Chemical Properties of [2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl] benzoate

[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl] benzoate

InChI
InChI=1S/C12H14N2O4/c1-8(11(13)16)14-10(15)7-18-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,16)(H,14,15)
InChI Key
GUNGCOIXSOZDCM-UHFFFAOYSA-N
Formula
C12H14N2O4
SMILES
CC(NC(=O)COC(=O)c1ccccc1)C(N)=O
Molecular Weight1
250.25
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
ω 0.7785 Relay (1.0) Calculated Property
ΔfH°gas -647.74 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 35.22 kJ/mol Joback Calculated Property
ΔvapH° 96.52 kJ/mol Relay (1.0) Calculated Property
IE 8.90 eV Relay (1.0) Calculated Property
log10WS -2.72 Aq. Solubility Prediction
logPoct/wat -0.167 Crippen Calculated Property
McVol 186.720 ml/mol McGowan Calculated Property
Pc 2986.06 kPa Joback Calculated Property
Tboil 585.87 K Relay (1.0) Calculated Property
Tc 864.24 K Relay (1.0) Calculated Property
Tfus 474.65 K Aq. Solubility Prediction
Vc 0.667 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [530.71; 581.88] J/mol×K [789.06; 1015.72] Show Hide
Cp,gas 530.71 J/mol×K 789.06 Joback Calculated Property
Cp,gas 541.75 J/mol×K 826.84 Joback Calculated Property
Cp,gas 551.75 J/mol×K 864.61 Joback Calculated Property
Cp,gas 560.72 J/mol×K 902.39 Joback Calculated Property
Cp,gas 568.71 J/mol×K 940.17 Joback Calculated Property
Cp,gas 575.76 J/mol×K 977.95 Joback Calculated Property
Cp,gas 581.88 J/mol×K 1015.72 Joback Calculated Property

Similar Compounds

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] benzoate. [2-oxo-2-(propan-2-ylamino)ethyl] benzoate. [2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl] benzoate. [2-(cyclohexylamino)-2-oxoethyl] benzoate. (2-oxo-2-propylaminoethyl) benzoate. Carteolol, PFB-TMS. Diltiazem. DILTIAZEM, M(ODESMETHYL-), AC. 2-Amino-1-propanol, ferrocenylboronate. etodolac. Etodolac, methylated. N-ACETYL-D-GLUCOSAMINE. Alpha,d-glucopyranoside, 2-acetamido-2-deoxy-. Poligodial + o-Tyr (ethyl ester) adduct (R,S). Valine-glutamine-tryptophan-leucine, N(«alpha»,«epsilon»)-trifluoroacetyl-N-O-permethyl derivative.

Find more compounds similar to [2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl] benzoate.

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.