Chemical Properties of 3-((1S,5S,6R)-2,6-Dimethylbicyclo[3.1.1]hept-2-en-6-yl)propanal (CAS 203499-08-5)

InChI

InChI=1S/C12H18O/c1-9-4-5-10-8-11(9)12(10,2)6-3-7-13/h4,7,10-11H,3,5-6,8H2,1-2H3

InChI Key

PIUJKRNONSPYOP-UHFFFAOYSA-N

Formula

C12H18O

SMILES

CC1=CCC2CC1C2(C)CCC=O

Molecular Weight¹

178.27

CAS

203499-08-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[207.60; 570.10]	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			-1.24198e+02
Coefficient B			1.56044e+00
Coefficient C			-1.41344e-03
Coefficient D			5.47300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.60	J/mol×K	273.00	Calculated Property
Cp,gas	275.18	J/mol×K	353.78	Calculated Property
Cp,gas	331.90	J/mol×K	434.56	Calculated Property
Cp,gas	379.49	J/mol×K	515.33	Calculated Property
Cp,gas	419.67	J/mol×K	596.11	Calculated Property
Cp,gas	454.18	J/mol×K	676.89	Calculated Property
Cp,gas	484.74	J/mol×K	757.67	Calculated Property
Cp,gas	513.10	J/mol×K	838.44	Calculated Property
Cp,gas	540.98	J/mol×K	919.22	Calculated Property
Cp,gas	570.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-((1S,5S,6R)-2,6-Dimethylbicyclo[3.1.1]hept-2-en-6-yl)propanal.

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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