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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3264		Relay (1.0) Calculated Property
ΔfG°	50.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-95.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.72	kJ/mol	Joback Calculated Property
ΔvapH°	56.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	NIST
log10WS	-2.63		Relay (1.0) Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Pc	3135.00	kPa	Joback Calculated Property
Inp	[1167.00; 1168.00]
Inp	1167.00		NIST
Inp	1168.00		NIST
Tboil	493.05	K	Relay (1.0) Calculated Property
Tc	754.35	K	Relay (1.0) Calculated Property
Tfus	296.37	K	Relay (1.0) Calculated Property
Vc	0.416	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.50; 379.90]	J/mol×K	[494.32; 708.63]
Cp,gas	299.50	J/mol×K	494.32	Joback Calculated Property
Cp,gas	315.43	J/mol×K	530.04	Joback Calculated Property
Cp,gas	330.16	J/mol×K	565.76	Joback Calculated Property
Cp,gas	343.83	J/mol×K	601.47	Joback Calculated Property
Cp,gas	356.59	J/mol×K	637.19	Joback Calculated Property
Cp,gas	368.56	J/mol×K	672.91	Joback Calculated Property
Cp,gas	379.90	J/mol×K	708.63	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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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