Chemical Properties of Diethylstilbestrol (CAS 56-53-1)

Diethylstilbestrol

InChI
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
InChI Key
RGLYKWWBQGJZGM-ISLYRVAYSA-N
Formula
C18H20O2
SMILES
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
Molecular Weight1
268.35
CAS
56-53-1
Other Names
  • (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene
  • (E)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol
  • 3,4-(Di-4-hydroxyphenyl)hex-3-ene, (E)-
  • 3,4-Bis(p-hydroxyphenyl)-3-hexene, trans
  • 3-Hexene,3,4-bis(p-hydroxyphenyl)-, (E)-
  • 4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol, trans
  • 4,4'-Dihydroxy-«alpha»,«beta»-diethylstilbene
  • 4,4'-Dihydroxydiethylstilbene
  • 4,4'-Stilbenediol, «alpha»,«alpha»'-diethyl-, (E)-
  • 4,4'-Stilbenediol, «alpha»,«alpha»-diethyl-, (E)-
  • Acnestrol
  • Agostilben
  • Antigestil
  • Bertrol
  • Bio-des
  • Bufon
  • Climaterine
  • Comestrol
  • Comestrol estrobene
  • Cyren
  • Cyren A
  • DEB
  • DES
  • DES (Synthetic Estrogen)
  • Dawe's destrol
  • Desma
  • Destrol
  • Di-Estryl
  • DiBestrol 2 Premix
  • Diastyl
  • Dibestrol
  • Dibestrol '2' premix
  • Dicorvin
  • Diethylstilbesterol
  • Diethylstilboesterol
  • Dietilestilbestrol
  • Distilbene
  • Domestrol
  • Dyestrol
  • Estilben
  • Estilbin MCO
  • Estril
  • Estrobene
  • Estromenin
  • Estrosyn
  • Follidiene
  • Fonatol
  • Grafestrol
  • Gynopharm
  • Hi-Bestrol
  • Idroestril
  • Iscovesco
  • Makarol
  • Menostilbeen
  • Micrest
  • Microest
  • Milestrol
  • NSC 3070
  • Neo-Oestranol I
  • New-Estranol 1
  • OeKolp
  • Oestrogenine
  • Oestrol vetag
  • Oestromenin
  • Oestromensil
  • Oestromensyl
  • Oestromienin
  • Oestromon
  • Pabestrol
  • Palestrol
  • Percutatrine oestrogenique iscovesco
  • Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
  • Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-
  • Protectona
  • RCRA Waste number U089
  • Rumestrol 1
  • Rumestrol 2
  • Sedestran
  • Serral
  • Sexocretin
  • Sibol
  • Sintestrol
  • Stibilium
  • Stil
  • Stil-Rol
  • Stilbestrol
  • Stilbestrol, diethyl-
  • Stilbestrone
  • Stilbetin
  • Stilboefral
  • Stilboestroform
  • Stilboestrol
  • Stilbofolin
  • Stilbol
  • Stilkap
  • Synestrin
  • Synthestrin
  • Synthoestrin
  • Synthofolin
  • Syntofolin
  • Tampovagan stilboestrol
  • Tylosterone
  • Vagestrol
  • neo-Oestranol 1
  • strobene
  • trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol
  • trans-Diethylstilbesterol
  • trans-Diethylstilbestrol
  • trans-Diethylstilboesterol
  • trans-«alpha»,«alpha»'-Diethyl-4,4'-Stilbenediol
  • «alpha»,«alpha»'-Diethyl-(E)-4,4'-stilbenediol
  • «alpha»,«alpha»'-Diethyl-4,4'-stilbenediol
  • «alpha»,«alpha»'-Diethylstilbenediol
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Physical Properties

Property Value Unit Source
ΔfH°gas -202.18 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 39.61 kJ/mol Joback Calculated Property
ΔvapH° 126.81 kJ/mol Relay (1.0) Calculated Property
IE 7.61 eV Relay (1.0) Calculated Property
log10WS [-4.19; -4.07]   Show Hide
log10WS -4.19 Aq. Solubility Prediction
log10WS -4.07 Estimated Solubility
logPoct/wat 4.829 Crippen Calculated Property
McVol 224.400 ml/mol McGowan Calculated Property
Pc 2701.41 kPa Joback Calculated Property
Inp 2298.00 NIST
Tboil 655.28 K Relay (1.0) Calculated Property
Tc 932.76 K Relay (1.0) Calculated Property
Tfus [443.00; 445.56] K Show Hide
Tfus 443.65 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 445.56 ± 0.20 K NIST
Tfus 443.00 ± 1.00 K NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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
ΔfusH 31.76 kJ/mol 443.80 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [292.89; 724.63] 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-1.12688e+02
Coefficient B1.88504e+00
Coefficient C-1.61892e-03
Coefficient D5.71200e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 292.89 J/mol×K 273.00 Calculated Property
Cp,gas 376.87 J/mol×K 353.78 Calculated Property
Cp,gas 447.63 J/mol×K 434.56 Calculated Property
Cp,gas 506.97 J/mol×K 515.33 Calculated Property
Cp,gas 556.72 J/mol×K 596.11 Calculated Property
Cp,gas 598.67 J/mol×K 676.89 Calculated Property
Cp,gas 634.63 J/mol×K 757.67 Calculated Property
Cp,gas 666.41 J/mol×K 838.44 Calculated Property
Cp,gas 695.80 J/mol×K 919.22 Calculated Property
Cp,gas 724.63 J/mol×K 1000.00 Calculated Property

Similar Compounds

[4-[(E)-2-(4-Acetoxyphenyl)-1-ethyl-but-1-enyl]phenyl] acetate. trans-Diethylstilbestrol diTMS. Diethylstilbestrol dipropionate. trans-Diethylstilbestrol, bis(tert-butyldimethylsilyl) ether. 1,2-diphenyl-1-butene. Tamoxifen. Benzene, 1-cyclopenten-1-yl-. Cyclohexene, 1-phenyl-. trans-1-Phenylcyclohexene. Naphthalene, 1-(1-cyclopenten-1-yl)-. 1-(4-TOLYL)-1-CYCLOHEXENE. 10-Heneicosene, 11-phenyl-. Benzene, (1-hexyl-1-heptenyl)-. 1-(Phenylmethylene)-1H-indene. Naphthalene, 1-(1-decyl-1-undecenyl)-.

Find more compounds similar to Diethylstilbestrol.

Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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