Chemical Properties of Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)- (CAS 23727-16-4)

InChI

InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1

InChI Key

KMRMUZKLFIEVAO-RKDXNWHRSA-N

Formula

C10H14O

SMILES

CC1(C)C2CC=C(C=O)C1C2

Molecular Weight¹

150.22

CAS

23727-16-4

Other Names

• Myrtenal

• 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

Property	Value	Unit	Source
ΔfusH°	13.72	kJ/mol	Joback Calculated Property
ΔvapH°	58.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	NIST
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Inp	[1167.00; 1168.00]
Inp	1167.00		NIST
Inp	1168.00		NIST
Tboil	493.05	K	Relay (1.0) Calculated Property
Tfus	284.35	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.59; 379.99]	J/mol×K	[494.52; 708.91]
Cp,gas	299.59	J/mol×K	494.52	Joback Calculated Property
Cp,gas	315.53	J/mol×K	530.25	Joback Calculated Property
Cp,gas	330.26	J/mol×K	565.98	Joback Calculated Property
Cp,gas	343.92	J/mol×K	601.72	Joback Calculated Property
Cp,gas	356.67	J/mol×K	637.45	Joback Calculated Property
Cp,gas	368.65	J/mol×K	673.18	Joback Calculated Property
Cp,gas	379.99	J/mol×K	708.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-.

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.
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