Chemical Properties of Isophorone (CAS 78-59-1)

Isophorone

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InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChI Key
HJOVHMDZYOCNQW-UHFFFAOYSA-N
Formula
C9H14O
SMILES
CC1=CC(=O)CC(C)(C)C1
Molecular Weight1
138.21
CAS
78-59-1
Other Names
  • 1,1,3-Trimethyl-3-cyclohexene-5-one
  • 2-Cyclohexen-1-one, 3,5,5-trimethyl-
  • 2-cyclohexene-1-one, 3,5,5-trimethyl-
  • 3,3,5-Trimethyl-2-cyclohexen-1-one
  • 3,5,5-Trimethyl-2-cyclohexen-1-on
  • 3,5,5-Trimethyl-2-cyclohexen-1-one
  • 3,5,5-Trimethyl-2-cyclohexene-1-one
  • 3,5,5-Trimethyl-2-cyclohexenone
  • 3,5,5-Trimethylcyclohex-2-enone
  • 3,5,5-Trimethylcyclohexen-2-one-1
  • 3,5,5-Trimetil-2-cicloesen-1-one
  • 3,5,5-trimethylcyclohex-2-en-1-one
  • Isoacetophorone
  • Isoforon
  • Isoforone
  • Isophoron
  • Izoforon
  • NCI-C55618
  • NSC 403657
  • «alpha»-Isophoron
  • «alpha»-Isophorone
  • «alpha»-Isophoron
  • «alpha»-Isophorone
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Physical Properties

