Chemical Properties of Coumarin (CAS 91-64-5)

Coumarin

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InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChI Key
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Formula
C9H6O2
SMILES
O=c1ccc2ccccc2o1
Molecular Weight1
146.14
CAS
91-64-5
Other Names
  • 1,2-Benzopyrone
  • 2(2H)-chromenone
  • 2-Oxo-1,2-benzopyran
  • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, «delta»-lactone
  • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, «delta»-lactone
  • 2-propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone
  • 2H-1-Benzopyran, 2-oxo-
  • 2H-1-Benzopyran-2-one
  • 2H-Benzo[b]pyran-2-one
  • 5,6-benzo-2-pyrone
  • Benzo-«alpha»-pyrone
  • Benzo-«alpha»-pyrone
  • Cinnamic acid, o-hydroxy-, «delta»-lactone
  • Cinnamic acid, o-hydroxy-, «delta»-lactone
  • Coumarinic anhydride
  • Cumarin
  • Kumarin
  • NCI C07103
  • NSC 8774
  • Rattex
  • Tonka bean camphor
  • benzo-.alpha.-pyrone
  • cis-o-Coumarinic acid lactone
  • o-Hydroxycinnamic acid lactone
  • o-Hydroxycinnamic lactone
  • o-Hydroxyzimtsaure-lacton
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Physical Properties

Property Value Unit Source
Δcsolid -4139.20 ± 1.70 kJ/mol NIST
Δfgas -176.80 ± 1.80 kJ/mol NIST
Δfsolid -259.90 ± 1.80 kJ/mol NIST
Δsub [83.09; 95.40] kJ/mol Show Hide
Δsub 95.40 ± 2.60 kJ/mol NIST
Δsub 83.10 kJ/mol NIST
Δsub 83.09 ± 0.22 kJ/mol NIST
Δsub 83.10 kJ/mol NIST
IE 8.72 eV NIST
log10WS -1.80 Aq. Sol...
logPoct/wat 1.793 Crippen Calculated Property
McVol 106.190 ml/mol McGowan Calculated Property
Inp [246.20; 1475.00]   Show Hide
Inp 1434.00 NIST
Inp 1458.00 NIST
Inp 1404.90 NIST
Inp 1391.00 NIST
Inp 1432.00 NIST
Inp 1441.00 NIST
Inp 1445.00 NIST
Inp 1432.00 NIST
Inp 1456.00 NIST
Inp 1458.50 NIST
Inp 1438.00 NIST
Inp 1457.00 NIST
Inp 1414.00 NIST
Inp 1471.00 NIST
Inp 1465.00 NIST
Inp 1465.00 NIST
Inp 1466.00 NIST
Inp 1467.00 NIST
Inp 1475.00 NIST
Inp 1431.00 NIST
Inp 1438.00 NIST
Inp 1429.00 NIST
Inp 1440.00 NIST
Inp 1432.00 NIST
Inp 1456.00 NIST
Inp 1424.00 NIST
Inp 1428.00 NIST
Inp 1418.00 NIST
Inp 1439.00 NIST
Inp 1406.00 NIST
Inp 1432.00 NIST
Inp 1443.00 NIST
Inp 1418.00 NIST
Inp 1397.00 NIST
Inp 1392.00 NIST
Inp 1389.00 NIST
Inp 1418.00 NIST
Inp Outlier 246.20 NIST
Inp 1434.00 NIST
Inp 1439.00 NIST
Inp 1397.00 NIST
I [2425.00; 2467.00]   Show Hide
I 2428.00 NIST
I 2450.00 NIST
I 2451.00 NIST
I 2451.00 NIST
I 2456.00 NIST
I 2437.00 NIST
I 2450.00 NIST
I 2458.00 NIST
I 2463.00 NIST
I 2467.00 NIST
I 2467.00 NIST
I 2460.00 NIST
I 2425.00 NIST
I 2425.00 NIST
Tboil [564.00; 571.20] K Show Hide
Tboil 571.20 K NIST
Tboil 564.00 K NIST
Tfus [340.00; 344.44] K Show Hide
Tfus 343.65 K Aq. Sol...
Tfus 344.44 K Determi...
Tfus 343.00 K NIST
Tfus 343.05 ± 1.50 K NIST
Tfus 340.00 ± 1.50 K NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH [18.63; 19.14] kJ/mol [342.10; 342.30] Show Hide
ΔfusH 19.14 kJ/mol 342.10 NIST
ΔfusH 19.14 kJ/mol 342.14 NIST
ΔfusH 19.14 kJ/mol 342.14 NIST
ΔfusH 18.63 kJ/mol 342.30 NIST
ΔsubH [83.09; 86.20] kJ/mol [298.15; 323.00] Show Hide
ΔsubH 83.09 kJ/mol 298.15 NIST
ΔsubH 86.20 kJ/mol 323.00 NIST
ΔvapH 63.20 kJ/mol 421.00 NIST

Similar Compounds

Coumarin-d6. 6-Iodocoumarin. 6-Chlorocoumarin. Chryseno[4,5-bcd]pyranone. 6H-Dibenzo(b,d)pyran-6-one. 4-Oxapyrene-5-one. 7-Chlorocoumarin. Ficusin. 2H-1-Benzopyran-2-one, 6-hydroxy-. 6-Cyanocoumarin. 7-Hydroxycoumarin. 2H-1-Benzopyran-2-one, 6-amino-. Isopsoralen. 6-Methoxycoumarin. 2H-1-Benzopyran-2-one, 6-methyl-.

Find more compounds similar to Coumarin.

Mixtures

Sources

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