Chemical Properties of Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)- (CAS 513-20-2)

Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-

InChI
InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3
InChI Key
MDDYCNAAAZKNAJ-UHFFFAOYSA-N
Formula
C9H14O
SMILES
CC(C)C12CCC(=O)C1C2
Molecular Weight1
138.21
CAS
513-20-2
Other Names
  • Bicyclo[3.1.0]hexan-2-one, 5-isopropyl-
  • Sabina ketone
  • 5-Isopropylbicyclo[3.1.0]hexan-2-one
  • Sabine ketone
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 5.02 kJ/mol Joback Calculated Property
logPoct/wat 2.012 Crippen Calculated Property
McVol 117.520 ml/mol McGowan Calculated Property
Inp [1114.00; 1187.00]   Show Hide
Inp 1158.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1155.00 NIST
Inp 1151.00 NIST
Inp 1147.00 NIST
Inp 1142.00 NIST
Inp 1132.00 NIST
Inp Outlier 1126.00 NIST
Inp 1160.00 NIST
Inp 1165.00 NIST
Inp Outlier 1179.00 NIST
Inp 1154.00 NIST
Inp 1160.00 NIST
Inp 1156.00 NIST
Inp 1156.00 NIST
Inp 1159.00 NIST
Inp 1156.00 NIST
Inp 1159.00 NIST
Inp 1156.00 NIST
Inp 1153.00 NIST
Inp 1156.00 NIST
Inp 1147.00 NIST
Inp 1153.00 NIST
Inp 1147.00 NIST
Inp 1154.00 NIST
Inp 1153.00 NIST
Inp 1143.00 NIST
Inp 1158.00 NIST
Inp 1158.00 NIST
Inp Outlier 1187.00 NIST
Inp Outlier 1114.00 NIST
Inp 1160.00 NIST
Inp 1156.00 NIST
Inp 1157.00 NIST
Inp 1154.00 NIST
Inp 1147.00 NIST
Inp 1165.00 NIST
Inp Outlier 1114.00 NIST
Ip [1606.00; 1683.00]   Show Hide
Ip Outlier 1606.00 NIST
Ip Outlier 1683.00 NIST
Ip 1675.00 NIST
Ip 1632.00 NIST
Ip 1647.00 NIST
Ip Outlier 1683.00 NIST
Ip 1651.00 NIST
Ip 1652.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Ip 1651.00 NIST
Tboil 454.52 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [151.65; 450.12] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-1.21020e+02
Coefficient B1.29014e+00
Coefficient C-1.19800e-03
Coefficient D4.79000e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 151.65 J/mol×K 273.00 Calculated Property
Cp,gas 206.67 J/mol×K 353.78 Calculated Property
Cp,gas 252.70 J/mol×K 434.56 Calculated Property
Cp,gas 291.24 J/mol×K 515.33 Calculated Property
Cp,gas 323.80 J/mol×K 596.11 Calculated Property
Cp,gas 351.92 J/mol×K 676.89 Calculated Property
Cp,gas 377.09 J/mol×K 757.67 Calculated Property
Cp,gas 400.84 J/mol×K 838.44 Calculated Property
Cp,gas 424.68 J/mol×K 919.22 Calculated Property
Cp,gas 450.12 J/mol×K 1000.00 Calculated Property

Similar Compounds

Methyl sabinaketone. Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-. «delta»-Thujone. 3-Isothujone. iso-3-Thujone. Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1«alpha»,4«beta»,5«alpha»)]-. (1As-(1a«alpha»,4b«beta»,8as)-4a,8,8-trimethyloctahydrocyclopropa(d)naphthalen-2(3H)-one. Isocamphenone, endo-. Bicyclo[3.1.0]hexan-2-one, 1-methyl-4-(1-methylethyl). Thujopsa-3-one. 3-thujopsanone. 3-iso-Thujopsanone. Cycloandrostan-6,17-dione, 3alpha,5alpha-,. Integrifolian-1,5-dione. 1,10-seco-Aromadendran-1,10-dione.

Find more compounds similar to Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-.

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.