Chemical Properties of Fomesafen (CAS 72178-02-0)

Fomesafen

InChI
InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
InChI Key
BGZZWXTVIYUUEY-UHFFFAOYSA-N
Formula
C15H10ClF3N2O6S
SMILES
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
Molecular Weight1
438.77
CAS
72178-02-0
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Physical Properties

Property Value Unit Source
ΔfusH° 57.78 kJ/mol Joback Calculated Property
log10WS -6.09 Relay (1.0) Calculated Property
logPoct/wat 3.749 Crippen Calculated Property
McVol 255.170 ml/mol McGowan Calculated Property
Tboil 685.44 K Relay (1.0) Calculated Property
Tfus 493.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate 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, 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 [361.62; 734.80] 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 A5.57100e+01
Coefficient B1.31897e+00
Coefficient C-7.59540e-04
Coefficient D1.19660e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 361.62 J/mol×K 273.00 Calculated Property
Cp,gas 432.57 J/mol×K 353.78 Calculated Property
Cp,gas 495.26 J/mol×K 434.56 Calculated Property
Cp,gas 550.09 J/mol×K 515.33 Calculated Property
Cp,gas 597.41 J/mol×K 596.11 Calculated Property
Cp,gas 637.61 J/mol×K 676.89 Calculated Property
Cp,gas 671.07 J/mol×K 757.67 Calculated Property
Cp,gas 698.17 J/mol×K 838.44 Calculated Property
Cp,gas 719.29 J/mol×K 919.22 Calculated Property
Cp,gas 734.80 J/mol×K 1000.00 Calculated Property

Similar Compounds

Serotonin, N-isoBOC, O-TBDMS. 11-Ketoestradiol (enol), TMS. Benazepril Me. Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)-. 2'-Deoxyadenosine, 3',5',N6-tris(O-TMTBSi). N-Desmethylmirtazapine. Sophoramine. N6-(cyclotetramethylene-tertbutylsilyl)-2'-Deoxyadenosine, 3',5'-bis-O-TBDMS. azadirachtin. Tinctorine. (1'S,3R,4a'S,5a'S,10a'S)-Methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate. (E)-Methyl 2-((1'R,6'R,7'S,8a'S)-6'-ethyl-2-oxo-3',5',6',7',8',8a'-hexahydro-2'H-spiro[indoline-3,1'-indolizin]-7'-yl)-3-methoxyacrylate. Acetylerucifoline. Thebacon. QUINIDINE, M(HO-), AC.

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Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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