Chemical Properties of Caffeine (CAS 58-08-2)

Caffeine

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InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI Key
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Formula
C8H10N4O2
SMILES
Cn1cnc2c1c(=O)n(C)c(=O)n2C
Molecular Weight1
194.19
CAS
58-08-2
Sources

Physical Properties

Property Value Unit Source
IE 7.95 eV NIST
IE 8.50 eV NIST
logPoct/wat -1.03 Crippen Calculated Property
Tfus 509.30 ± 0.10 K NIST
Tfus 508.00 ± 1.00 K NIST
Ttriple 508.30 ± 1.50 K NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,solid 173.20 J/mol×K 298.0 NIST
Cp,solid 232.00 J/mol×K 298.15 NIST
ΔfusH [18.30; 24.80] kJ/mol [507.70; 510.20] Show Hide
Plot of Enthalpy of fusion at a given temperature.
ΔfusH 24.80 kJ/mol 507.7 NIST
ΔfusH 20.95 kJ/mol 508.3 NIST
ΔfusH 19.86 kJ/mol 509.5 NIST
ΔfusH 18.30 kJ/mol 510.0 NIST
ΔfusH 21.90 kJ/mol 510.2 NIST
ΔfusH 19.38 kJ/mol 510.2 NIST
ΔsubH 112.60 ± 2.40 kJ/mol 339.5 NIST
ΔsubH 103.60 kJ/mol 423.0 NIST
ΔvapH 64.90 ± 2.40 kJ/mol 688.5 NIST

Similar Compounds

1,3,7-Trimethyluric acid. 1H-purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. Tetramethyluric acid. Etofylline. 1,3-Dimethylxanthine. 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-. Bufylline. 1H-purine-2,6,8(3h)-trione, 7,9-dihydro-1,3-dimethyl-. Etamiphyllin. Caffeine, 8-chloro. Proxyphylline. Uric acid, 3,7-dimethyl. Theophylline, 7-(2,3-dihydroxypropyl)-. Paraxanthine, n-propyl derivative. Pentifylline.

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