Property Value Unit Source
PAff 893.50 kJ/mol NIST
BasG 861.60 kJ/mol NIST
Δcliquid -5265.10 kJ/mol NIST
Δf -58.40 kJ/mol Joback Calculated Property
Δfgas -250.92 kJ/mol Joback Calculated Property
Δfus 4.95 kJ/mol Joback Calculated Property
Δvap 40.11 kJ/mol Joback Calculated Property
IE 9.07 eV NIST
log10WS [-1.06; -1.06]   Show Hide
log10WS -1.06 Aq. Sol...
log10WS -1.06 Estimat...
logPoct/wat 2.322 Crippen Calculated Property
McVol 124.080 ml/mol McGowan Calculated Property
Pc 3170.40 kPa Joback Calculated Property
Inp [186.60; 1146.00]   Show Hide
Inp 1122.00 NIST
Inp 1118.00 NIST
Inp 1124.00 NIST
Inp 1094.00 NIST
Inp 1118.00 NIST
Inp 1120.00 NIST
Inp 1086.00 NIST
Inp 1080.70 NIST
Inp 1138.00 NIST
Inp 1144.00 NIST
Inp 1137.00 NIST
Inp 1138.00 NIST
Inp 1090.00 NIST
Inp 1128.05 NIST
Inp 1080.00 NIST
Inp 1124.00 NIST
Inp 1126.00 NIST
Inp 1082.00 NIST
Inp 1086.00 NIST
Inp 1086.00 NIST
Inp 1117.00 NIST
Inp 1127.00 NIST
Inp 1117.00 NIST
Inp 1121.00 NIST
Inp 1120.00 NIST
Inp 1123.00 NIST
Inp 1125.00 NIST
Inp 1124.00 NIST
Inp 1124.00 NIST
Inp 1124.00 NIST
Inp 1126.00 NIST
Inp 1127.00 NIST
Inp 1124.00 NIST
Inp 1126.00 NIST
Inp 1107.00 NIST
Inp 1118.00 NIST
Inp 1135.00 NIST
Inp 1120.90 NIST
Inp 1089.00 NIST
Inp 1117.00 NIST
Inp 1113.00 NIST
Inp 1146.00 NIST
Inp 1119.00 NIST
Inp 1116.00 NIST
Inp 1089.00 NIST
Inp 1099.00 NIST
Inp 1088.00 NIST
Inp 1088.00 NIST
Inp 1088.00 NIST
Inp 1084.00 NIST
Inp 1119.00 NIST
Inp 1089.00 NIST
Inp 1088.00 NIST
Inp 1094.00 NIST
Inp 1097.00 NIST
Inp 1111.00 NIST
Inp 1067.00 NIST
Inp 1118.00 NIST
Inp 1130.00 NIST
Inp 1118.00 NIST
Inp 1137.00 NIST
Inp 1138.00 NIST
Inp 1080.00 NIST
Inp 1134.00 NIST
Inp 1132.00 NIST
Inp 1135.00 NIST
Inp 1118.00 NIST
Inp 1138.00 NIST
Inp 1097.00 NIST
Inp 1116.00 NIST
Inp 1117.00 NIST
Inp 1099.00 NIST
Inp 1074.00 NIST
Inp 1088.00 NIST
Inp Outlier 186.60 NIST
Inp Outlier 187.34 NIST
Inp Outlier 187.71 NIST
I [1541.00; 1621.00]   Show Hide
I 1595.00 NIST
I 1600.00 NIST
I 1544.00 NIST
I 1611.00 NIST
I 1576.00 NIST
I 1563.00 NIST
I 1591.00 NIST
I 1571.00 NIST
I 1571.00 NIST
I 1563.00 NIST
I 1621.00 NIST
I 1541.00 NIST
I 1543.00 NIST
I 1599.00 NIST
I 1577.00 NIST
I 1607.00 NIST
I 1591.00 NIST
I 1559.00 NIST
I 1593.00 NIST
I 1615.00 NIST
I 1591.00 NIST
I 1607.00 NIST
I 1607.00 NIST
I 1569.00 NIST
I 1600.00 NIST
I 1607.00 NIST
I 1563.00 NIST
I 1600.00 NIST
I 1569.00 NIST
I 1577.00 NIST
Tboil [486.70; 488.45] K Show Hide
Tboil 486.70 K NIST
Tboil 488.45 K NIST
Tc 727.23 K Joback Calculated Property
Tfus [265.05; 265.12] K Show Hide
Tfus 265.12 K Aq. Sol...
Tfus 265.05 K NIST
Vc 0.464 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [275.69; 361.03] J/mol×K [497.07; 727.23] Show Hide
Cp,gas 275.69 J/mol×K 497.07 Joback Calculated Property
Cp,gas 291.98 J/mol×K 535.43 Joback Calculated Property
Cp,gas 307.32 J/mol×K 573.79 Joback Calculated Property
Cp,gas 321.80 J/mol×K 612.15 Joback Calculated Property
Cp,gas 335.52 J/mol×K 650.51 Joback Calculated Property
Cp,gas 348.57 J/mol×K 688.87 Joback Calculated Property
Cp,gas 361.03 J/mol×K 727.23 Joback Calculated Property
ΔvapH 48.60 kJ/mol 400.00 NIST

Similar Compounds

2-Cyclohexen-1-one, 3,5-dimethyl-. 2,6,6-Trimethyl-2-cyclohexene-1,4-dione. 2-Cyclohexen-1-one, 3-methyl-5-(1-methylethyl)-. 2-Propanone, 1-(3,5,5-trimethyl-2-cyclohexen-1-ylidene)-, (Z)-. 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)-. 2-Cyclohexen-1-one, 3,6,6-trimethyl-. 3-Cyclohexen-1-one, 3,5,5-trimethyl-. 3,3-dimethylcyclohex-6-enecarboxaldehyde. (R)-(-)-4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalenone. 2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4a-methyl-. 2-Cyclohexen-1-one, 3-methyl-. 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene. 3,3-dimethylcyclohex-6-eneacetaldehyde. 3-Oxo-«alpha»-damascone. Ethanone, 1-(1,3-dimethyl-3-cyclohexen-1-yl)-.

Find more compounds similar to Isophorone.

Mixtures

Sources

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