Chemical Properties of Vanillin (CAS 121-33-5)

Vanillin

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InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChI Key
MWOOGOJBHIARFG-UHFFFAOYSA-N
Formula
C8H8O3
SMILES
COc1cc(C=O)ccc1O
Molecular Weight1
152.15
CAS
121-33-5
Other Names
  • 2-Methoxy-4-formylphenol
  • 3-Methoxy-4-hydroxybenzaldehyde
  • 3-Methoxy-4-hydroxybenzaldehyde (vanillin)
  • 4-Formyl-2-methoxyphenol
  • 4-Hydroxy-3-methoxybenzaldehyde
  • 4-Hydroxy-5-methoxybenzaldehyde
  • 4-Hydroxy-m-anisaldehyde
  • 4-hydroxy-3-methoxybenzaldehyde (vanillin)
  • Benzaldehyde, 4-hydroxy-3-methoxy-
  • Lioxin
  • Methylprotcatechuic aldehyde
  • Methylprotocatechuic aldehyde
  • NSC 15351
  • Protocatechualdehyde, methyl-
  • Vanilin
  • Vanilla
  • Vanillaldehyde
  • Vanillic aldehyde
  • Zimco
  • m-Anisaldehyde, 4-hydroxy-
  • m-Methoxy-p-hydroxybenzaldehyde
  • p-Hydroxy-m-methoxybenzaldehyde
  • p-Vanillin
  • vanillin (3-methoxy-4-hydroxy- benzaldehyde)
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Physical Properties

