Chemical Properties of 5-Cyano-2,3,3-pentanetricarboxylic acid, triethyl ester (CAS 3228-31-7)

5-Cyano-2,3,3-pentanetricarboxylic acid, triethyl ester

InChI
InChI=1S/C15H23NO6/c1-5-20-12(17)11(4)15(9-8-10-16,13(18)21-6-2)14(19)22-7-3/h11H,5-9H2,1-4H3
InChI Key
SIMLAXQBSRSEKJ-UHFFFAOYSA-N
Formula
C15H23NO6
SMILES
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC
Molecular Weight1
313.35
CAS
3228-31-7
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Physical Properties

Property Value Unit Source
ΔfH°gas -1058.00 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 38.28 kJ/mol Joback Calculated Property
ΔvapH° 87.30 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 1.602 Crippen Calculated Property
McVol 245.910 ml/mol McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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 [372.30; 796.00] 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 A5.63250e+01
Coefficient B1.33098e+00
Coefficient C-6.52400e-04
Coefficient D6.11000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 372.30 J/mol×K 273.00 Calculated Property
Cp,gas 448.25 J/mol×K 353.78 Calculated Property
Cp,gas 516.53 J/mol×K 434.56 Calculated Property
Cp,gas 577.33 J/mol×K 515.33 Calculated Property
Cp,gas 630.85 J/mol×K 596.11 Calculated Property
Cp,gas 677.28 J/mol×K 676.89 Calculated Property
Cp,gas 716.82 J/mol×K 757.67 Calculated Property
Cp,gas 749.66 J/mol×K 838.44 Calculated Property
Cp,gas 775.99 J/mol×K 919.22 Calculated Property
Cp,gas 796.01 J/mol×K 1000.00 Calculated Property

Similar Compounds

Propanedioic acid, ethyl(1-ethylpropyl)-, diethyl ester. 1,2-Cyclohexanedicarboxylic acid, ethyl 2-methoxyethyl ester. 1,2-Cyclohexanedicarboxylic acid, di(2-ethoxyethyl) ester. 1,2-Cyclohexanedicarboxylic acid, diethyl ester. 1,2-Cyclohexanedicarboxylic acid, butyl 2-methoxyethyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-chloroethyl ethyl ester. 1,2-Cyclohexanedicarboxylic acid, ethyl methyl ester. 1,2-Cyclohexanedicarboxylic acid, butyl isopropyl ester. 1,2-Cyclohexanedicarboxylic acid, di(2-methoxyethyl) ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl hexyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl pentadecyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl octyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl octadecyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl tetradecyl ester. 1,2-Cyclohexanedicarboxylic acid, 2-ethoxyethyl nonyl ester.

Find more compounds similar to 5-Cyano-2,3,3-pentanetricarboxylic acid, triethyl ester.

Sources

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