Chemical Properties of Isophthalic acid, monoamide, N-(3-methylphenyl)-, isohexyl ester

Isophthalic acid, monoamide, N-(3-methylphenyl)-, isohexyl ester

InChI
InChI=1S/C21H25NO3/c1-15(2)7-6-12-25-21(24)18-10-5-9-17(14-18)20(23)22-19-11-4-8-16(3)13-19/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,22,23)
InChI Key
XXIAEXWYUDCZAS-UHFFFAOYSA-N
Formula
C21H25NO3
SMILES
Cc1cccc(NC(=O)c2cccc(C(=O)OCCCC(C)C)c2)c1
Molecular Weight1
339.43
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° 44.99 kJ/mol Joback Calculated Property
IE 8.11 eV Relay (1.0) Calculated Property
log10WS -5.75 Relay (1.0) Calculated Property
logPoct/wat 4.840 Crippen Calculated Property
McVol 278.220 ml/mol McGowan Calculated Property
Inp [3027.00; 3027.00]   Show Hide
Inp 3027.00 NIST
Inp 3027.00 NIST
Tboil 685.25 K Relay (1.0) Calculated Property
Tfus 371.88 K Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [374.69; 894.16] 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 A-2.55370e+01
Coefficient B1.72136e+00
Coefficient C-9.85420e-04
Coefficient D1.83760e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 374.69 J/mol×K 273.00 Calculated Property
Cp,gas 468.24 J/mol×K 353.78 Calculated Property
Cp,gas 551.48 J/mol×K 434.56 Calculated Property
Cp,gas 624.99 J/mol×K 515.33 Calculated Property
Cp,gas 689.34 J/mol×K 596.11 Calculated Property
Cp,gas 745.12 J/mol×K 676.89 Calculated Property
Cp,gas 792.92 J/mol×K 757.67 Calculated Property
Cp,gas 833.30 J/mol×K 838.44 Calculated Property
Cp,gas 866.85 J/mol×K 919.22 Calculated Property
Cp,gas 894.16 J/mol×K 1000.00 Calculated Property

Similar Compounds

Isophthalic acid, monoamide, N-(3-methylphenyl)-, heptyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, isohexyl ester. Isophthalic acid, monoamide, N-(2-chlorophenyl)-, isohexyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, hexyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, nonyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, heptyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, octyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, pentyl ester. Isophthalic acid, monoamide, N-(3-methylphenyl)-, isobutyl ester. Isophthalic acid, monoamide, N-(2-chlorophenyl)-, octyl ester. Isophthalic acid, monoamide, N-(2-chlorophenyl)-, heptyl ester. Isophthalic acid, monoamide, N-(2-chlorophenyl)-, hexyl ester. Isophthalic acid, monoamide, N-(2-fluorophenyl)-, butyl ester. Isophthalic acid, monoamide, N-(3-methylphenyl)-, ethyl ester. Isophthalic acid, monoamide, N-(2-chlorophenyl)-, butyl ester.

Find more compounds similar to Isophthalic acid, monoamide, N-(3-methylphenyl)-, isohexyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.