Property Value Unit Source
Δcsolid -3828.00 kJ/mol NIST
Δf -239.88 kJ/mol Joback Calculated Property
Δfgas -378.50 kJ/mol Joback Calculated Property
Δfus 23.96 kJ/mol Influen...
Δvap 66.90 kJ/mol NIST
log10WS -1.15 Aq. Sol...
logPoct/wat 1.213 Crippen Calculated Property
McVol 113.130 ml/mol McGowan Calculated Property
Pc 4665.71 kPa Joback Calculated Property
Inp [240.45; 1447.00]   Show Hide
Inp 1348.80 NIST
Inp 1353.19 NIST
Inp 1357.77 NIST
Inp 1362.62 NIST
Inp 1367.56 NIST
Inp 1372.86 NIST
Inp 1378.46 NIST
Inp 1384.33 NIST
Inp 1347.90 NIST
Inp 1394.00 NIST
Inp 1350.00 NIST
Inp 1447.00 NIST
Inp 1415.00 NIST
Inp 1409.00 NIST
Inp 1422.00 NIST
Inp 1419.00 NIST
Inp 1396.00 NIST
Inp 1402.00 NIST
Inp 1406.00 NIST
Inp 1403.00 NIST
Inp 1400.00 NIST
Inp 1396.00 NIST
Inp 1435.00 NIST
Inp 1398.00 NIST
Inp 1392.00 NIST
Inp 1430.00 NIST
Inp 1418.00 NIST
Inp 1386.00 NIST
Inp 1399.00 NIST
Inp 1410.00 NIST
Inp 1406.00 NIST
Inp 1410.00 NIST
Inp 1401.00 NIST
Inp 1400.00 NIST
Inp 1394.00 NIST
Inp 1365.00 NIST
Inp 1349.00 NIST
Inp 1354.00 NIST
Inp 1350.00 NIST
Inp 1365.00 NIST
Inp 1379.00 NIST
Inp 1407.30 NIST
Inp 1400.00 NIST
Inp 1407.30 NIST
Inp 1411.00 NIST
Inp 1406.00 NIST
Inp 1410.00 NIST
Inp 1408.10 NIST
Inp 1382.00 NIST
Inp 1393.00 NIST
Inp 1402.00 NIST
Inp 1408.00 NIST
Inp 1397.00 NIST
Inp 1400.00 NIST
Inp 1402.00 NIST
Inp 1402.00 NIST
Inp 1400.00 NIST
Inp 1397.00 NIST
Inp 1406.00 NIST
Inp 1403.00 NIST
Inp 1447.00 NIST
Inp 1405.00 NIST
Inp 1405.00 NIST
Inp 1412.00 NIST
Inp 1395.00 NIST
Inp 1410.00 NIST
Inp 1404.00 NIST
Inp 1405.00 NIST
Inp 1404.00 NIST
Inp 1389.00 NIST
Inp 1447.00 NIST
Inp 1385.00 NIST
Inp 1388.00 NIST
Inp 1405.00 NIST
Inp 1347.00 NIST
Inp 1347.00 NIST
Inp 1350.00 NIST
Inp 1350.00 NIST
Inp 1394.00 NIST
Inp 1394.00 NIST
Inp 1391.00 NIST
Inp 1391.00 NIST
Inp 1407.00 NIST
Inp 1392.00 NIST
Inp 1439.00 NIST
Inp 1402.90 NIST
Inp 1386.00 NIST
Inp 1392.00 NIST
Inp 1430.00 NIST
Inp 1443.00 NIST
Inp 1443.00 NIST
Inp 1392.00 NIST
Inp 1350.00 NIST
Inp 1397.00 NIST
Inp 1420.00 NIST
Inp 1410.00 NIST
Inp 1410.00 NIST
Inp 1406.00 NIST
Inp 1425.00 NIST
Inp 1404.00 NIST
Inp 1412.00 NIST
Inp 1412.00 NIST
Inp 1412.00 NIST
Inp 1354.00 NIST
Inp 1349.00 NIST
Inp 1391.00 NIST
Inp 1349.00 NIST
Inp 1349.00 NIST
Inp 1392.00 NIST
Inp 1355.00 NIST
Inp 1392.00 NIST
Inp 1403.00 NIST
Inp 1392.00 NIST
Inp 1412.00 NIST
Inp 1360.00 NIST
Inp 1394.00 NIST
Inp 1406.00 NIST
Inp 1415.00 NIST
Inp 1416.00 NIST
Inp 1394.00 NIST
Inp 1360.00 NIST
Inp 1400.00 NIST
Inp 1360.00 NIST
Inp 1404.00 NIST
Inp 1361.00 NIST
Inp 1410.00 NIST
Inp 1399.00 NIST
Inp 1367.00 NIST
Inp 1352.00 NIST
Inp 1404.00 NIST
Inp 1412.00 NIST
Inp 1397.00 NIST
Inp 1404.00 NIST
Inp 1404.00 NIST
Inp 1360.00 NIST
Inp 1360.00 NIST
Inp 1405.00 NIST
Inp 1408.00 NIST
Inp 1397.00 NIST
Inp 1397.00 NIST
Inp 1397.00 NIST
Inp 1348.00 NIST
Inp 1348.00 NIST
Inp 1372.00 NIST
Inp 1397.00 NIST
Inp 1366.00 NIST
Inp 1410.00 NIST
Inp 1389.00 NIST
Inp 1389.00 NIST
Inp 1368.00 NIST
Inp 1400.00 NIST
Inp 1412.00 NIST
Inp 1408.00 NIST
Inp 1406.00 NIST
Inp 1403.00 NIST
Inp 1389.00 NIST
Inp 1410.00 NIST
Inp 1447.00 NIST
Inp 1410.00 NIST
Inp 1410.00 NIST
Inp 1392.00 NIST
Inp 1445.00 NIST
Inp Outlier 240.45 NIST
Inp 1360.00 NIST
Inp 1394.00 NIST
Inp 1361.00 NIST
Inp 1404.00 NIST
Inp 1397.00 NIST
Inp 1368.00 NIST
Inp 1403.00 NIST
Inp 1410.00 NIST
Inp 1447.00 NIST
Inp 1347.00 NIST
Inp 1391.00 NIST
Inp 1402.90 NIST
Inp 1443.00 NIST
Inp 1412.00 NIST
Inp 1392.00 NIST
Inp 1348.80 NIST
Inp 1372.86 NIST
I [2518.00; 2613.00]   Show Hide
I 2566.00 NIST
I 2585.00 NIST
I 2571.00 NIST
I 2579.00 NIST
I 2560.00 NIST
I 2564.00 NIST
I 2600.00 NIST
I 2560.00 NIST
I 2563.00 NIST
I 2546.00 NIST
I 2584.00 NIST
I 2594.00 NIST
I 2567.00 NIST
I 2608.00 NIST
I 2564.00 NIST
I 2589.00 NIST
I 2551.00 NIST
I 2530.00 NIST
I 2577.00 NIST
I 2563.00 NIST
I 2540.00 NIST
I 2551.00 NIST
I 2545.00 NIST
I 2578.00 NIST
I 2531.00 NIST
I 2538.00 NIST
I 2585.00 NIST
I Outlier 2524.00 NIST
I 2603.00 NIST
I 2567.00 NIST
I 2605.00 NIST
I 2580.00 NIST
I 2605.00 NIST
I 2550.00 NIST
I 2545.00 NIST
I 2573.00 NIST
I 2581.00 NIST
I 2581.00 NIST
I 2581.00 NIST
I Outlier 2520.00 NIST
I 2573.00 NIST
I 2567.00 NIST
I 2569.00 NIST
I 2569.00 NIST
I 2587.00 NIST
I 2569.00 NIST
I 2568.00 NIST
I 2581.00 NIST
I 2538.00 NIST
I 2564.00 NIST
I 2560.00 NIST
I 2565.00 NIST
I 2597.00 NIST
I 2561.00 NIST
I 2569.00 NIST
I 2576.00 NIST
I 2541.00 NIST
I 2585.00 NIST
I 2588.00 NIST
I 2584.00 NIST
I 2592.00 NIST
I 2595.00 NIST
I 2589.00 NIST
I 2561.00 NIST
I 2612.00 NIST
I 2555.00 NIST
I 2555.00 NIST
I 2578.00 NIST
I 2585.00 NIST
I 2602.00 NIST
I 2581.00 NIST
I 2581.00 NIST
I 2553.00 NIST
I 2585.00 NIST
I 2569.00 NIST
I 2559.00 NIST
I 2548.00 NIST
I 2548.00 NIST
I 2610.00 NIST
I 2605.00 NIST
I 2588.00 NIST
I 2588.00 NIST
I 2591.00 NIST
I 2600.00 NIST
I 2591.00 NIST
I 2591.00 NIST
I 2594.00 NIST
I 2555.00 NIST
I 2543.00 NIST
I 2555.00 NIST
I 2575.00 NIST
I 2555.00 NIST
I 2567.00 NIST
I 2592.00 NIST
I Outlier 2518.00 NIST
I 2567.00 NIST
I 2569.00 NIST
I 2601.00 NIST
I 2592.00 NIST
I 2553.00 NIST
I 2568.00 NIST
I 2555.00 NIST
I 2555.00 NIST
I 2532.00 NIST
I 2532.00 NIST
I 2569.00 NIST
I 2570.00 NIST
I 2567.00 NIST
I 2567.00 NIST
I 2569.00 NIST
I 2540.00 NIST
I 2554.00 NIST
I 2545.00 NIST
I 2567.00 NIST
I 2561.00 NIST
I 2560.00 NIST
I 2551.00 NIST
I Outlier 2523.00 NIST
I 2555.00 NIST
I 2596.00 NIST
I 2550.00 NIST
I 2577.00 NIST
I Outlier 2613.00 NIST
I 2560.00 NIST
I 2570.00 NIST
I 2556.00 NIST
I 2555.00 NIST
I 2567.00 NIST
I 2601.00 NIST
I 2545.00 NIST
I Outlier 2523.00 NIST
I Outlier 2613.00 NIST
Tboil 565.80 K Joback Calculated Property
Tc 793.56 K Joback Calculated Property
Tfus [354.30; 355.95] K Show Hide
Tfus 354.90 K Aq. Sol...
Tfus 355.95 ± 1.50 K NIST
Tfus 355.40 ± 0.80 K NIST
Tfus 354.90 ± 1.00 K NIST
Tfus 355.10 ± 0.80 K NIST
Tfus 354.30 ± 0.80 K NIST
Tfus 355.10 ± 0.80 K NIST
Tfus 355.10 ± 0.80 K NIST
Vc 0.377 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [259.74; 309.32] J/mol×K [565.80; 793.56] Show Hide
Cp,gas 259.74 J/mol×K 565.80 Joback Calculated Property
Cp,gas 269.43 J/mol×K 603.76 Joback Calculated Property
Cp,gas 278.48 J/mol×K 641.72 Joback Calculated Property
Cp,gas 286.94 J/mol×K 679.68 Joback Calculated Property
Cp,gas 294.87 J/mol×K 717.64 Joback Calculated Property
Cp,gas 302.31 J/mol×K 755.60 Joback Calculated Property
Cp,gas 309.32 J/mol×K 793.56 Joback Calculated Property
η [0.0000536; 0.0010401] Pa×s [394.81; 565.80] Show Hide
η 0.0010401 Pa×s 394.81 Joback Calculated Property
η 0.0005373 Pa×s 423.31 Joback Calculated Property
η 0.0003017 Pa×s 451.81 Joback Calculated Property
η 0.0001814 Pa×s 480.30 Joback Calculated Property
η 0.0001155 Pa×s 508.80 Joback Calculated Property
η 0.0000771 Pa×s 537.30 Joback Calculated Property
η 0.0000536 Pa×s 565.80 Joback Calculated Property
ΔfusH 22.40 kJ/mol 355.40 NIST
ΔsubH 88.70 kJ/mol 323.00 NIST
ΔvapH 66.90 kJ/mol 469.00 NIST

