Chemical Properties of [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl] benzoate

[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl] benzoate

InChI
InChI=1S/C13H17NO6/c15-7-13(8-16,9-17)14-11(18)6-20-12(19)10-4-2-1-3-5-10/h1-5,15-17H,6-9H2,(H,14,18)
InChI Key
MSMHOCZOEWMZOH-UHFFFAOYSA-N
Formula
C13H17NO6
SMILES
O=C(COC(=O)c1ccccc1)NC(CO)(CO)CO
Molecular Weight1
283.28
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Physical Properties

Property Value Unit Source
ω 1.1288 Relay (1.0) Calculated Property
ΔfH°gas -882.22 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 39.38 kJ/mol Joback Calculated Property
ΔvapH° 132.49 kJ/mol Relay (1.0) Calculated Property
IE 9.23 eV Relay (1.0) Calculated Property
log10WS -1.27 Aq. Solubility Prediction
logPoct/wat -1.325 Crippen Calculated Property
McVol 206.870 ml/mol McGowan Calculated Property
Pc 3231.98 kPa Joback Calculated Property
Tboil 677.83 K Relay (1.0) Calculated Property
Tc 986.31 K Relay (1.0) Calculated Property
Tfus 399.65 K Aq. Solubility Prediction
Vc 0.710 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.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [293.49; 662.98] 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-1.98760e+01
Coefficient B1.38110e+00
Coefficient C-9.12900e-04
Coefficient D2.14660e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 293.49 J/mol×K 273.00 Calculated Property
Cp,gas 363.97 J/mol×K 353.78 Calculated Property
Cp,gas 425.51 J/mol×K 434.56 Calculated Property
Cp,gas 478.79 J/mol×K 515.33 Calculated Property
Cp,gas 524.49 J/mol×K 596.11 Calculated Property
Cp,gas 563.28 J/mol×K 676.89 Calculated Property
Cp,gas 595.84 J/mol×K 757.67 Calculated Property
Cp,gas 622.87 J/mol×K 838.44 Calculated Property
Cp,gas 645.02 J/mol×K 919.22 Calculated Property
Cp,gas 662.98 J/mol×K 1000.00 Calculated Property

Similar Compounds

[2-(tert-butylamino)-2-oxoethyl] benzoate. [2-oxo-2-(propan-2-ylamino)ethyl] benzoate. [2-(cyclohexylamino)-2-oxoethyl] benzoate. 2-(Benzoyloxy)-N-butylacetamide. (2-oxo-2-propylaminoethyl) benzoate. (2-ethylamino-2-oxoethyl) benzoate. [2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl] benzoate. (2-acetamido-2-oxoethyl) benzoate. [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] benzoate. [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] benzoate. [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] benzoate. R,S-4'-methyl-«alpha»-pyrrolidinohexanophenone-M (oxo-carboxy-HO-alkyl-), ethylated. [2-(4-hydroxypiperidin-1-yl)-2-oxoethyl] benzoate. R,S-4'-methyl-«alpha»-pyrrolidinohexanophenone-M (carboxy-HO-alkyl-), ethylated. [2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl] benzoate.

Find more compounds similar to [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl] benzoate.

Sources

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