Chemical Properties of Amigdalin, TFA

Amigdalin, TFA

InChI
InChI=1S/C34H20F21NO18/c35-28(36,37)21(57)65-8-12-14(70-23(59)30(41,42)43)15(71-24(60)31(44,45)46)17(73-26(62)33(50,51)52)19(67-12)64-7-11-13(69-22(58)29(38,39)40)16(72-25(61)32(47,48)49)18(74-27(63)34(53,54)55)20(68-11)66-10(6-56)9-4-2-1-3-5-9/h1-5,10-20H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChI Key
ZHGNHOOVYPHPNJ-NEHBFDAQSA-N
Formula
C34H20F21NO18
SMILES
N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F)c1ccccc1
Molecular Weight1
1129.48
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
ΔfusH° 129.78 kJ/mol Joback Calculated Property
log10WS -10.00 Relay (1.0) Calculated Property
logPoct/wat 4.684 Crippen Calculated Property
McVol 558.550 ml/mol McGowan Calculated Property
Inp [2328.00; 2330.00]   Show Hide
Inp 2328.00 NIST
Inp 2330.00 NIST
Tfus 425.89 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 [269.89; 1736.28] J/mol×K [1575.92; 2638.34] Show Hide
Cp,gas 1736.28 J/mol×K 1575.92 Joback Calculated Property
Cp,gas 1553.56 J/mol×K 1752.99 Joback Calculated Property
Cp,gas 1332.85 J/mol×K 1930.06 Joback Calculated Property
Cp,gas 1084.13 J/mol×K 2107.13 Joback Calculated Property
Cp,gas 817.41 J/mol×K 2284.20 Joback Calculated Property
Cp,gas 542.66 J/mol×K 2461.27 Joback Calculated Property
Cp,gas 269.89 J/mol×K 2638.34 Joback Calculated Property

Similar Compounds

Sambunigrin, TFA. Prunasin, 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 Amigdalin, TFA.

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.
These property values are available through the Cheméo API. A free account gives you an access key.