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr 443.20 K 2.00 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [0.01; 4115.38] kPa [355.00; 777.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A1.69294e+02
Coefficient B-1.67466e+04
Coefficient C-2.17064e+01
Coefficient D8.35934e-06
Temperature range, min.355.00
Temperature range, max.777.00
Pvap 0.01 kPa 355.00 Calculated Property
Pvap 0.31 kPa 401.89 Calculated Property
Pvap 3.04 kPa 448.78 Calculated Property
Pvap 17.36 kPa 495.67 Calculated Property
Pvap 67.97 kPa 542.56 Calculated Property
Pvap 204.14 kPa 589.44 Calculated Property
Pvap 508.41 kPa 636.33 Calculated Property
Pvap 1109.16 kPa 683.22 Calculated Property
Pvap 2205.44 kPa 730.11 Calculated Property
Pvap 4115.38 kPa 777.00 Calculated Property

Similar Compounds

Benzaldehyde, 3-hydroxy-4-methoxy-. Benzaldehyde, 3,4-dimethoxy-. Ethyl Vanillin. Benzaldehyde, 4-hydroxy-3,5-dimethoxy-. Piperonal. Creosol. Vanillin, trifluoroacetate. 3,4-Dihydroxy-5-methoxybenzaldehyde. 3,4-Dimethoxy-5-hydroxybenzaldehyde. 4-Ethoxy-3-anisaldehyde. 3,4-Diethoxybenzaldehyde. Vanillin, acetate. 3-Hydroxy-4-methoxybenzaldehyde, acetate. Benzaldehyde, 3,4,5-trimethoxy-. Vanillic acid.

Find more compounds similar to Vanillin.

Mixtures

Sources

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