Caffeine
- SMILES
- CN1C=NC2=C1C(=O)N(C(=O)N2C)C
- CAS number
- 58-08-2
- Formula
- C8 H10 N4 O2
- Molecular weight
- Melting point
-
- Entropy of fusion
-
|
not specified
|
ΔfusS/J K-1 mol-1
|
|
Vapor pressure
| t/°C |
PS/Pa |
PL/Pa |
log (PL/Pa) |
method and notes |
reference |
| 25 |
9.77E-7 |
1.95E-4 |
-3.71 |
EPI Suite estimation |
|
Water solubility
| t/°C |
SWS/mol m-3 |
SWL/mol m-3 |
log (SWL/mol m-3) |
method and notes |
reference |
| not specified |
Henry's law constant
| t/°C |
H/Pa m3 mol-1 |
KAW |
log (KAW) |
method and notes |
reference |
| 25 |
|
2.48E-9 |
-8.6 |
EPI Suite estimation |
|
Octanol-water partition ratio
| t/°C |
KOW |
log (KOW) |
method and notes |
reference |
| 25 |
1.45 |
0.16 |
EPI Suite estimation |
|
Octanol-air partition ratio
| t/°C |
KOA |
log (KOA) |
method and notes |
reference |
| 25 |
5.82E+8 |
8.77 |
EPI Suite estimation |
|
Half-life for degradation in air
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
0.6 |
EPI Suite estimation |
|
Half-life for degradation in water
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
15 |
EPI Suite estimation |
|
Half-life for degradation in soil
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
30 |
EPI Suite estimation |
|
Half-life for degradation in sediment
| t/°C |
half-life/day |
method and notes |
reference |
| 25 |
135 |
EPI Suite estimation |
|
