Chemical Properties of Prunasin, TFA

Prunasin, TFA

InChI
InChI=1S/C22H13F12NO10/c23-19(24,25)15(36)40-7-10-11(43-16(37)20(26,27)28)12(44-17(38)21(29,30)31)13(45-18(39)22(32,33)34)14(42-10)41-9(6-35)8-4-2-1-3-5-8/h1-5,9-14H,7H2/t9?,10-,11-,12+,13-,14-/m0/s1
InChI Key
QACJROAZWAFVTJ-PMSMCTBISA-N
Formula
C22H13F12NO10
SMILES
N#CC(OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)c1ccccc1
Molecular Weight1
679.32
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Physical Properties

Property Value Unit Source
ΔfusH° 74.83 kJ/mol Joback Calculated Property
log10WS -6.35 Relay (1.0) Calculated Property
logPoct/wat 3.521 Crippen Calculated Property
McVol 350.340 ml/mol McGowan Calculated Property
Inp [1919.00; 1921.00]   Show Hide
Inp 1919.00 NIST
Inp 1921.00 NIST
Tfus 398.44 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 [577.59; 1185.71] 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 A4.21110e+01
Coefficient B2.33110e+00
Coefficient C-1.41650e-03
Coefficient D2.29000e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 577.59 J/mol×K 273.00 Calculated Property
Cp,gas 699.65 J/mol×K 353.78 Calculated Property
Cp,gas 806.41 J/mol×K 434.56 Calculated Property
Cp,gas 898.57 J/mol×K 515.33 Calculated Property
Cp,gas 976.86 J/mol×K 596.11 Calculated Property
Cp,gas 1042.02 J/mol×K 676.89 Calculated Property
Cp,gas 1094.76 J/mol×K 757.67 Calculated Property
Cp,gas 1135.80 J/mol×K 838.44 Calculated Property
Cp,gas 1165.88 J/mol×K 919.22 Calculated Property
Cp,gas 1185.71 J/mol×K 1000.00 Calculated Property

Similar Compounds

Sambunigrin, TFA. Amigdalin, TFA. Mandelonitrile, rhamnoglucoside (isomer # 2), TFA. Mandelonitrile, rhamnoglucoside (isomer # 1), TFA. Amigdalin. benzyl 6- O-(«alpha»-L-arabinofuranosyl)-«beta»-D-glucopyranoside, TFA. Benzenemethanol, Gly, TFA. Benzyl alcohol, rutinoside, TFA. N-Acetylnornarcotine. 4H,6h-m-dioxino[4',5':5,6]pyrano[4,3-d]-4-oxazolin-2-one, hexahydro-4-methoxy-1,8-diphenyl-. 1,2,3,4-Tetrahydroanthracene-cis-1,2-diol, ferrocenylboronate. Butorphanol di-TMS derivative. cis-1,2-Tetralinediol, ferrocenylboronate. 1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline. (2-Hydroxy-3-phenyl-1,2-dihydroquinoxalin-1-yl)phenyl(3-phenyl-1-benzyl-1,2-dihydroquinoxalin-2-yl)methane.

Find more compounds similar to Prunasin, TFA.

Sources

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