Chemical Properties of 2-Fluorobenzoic acid, 2-methylpentyl ester

2-Fluorobenzoic acid, 2-methylpentyl ester

InChI
InChI=1S/C13H17FO2/c1-3-6-10(2)9-16-13(15)11-7-4-5-8-12(11)14/h4-5,7-8,10H,3,6,9H2,1-2H3
InChI Key
MTFWLLKYZYSNSE-UHFFFAOYSA-N
Formula
C13H17FO2
SMILES
CCCC(C)COC(=O)c1ccccc1F
Molecular Weight1
224.27
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
ΔfH°gas -605.32 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 27.00 kJ/mol Joback Calculated Property
ΔvapH° 70.93 kJ/mol Relay (1.0) Calculated Property
log10WS -4.45 Relay (1.0) Calculated Property
logPoct/wat 3.419 Crippen Calculated Property
McVol 179.480 ml/mol McGowan Calculated Property
Pc 2100.34 kPa Joback Calculated Property
Inp 1574.00 NIST
Tboil 540.73 K Relay (1.0) Calculated Property
Tfus 221.24 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 [250.78; 584.16] 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 A1.28300e+00
Coefficient B1.06334e+00
Coefficient C-5.72560e-04
Coefficient D9.21000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 250.78 J/mol×K 273.00 Calculated Property
Cp,gas 309.89 J/mol×K 353.78 Calculated Property
Cp,gas 362.80 J/mol×K 434.56 Calculated Property
Cp,gas 409.81 J/mol×K 515.33 Calculated Property
Cp,gas 451.20 J/mol×K 596.11 Calculated Property
Cp,gas 487.27 J/mol×K 676.89 Calculated Property
Cp,gas 518.32 J/mol×K 757.67 Calculated Property
Cp,gas 544.62 J/mol×K 838.44 Calculated Property
Cp,gas 566.47 J/mol×K 919.22 Calculated Property
Cp,gas 584.16 J/mol×K 1000.00 Calculated Property

Similar Compounds

2,4-Difluorobenzoic acid, 2-methylpentyl ester. 2,4-Difluorobenzoic acid, 2-ethylhexyl ester. 3-Fluorobenzoic acid, 2-methylpentyl ester. 2,5-Difluorobenzoic acid, 2-ethylhexyl ester. 2,4-Difluorobenzoic acid, cyclohexylmethyl ester. 2,5-Difluorobenzoic acid, cyclohexylmethyl ester. 3-Chloro-2-fluorobenzoic acid, 2-methylpentyl ester. 2,4-Difluorobenzoic acid, isohexyl ester. 4-Fluorobenzoic acid, 2-methylpentyl ester. 2,5-Difluorobenzoic acid, isohexyl ester. 3,4-Difluorobenzoic acid, 2-ethylhexyl ester. Benzoic acid 2-methylpentyl ester. 3-Chloro-2-fluorobenzoic acid, 2-ethylhexyl ester. 2-Fluoro-3-trifluoromethylbenzoic acid, 2-ethylhexyl ester. 3-Fluoro-4-trifluoromethylbenzoic acid, 2-methylpentyl ester.

Find more compounds similar to 2-Fluorobenzoic acid, 2-methylpentyl 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.