Chemical Properties of Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester

Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester

InChI
InChI=1S/C14H22BrF3O4/c1-4-5-6-7-8-21-11(19)13(2,3)12(20)22-10(9-15)14(16,17)18/h10H,4-9H2,1-3H3
InChI Key
DZKNTSRXMPOANL-UHFFFAOYSA-N
Formula
C14H22BrF3O4
SMILES
CCCCCCOC(=O)C(C)(C)C(=O)OC(CBr)C(F)(F)F
Molecular Weight1
391.22
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
ΔfH°gas -1597.54 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 36.93 kJ/mol Joback Calculated Property
ΔvapH° 75.29 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 4.005 Crippen Calculated Property
McVol 245.810 ml/mol McGowan Calculated Property
Inp 1624.00 NIST
Tboil 547.04 K Relay (1.0) Calculated Property
Tfus 280.50 K Relay (1.0) Calculated Property

Cheméo can also estimate 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 [370.50; 791.58] 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 A1.68160e+01
Coefficient B1.55536e+00
Coefficient C-1.01600e-03
Coefficient D2.35400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 370.50 J/mol×K 273.00 Calculated Property
Cp,gas 450.33 J/mol×K 353.78 Calculated Property
Cp,gas 520.16 J/mol×K 434.56 Calculated Property
Cp,gas 580.74 J/mol×K 515.33 Calculated Property
Cp,gas 632.81 J/mol×K 596.11 Calculated Property
Cp,gas 677.12 J/mol×K 676.89 Calculated Property
Cp,gas 714.40 J/mol×K 757.67 Calculated Property
Cp,gas 745.41 J/mol×K 838.44 Calculated Property
Cp,gas 770.89 J/mol×K 919.22 Calculated Property
Cp,gas 791.58 J/mol×K 1000.00 Calculated Property

Similar Compounds

Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl heptyl ester. Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl pentyl ester. Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl isohexyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl heptadecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl dodecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl heptyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl tetradecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl octadecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl decyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl nonyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl pentadecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl tridecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexadecyl ester. Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl octyl ester.

Find more compounds similar to Dimethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.