Chemical Properties of 5-Vanillylidene barbituric acid (CAS 40367-32-6)

5-Vanillylidene barbituric acid

InChI
InChI=1S/C12H10N2O5/c1-19-9-5-6(2-3-8(9)15)4-7-10(16)13-12(18)14-11(7)17/h2-5,15H,1H3,(H2,13,14,16,17,18)
InChI Key
HOHGWOUABYDGBN-UHFFFAOYSA-N
Formula
C12H10N2O5
SMILES
COc1cc(C=C2C(O)=NC(=O)N=C2O)ccc1O
Molecular Weight1
262.22
CAS
40367-32-6
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Physical Properties

Property Value Unit Source
ΔfH°gas -667.48 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 38.17 kJ/mol Joback Calculated Property
ΔvapH° 129.52 kJ/mol Relay (1.0) Calculated Property
log10WS -2.68 Relay (1.0) Calculated Property
logPoct/wat 1.831 Crippen Calculated Property
McVol 177.430 ml/mol McGowan Calculated Property
Tboil 615.00 K Relay (1.0) Calculated Property
Tfus 524.84 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 [253.94; 579.28] 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 A3.35200e+01
Coefficient B9.03580e-01
Coefficient C-3.50220e-04
Coefficient D-7.60000e-09
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 253.94 J/mol×K 273.00 Calculated Property
Cp,gas 309.02 J/mol×K 353.78 Calculated Property
Cp,gas 359.42 J/mol×K 434.56 Calculated Property
Cp,gas 405.12 J/mol×K 515.33 Calculated Property
Cp,gas 446.09 J/mol×K 596.11 Calculated Property
Cp,gas 482.32 J/mol×K 676.89 Calculated Property
Cp,gas 513.78 J/mol×K 757.67 Calculated Property
Cp,gas 540.44 J/mol×K 838.44 Calculated Property
Cp,gas 562.28 J/mol×K 919.22 Calculated Property
Cp,gas 579.28 J/mol×K 1000.00 Calculated Property

Similar Compounds

5-Piperonylidenebarbituric acid. (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol. trans-Ferulic acid. 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-. Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-. 4-((1E)-3-Hydroxy-1-propenyl)-2-methoxyphenol. 4-(1 E)-3-hydroxy-1-propenyl-2-methoxyphenol. (E)-4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol. Tanshinone II-b. 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester. (S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol. 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2,3-dihydroxypropyl ester, (2E)-. Poligodial + p-Tyr (ethyl ester) adduct (S), acetylated, # 1. Poligodial + o-Tyr (ethyl ester) adduct (R,S). Poligodial + p-Tyr (ethyl ester) adduct (S).

Find more compounds similar to 5-Vanillylidene barbituric acid.

Sources

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