Chemical Properties of 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-

1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-

InChI
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
InChI Key
PEYUIKBAABKQKQ-UHFFFAOYSA-N
Formula
C20H18O6
SMILES
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2
Molecular Weight1
354.36
Other Names
  • sesamin
  • (1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan
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Physical Properties

Property Value Unit Source
ΔfusH° 70.30 kJ/mol Joback Calculated Property
ΔvapH° 130.74 kJ/mol Relay (1.0) Calculated Property
IE 7.59 eV Relay (1.0) Calculated Property
logPoct/wat 3.219 Crippen Calculated Property
McVol 236.920 ml/mol McGowan Calculated Property
Inp [3150.90; 3150.90]   Show Hide
Inp 3150.90 NIST
Inp 3150.90 NIST
Tboil 703.42 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 [326.06; 841.57] 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 A-1.33190e+02
Coefficient B2.07440e+00
Coefficient C-1.56304e-03
Coefficient D4.63400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 326.06 J/mol×K 273.00 Calculated Property
Cp,gas 425.58 J/mol×K 353.78 Calculated Property
Cp,gas 511.12 J/mol×K 434.56 Calculated Property
Cp,gas 584.14 J/mol×K 515.33 Calculated Property
Cp,gas 646.12 J/mol×K 596.11 Calculated Property
Cp,gas 698.51 J/mol×K 676.89 Calculated Property
Cp,gas 742.79 J/mol×K 757.67 Calculated Property
Cp,gas 780.42 J/mol×K 838.44 Calculated Property
Cp,gas 812.85 J/mol×K 919.22 Calculated Property
Cp,gas 841.57 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0054836; 0.0028850] Pa×s [642.22; 835.91] Joback Predicted correlation Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-7.97769e+00
Coefficient B1.78004e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentLiquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.642.22
Temperature range, max.835.91
η 0.0054836 Pa×s 642.22 Calculated Property
η 0.0050123 Pa×s 663.74 Calculated Property
η 0.0046074 Pa×s 685.26 Calculated Property
η 0.0042570 Pa×s 706.78 Calculated Property
η 0.0039517 Pa×s 728.31 Calculated Property
η 0.0036840 Pa×s 749.83 Calculated Property
η 0.0034479 Pa×s 771.35 Calculated Property
η 0.0032385 Pa×s 792.87 Calculated Property
η 0.0030520 Pa×s 814.39 Calculated Property
η 0.0028850 Pa×s 835.91 Calculated Property

Similar Compounds

5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole. 4-Methoxy-6-((1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole. 5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole. 12-O-Methylcarnosol. (2S,3S,4S,5S)-2-(3,4-Dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran. Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester. ethyl eburnamenine-14-carboxylate. Poligodial + o-Tyr (ethyl ester) adduct (R,S), acetylated, # 2. Poligodial + o-Tyr (ethyl ester) adduct (R,S), acetylated, # 1. 2,4-Bis(4-methoxyphenyl)-3,5-dimethyltetrahydrofuran. 4-((2R,3R,4R,5R)-3,4-Dimethyl-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl)-2-methoxyphenol. Brucine. 2-Amino-2-phenylethanol, ferrocenylboronate. Ethylmorphine, trimethylsilyl ether. 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 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-.

Sources

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