Chemical Properties of 2-Methyl-2-nitro-1,3-propanediol-di-p-toluenesulfonate (CAS 18386-50-0)

2-Methyl-2-nitro-1,3-propanediol-di-p-toluenesulfonate

InChI
InChI=1S/C18H21NO8S2/c1-14-4-8-16(9-5-14)28(22,23)26-12-18(3,19(20)21)13-27-29(24,25)17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3
InChI Key
LMFKGBHKRFMVLT-UHFFFAOYSA-N
Formula
C18H21NO8S2
SMILES
Cc1ccc(S(=O)(=O)OCC(C)(COS(=O)(=O)c2ccc(C)cc2)[N+](=O)[O-])cc1
Molecular Weight1
443.49
CAS
18386-50-0
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Physical Properties

Property Value Unit Source
ΔfusH° 58.76 kJ/mol Joback Calculated Property
logPoct/wat 2.450 Crippen Calculated Property
McVol 302.300 ml/mol McGowan Calculated Property
Tboil 719.68 K Relay (1.0) Calculated Property
Tfus 396.77 K Relay (1.0) Calculated Property

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, Log10 of Water solubility in mol/l 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 [426.46; 927.99] 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 A4.58120e+01
Coefficient B1.60300e+00
Coefficient C-7.80720e-04
Coefficient D5.99000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 426.46 J/mol×K 273.00 Calculated Property
Cp,gas 517.86 J/mol×K 353.78 Calculated Property
Cp,gas 599.89 J/mol×K 434.56 Calculated Property
Cp,gas 672.75 J/mol×K 515.33 Calculated Property
Cp,gas 736.64 J/mol×K 596.11 Calculated Property
Cp,gas 791.73 J/mol×K 676.89 Calculated Property
Cp,gas 838.23 J/mol×K 757.67 Calculated Property
Cp,gas 876.31 J/mol×K 838.44 Calculated Property
Cp,gas 906.17 J/mol×K 919.22 Calculated Property
Cp,gas 927.99 J/mol×K 1000.00 Calculated Property

Similar Compounds

2-Methyl-2-p-toluenesulfonylamino-1,3-propanediol di-p-toluenesulfonate. 4-Ethyl-4-(p-toluenesulfonoxymethyl)-2-methyl-delta^2-oxazoline. Benzenesulfonic acid, 4-methyl-, 2-methylpropyl ester. 2-Methyl-2-p-toluenesulfonylamino-1,3-propanediol acetate p-toluenesulfonate. N-1-[1,1-bis(p-toluenesulfonoxymethyl)propyl]-p-toluenesulfonamide. (2S)-Glycidyl tosylate. Hydroxyacetone p-Toluenesulfonate. Benzenesulfonic acid, 4-methyl-, butyl ester. Trans-1,2-cyclopentanediol bis-p-toluene sulfonate. Indapamide. Gamma-chloro-n-propyl-p-toluene sulfonate. Warfarin, heptafluorobutyrate. ZIDOVUDINE. 2-Hydroxymethyl-3-(o-tolyl)-4(3H)-quinazolinone (Methaqualone M). Seneciphylline.

Find more compounds similar to 2-Methyl-2-nitro-1,3-propanediol-di-p-toluenesulfonate.

Sources

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