Chemical Properties of Methyl salicylate, Rut, TFA

Methyl salicylate, Rut, TFA

InChI
InChI=1S/C32H22F18O18/c1-8-12(63-21(52)27(33,34)35)14(65-23(54)29(39,40)41)16(67-25(56)31(45,46)47)19(60-8)59-7-11-13(64-22(53)28(36,37)38)15(66-24(55)30(42,43)44)17(68-26(57)32(48,49)50)20(62-11)61-10-6-4-3-5-9(10)18(51)58-2/h3-6,8,11-17,19-20H,7H2,1-2H3/t8-,11?,12-,13+,14+,15-,16+,17-,19+,20+/m1/s1
InChI Key
GRVDKAYNFVDHBS-UNENLGJYSA-N
Formula
C32H22F18O18
SMILES
COC(=O)c1ccccc1OC1OC(COC2OC(C)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=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
Molecular Weight1
1036.48
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° 124.40 kJ/mol Joback Calculated Property
log10WS -8.56 Relay (1.0) Calculated Property
logPoct/wat 4.183 Crippen Calculated Property
McVol 523.680 ml/mol McGowan Calculated Property
Inp [2224.00; 2234.00]   Show Hide
Inp 2224.00 NIST
Inp 2234.00 NIST
Inp 2224.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 [890.21; 1840.98] 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 A9.68010e+01
Coefficient B3.38884e+00
Coefficient C-1.81396e-03
Coefficient D1.69300e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 890.21 J/mol×K 273.00 Calculated Property
Cp,gas 1076.16 J/mol×K 353.78 Calculated Property
Cp,gas 1240.79 J/mol×K 434.56 Calculated Property
Cp,gas 1384.62 J/mol×K 515.33 Calculated Property
Cp,gas 1508.20 J/mol×K 596.11 Calculated Property
Cp,gas 1612.06 J/mol×K 676.89 Calculated Property
Cp,gas 1696.73 J/mol×K 757.67 Calculated Property
Cp,gas 1762.75 J/mol×K 838.44 Calculated Property
Cp,gas 1810.65 J/mol×K 919.22 Calculated Property
Cp,gas 1840.98 J/mol×K 1000.00 Calculated Property

Similar Compounds

Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA. Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 2, TFA. Methyl salicylate, Gly, TFA. Monotropitoside. N-Acetylnornarcotine. Hydrastine. Noscapine. 1,2,3,4-Tetrahydroanthracene-cis-1,2-diol, ferrocenylboronate. 1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline. Butorphanol di-TMS derivative. cis-1,2-Tetralinediol, ferrocenylboronate. Nalmefene, trimethylsilyl ether. Norcodeine. Neopine. 9H-Purine, 9-[2-deoxy-3-O-(trimethylsilyl)-«beta»-D-erythro-pentofuranosyl]-6-(trimethylsiloxy)-2-[(trimethylsilyl)amino]-, 5'-[bis(trimethylsilyl) phospate].

Find more compounds similar to Methyl salicylate, Rut, 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.