.30; 719.72] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A2.49220e+01
Coefficient B1.28408e+00
Coefficient C-6.67880e-04
Coefficient D7.86000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 327.30 J/mol×K 273.00 Calculated Property
Cp,gas 399.09 J/mol×K 353.78 Calculated Property
Cp,gas 463.25 J/mol×K 434.56 Calculated Property
Cp,gas 520.04 J/mol×K 515.33 Calculated Property
Cp,gas 569.70 J/mol×K 596.11 Calculated Property
Cp,gas 612.47 J/mol×K 676.89 Calculated Property
Cp,gas 648.61 J/mol×K 757.67 Calculated Property
Cp,gas 678.37 J/mol×K 838.44 Calculated Property
Cp,gas 701.99 J/mol×K 919.22 Calculated Property
Cp,gas 719.72 J/mol×K 1000.00 Calculated Property

Similar Compounds

Isophthalic acid, butyl 2-nitro-5-fluorophenyl ester. Isophthalic acid, isobutyl 2-nitro-5-fluorophenyl ester. Isophthalic acid, ethyl 2-nitro-5-fluorophenyl ester. Isophthalic acid, 2-nitro-5-fluorophenyl pentyl ester. Isophthalic acid, hexyl 2-nitro-5-fluorophenyl ester. Isophthalic acid, heptyl 2-nitro-5-fluorophenyl ester. Isophthalic acid, 2-nitro-5-fluorophenyl octyl ester. Isophthalic acid, 2-nitro-5-fluorophenyl nonyl ester. Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl ester. 2-Fluoro-3-trifluoromethylbenzoic acid, 2-nitro-5-fluorophenyl ester. 2,5-Difluorobenzoic acid, 2-nitro-5-fluorophenyl ester. 3-Fluoro-5-trifluoromethylbenzoic acid, 2-nitro-5-fluorophenyl ester. 3-Fluoro-4-trifluoromethylbenzoic acid, 2-nitro-5-fluorophenyl ester. 3-Chloro-2-fluorobenzoic acid, 2-nitro-5-fluorophenyl ester. m-Methoxybenzoic acid, 5-fluoro-2-nitrophenyl ester.

Find more compounds similar to Isophthalic acid, 2-nitro-5-fluorophenyl propyl ester.

Sources

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.