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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1170.07; 1197.97] J/mol×K [1092.72; 1353.61] Show Hide
Cp,gas 1196.78 J/mol×K 1092.72 Joback Calculated Property
Cp,gas 1197.97 J/mol×K 1136.20 Joback Calculated Property
Cp,gas 1196.75 J/mol×K 1179.68 Joback Calculated Property
Cp,gas 1193.23 J/mol×K 1223.17 Joback Calculated Property
Cp,gas 1187.54 J/mol×K 1266.65 Joback Calculated Property
Cp,gas 1179.78 J/mol×K 1310.13 Joback Calculated Property
Cp,gas 1170.07 J/mol×K 1353.61 Joback 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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