Chemical Properties of Theophylline (CAS 58-55-9)

Theophylline

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InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChI Key
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Formula
C7H8N4O2
SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O
Molecular Weight1
180.16
CAS
58-55-9
Other Names
  • 1,3-Dimethylxanthine (theophylline)
  • 1,3-dimethylxanthine
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
  • 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • Accurbron
  • Acet-theocin
  • Aerobin
  • Aerolate III
  • Diffumal
  • Diphyllin
  • Doraphyllin
  • Duraphyl
  • Elixex
  • Elixicon
  • Elixophyllin
  • Elixophylline
  • Euphylline
  • GS 2591A
  • Lanophyllin
  • Liquophylline
  • Maphylline
  • Medaphyllin
  • NSC 2066
  • Nuelin
  • Optiphyllin
  • Parkophyllin
  • Physpa
  • Pseudotheophylline
  • PulmiDur
  • Purine-2,6(1H,3H)-dione, 1,3-dimethyl-
  • Quibron T/SR
  • Respbid
  • Slo-Bid
  • Slo-phyllin
  • Solosin
  • Synophylate-L.A. Cenules
  • Tefamin
  • Telbans
  • Teocen 200
  • Teofilina
  • Teofyllamin
  • Teolair
  • Teonova
  • Theacitin
  • Theal tabl.
  • Theo-11
  • Theo-Dur
  • Theocin
  • Theocontin
  • Theodel
  • Theofol
  • Theograd
  • Theolair
  • Theolix
  • Theona P
  • Theopek
  • Theophyl-225
  • Theophyline
  • Theophyllin
  • Theophylline, anhydrous
  • Theovent
  • Unicontin CR
  • Unifyl
  • Uniphyl
  • Uniphyllin
  • X 115
  • Xanthine, 1,3-dimethyl-
  • Xanthium
  • Xantivent
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Physical Properties

Property Value Unit Source
Δsub 135.00 kJ/mol NIST
log10WS -3.68 Crippen Calculated Property
logPoct/wat -1.522 Crippen Calculated Property
McVol 122.230 ml/mol McGowan Calculated Property
Inp [1900.00; 1990.00]   Show Hide
Inp 1909.00 NIST
Inp 1904.00 NIST
Inp 1923.00 NIST
Inp 1962.00 NIST
Inp 1947.00 NIST
Inp Outlier 1990.00 NIST
Inp 1900.00 NIST
Inp 1917.00 NIST
Inp 1917.00 NIST
Inp 1917.00 NIST
Inp 1900.00 NIST
Inp 1921.00 NIST
Inp 1917.00 NIST
Inp 1917.00 NIST
Tfus [544.50; 545.18] K Show Hide
Tfus 544.50 K The phy...
Tfus 545.18 K Measure...
Tfus 544.70 ± 0.50 K NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH [19.00; 31.20] kJ/mol [542.30; 546.80] Show Hide
ΔfusH 28.20 kJ/mol 542.30 NIST
ΔfusH 31.20 kJ/mol 543.70 NIST
ΔfusH 28.20 kJ/mol 544.00 NIST
ΔfusH 19.00 kJ/mol 546.80 NIST
ΔsubH 126.00 kJ/mol 421.00 NIST
Psub [2.80e-03; 1.62] kPa [441.60; 537.90] Show Hide
Psub 2.80e-03 kPa 441.60 Fast sc...
Psub 3.30e-03 kPa 447.20 Fast sc...
Psub 4.70e-03 kPa 449.10 Fast sc...
Psub 6.10e-03 kPa 451.00 Fast sc...
Psub 7.20e-03 kPa 457.00 Fast sc...
Psub 0.01 kPa 459.00 Fast sc...
Psub 0.01 kPa 460.40 Fast sc...
Psub 0.01 kPa 466.70 Fast sc...
Psub 0.02 kPa 468.90 Fast sc...
Psub 0.02 kPa 469.80 Fast sc...
Psub 0.03 kPa 476.50 Fast sc...
Psub 0.04 kPa 478.70 Fast sc...
Psub 0.04 kPa 479.20 Fast sc...
Psub 0.05 kPa 486.20 Fast sc...
Psub 0.07 kPa 488.60 Fast sc...
Psub 0.08 kPa 488.60 Fast sc...
Psub 0.11 kPa 496.00 Fast sc...
Psub 0.14 kPa 498.00 Fast sc...
Psub 0.15 kPa 498.50 Fast sc...
Psub 0.19 kPa 505.70 Fast sc...
Psub 0.23 kPa 507.40 Fast sc...
Psub 0.28 kPa 508.30 Fast sc...
Psub 0.36 kPa 515.50 Fast sc...
Psub 0.39 kPa 516.80 Fast sc...
Psub 0.49 kPa 518.20 Fast sc...
Psub 0.56 kPa 525.20 Fast sc...
Psub 0.82 kPa 526.20 Fast sc...
Psub 0.90 kPa 528.10 Fast sc...
Psub 1.00 kPa 535.00 Fast sc...
Psub 1.62 kPa 537.90 Fast sc...

Similar Compounds

8-Chlorotheophylline. caffeine. 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-. 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-. 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-. 1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-. 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(trimethylsilyl)-. 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. 1-Ethyltheobromine. 1,3,7-Trimethyluric acid. Theobromine. Etofylline. Isbufylline. Acefylline Piperazine. Theophylline, n-propyl derivative.

Find more compounds similar to Theophylline.

Mixtures

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.