Chemical Properties of Benzeneacetic acid, 4-nitro-, hex-4-yn-3-yl ester

Benzeneacetic acid, 4-nitro-, hex-4-yn-3-yl ester

InChI
InChI=1S/C14H15NO4/c1-3-5-13(4-2)19-14(16)10-11-6-8-12(9-7-11)15(17)18/h6-9,13H,4,10H2,1-2H3
InChI Key
CWTZQCPCVHRDLA-UHFFFAOYSA-N
Formula
C14H15NO4
SMILES
CC#CC(CC)OC(=O)Cc1ccc([N+](=O)[O-])cc1
Molecular Weight1
261.27
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° 41.00 kJ/mol Joback Calculated Property
IE 9.03 eV Relay (1.0) Calculated Property
logPoct/wat 2.482 Crippen Calculated Property
McVol 200.620 ml/mol McGowan Calculated Property
Inp [2061.00; 2061.00]   Show Hide
Inp 2061.00 NIST
Inp 2061.00 NIST
Tboil 588.71 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [551.91; 616.88] J/mol×K [770.20; 1016.36] Show Hide
Cp,gas 551.91 J/mol×K 770.20 Joback Calculated Property
Cp,gas 565.64 J/mol×K 811.23 Joback Calculated Property
Cp,gas 578.15 J/mol×K 852.25 Joback Calculated Property
Cp,gas 589.49 J/mol×K 893.28 Joback Calculated Property
Cp,gas 599.70 J/mol×K 934.30 Joback Calculated Property
Cp,gas 608.82 J/mol×K 975.33 Joback Calculated Property
Cp,gas 616.88 J/mol×K 1016.36 Joback Calculated Property

Similar Compounds

Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester. Phenylacetic acid, hex-4-yn-3-yl ester. Benzeneacetic acid, 4-nitro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Benzeneacetic acid, 4-chloro-, hex-4-yn-3-yl ester. Benzeneacetic acid, 4-nitro-, but-3-yn-2-yl ester. Phenylacetic acid, 2-methyloct-5-yn-4-yl ester. Benzeneacetic acid, 4-chloro-, 2-methyloct-5-yn-4-yl ester. Hydratropic acid, hex-4-yn-3-yl ester. phenylacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. phenylacetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Benzeneacetic acid, 4-nitro-, oct-3-en-2-yl ester. Benzeneacetic acid, 4-chloro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Succinic acid, 2-methylhex-3-yl 2-(3-nitrophenyl)ethyl ester. Hydratropic acid, 2-methyloct-5-yn-4-yl ester. Succinic acid, 2-methylhex-3-yl 2-nitrophenethyl ester.

Find more compounds similar to Benzeneacetic acid, 4-nitro-, hex-4-yn-3-yl 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.