Chemical Properties of 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1«alpha»,2«alpha»,3a«beta»,4«alpha»,5«alpha»,7a«beta»,8S*)]- (CAS 22469-52-9)

InChI

InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14-,15-/m0/s1

InChI Key

XBWACJDEQIZTPR-YIZGKYRPSA-N

Formula

C15H24

SMILES

CC(C)[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H]4[C@@H]([C@@H]31)[C@]42C

Molecular Weight¹

204.36

CAS

22469-52-9

Other Names

• (+)-Cyclosativene
• Cyclosativene
• 1,2«alpha»,4-Methenoindan, 3a«beta»,4«beta»,5,6,7,7a-hexahydro-5«alpha»-isopropyl-1«beta»,7a«beta»-dimethyl-
• (1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene
• 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)-
• Cycloisosativene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.44	kJ/mol	Joback Calculated Property
logPoct/wat	3.961		Crippen Calculated Property
McVol	178.770	ml/mol	McGowan Calculated Property
Inp	[1344.00; 1406.00]
Inp	1369.00		NIST
Inp	1370.00		NIST
Inp	1368.00		NIST
Inp	Outlier 1394.00		NIST
Inp	1370.00		NIST
Inp	1364.00		NIST
Inp	1364.00		NIST
Inp	1367.00		NIST
Inp	1373.60		NIST
Inp	1368.00		NIST
Inp	1375.00		NIST
Inp	1371.00		NIST
Inp	1378.00		NIST
Inp	1377.00		NIST
Inp	1362.00		NIST
Inp	1370.00		NIST
Inp	Outlier 1345.00		NIST
Inp	1377.00		NIST
Inp	1360.00		NIST
Inp	1368.00		NIST
Inp	1370.00		NIST
Inp	1370.00		NIST
Inp	1370.00		NIST
Inp	1369.00		NIST
Inp	1358.00		NIST
Inp	1371.00		NIST
Inp	1369.00		NIST
Inp	1370.00		NIST
Inp	1383.00		NIST
Inp	1357.00		NIST
Inp	1364.00		NIST
Inp	1368.00		NIST
Inp	1371.00		NIST
Inp	1360.00		NIST
Inp	1382.00		NIST
Inp	1368.00		NIST
Inp	1362.00		NIST
Inp	1364.00		NIST
Inp	1368.00		NIST
Inp	1362.00		NIST
Inp	1363.00		NIST
Inp	1370.00		NIST
Inp	1382.00		NIST
Inp	1371.00		NIST
Inp	1374.00		NIST
Inp	1358.00		NIST
Inp	1364.00		NIST
Inp	1362.00		NIST
Inp	1370.00		NIST
Inp	1361.00		NIST
Inp	1361.00		NIST
Inp	1375.00		NIST
Inp	1361.00		NIST
Inp	1366.00		NIST
Inp	1362.00		NIST
Inp	1366.00		NIST
Inp	1362.00		NIST
Inp	1365.00		NIST
Inp	1373.00		NIST
Inp	1368.00		NIST
Inp	1368.00		NIST
Inp	1364.00		NIST
Inp	1371.00		NIST
Inp	1373.00		NIST
Inp	1384.00		NIST
Inp	1370.00		NIST
Inp	1367.00		NIST
Inp	1370.00		NIST
Inp	1373.00		NIST
Inp	1367.00		NIST
Inp	1370.00		NIST
Inp	1367.00		NIST
Inp	1367.00		NIST
Inp	1380.00		NIST
Inp	Outlier 1344.00		NIST
Inp	1372.00		NIST
Inp	1366.00		NIST
Inp	1369.00		NIST
Inp	1366.00		NIST
Inp	1371.00		NIST
Inp	1366.00		NIST
Inp	1370.00		NIST
Inp	1363.00		NIST
Inp	1370.00		NIST
Inp	1360.00		NIST
Inp	1370.00		NIST
Inp	1360.00		NIST
Inp	1368.00		NIST
Inp	1363.00		NIST
Inp	1370.00		NIST
Inp	Outlier 1401.00		NIST
Inp	Outlier 1406.00		NIST
Inp	Outlier 1344.00		NIST
Inp	1371.00		NIST
Inp	1360.00		NIST
Inp	1370.00		NIST
Inp	1374.00		NIST
Inp	1361.00		NIST
Inp	1362.00		NIST
Inp	1368.00		NIST
Inp	1384.00		NIST
Inp	1367.00		NIST
Ip	[1445.00; 1530.00]
Ip	1487.00		NIST
Ip	1483.00		NIST
Ip	Outlier 1522.00		NIST
Ip	1473.00		NIST
Ip	1465.00		NIST
Ip	1471.00		NIST
Ip	1477.00		NIST
Ip	1477.00		NIST
Ip	1470.00		NIST
Ip	1490.00		NIST
Ip	Outlier 1522.00		NIST
Ip	1492.00		NIST
Ip	Outlier 1530.00		NIST
Ip	1479.00		NIST
Ip	1478.00		NIST
Ip	Outlier 1445.00		NIST
Ip	1491.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1485.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1492.00		NIST
Ip	1490.00		NIST
Ip	1478.00		NIST
Ip	1477.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[238.33; 743.76]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.85320e+02
Coefficient B			2.56188e+00
Coefficient C			-2.66800e-03
Coefficient D			1.13520e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.33	J/mol×K	273.00	Calculated Property
Cp,gas	337.36	J/mol×K	353.78	Calculated Property
Cp,gas	417.29	J/mol×K	434.56	Calculated Property
Cp,gas	481.72	J/mol×K	515.33	Calculated Property
Cp,gas	534.24	J/mol×K	596.11	Calculated Property
Cp,gas	578.43	J/mol×K	676.89	Calculated Property
Cp,gas	617.89	J/mol×K	757.67	Calculated Property
Cp,gas	656.21	J/mol×K	838.44	Calculated Property
Cp,gas	696.96	J/mol×K	919.22	Calculated Property
Cp,gas	743.76	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1«alpha»,2«alpha»,3a«beta»,4«alpha»,5«alpha»,7a«beta»,8S*)]-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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