Chemical Properties of (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enal (CAS 19903-70-9)

InChI

InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+

InChI Key

SHEUEEZGXLCROM-BJMVGYQFSA-N

Formula

C15H22O

SMILES

CC(C=O)=CCCC1(C)C2CC3C(C2)C31C

Molecular Weight¹

218.33

CAS

19903-70-9

• 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.
• I : 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	0.4374		Relay (1.0) Calculated Property
ΔfG°	227.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-49.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.94	kJ/mol	Joback Calculated Property
ΔvapH°	74.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Pc	2137.41	kPa	Joback Calculated Property
Inp	[1679.30; 1679.30]
Inp	1679.30		NIST
Inp	1679.30		NIST
I	[2196.00; 2196.00]
I	2196.00		NIST
I	2196.00		NIST
Tboil	541.20	K	Relay (1.0) Calculated Property
Tc	837.15	K	Relay (1.0) Calculated Property
Tfus	384.41	K	Relay (1.0) Calculated Property
Vc	0.656	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.42; 620.53]	J/mol×K	[598.12; 806.92]
Cp,gas	524.42	J/mol×K	598.12	Joback Calculated Property
Cp,gas	542.34	J/mol×K	632.92	Joback Calculated Property
Cp,gas	559.12	J/mol×K	667.72	Joback Calculated Property
Cp,gas	575.05	J/mol×K	702.52	Joback Calculated Property
Cp,gas	590.41	J/mol×K	737.32	Joback Calculated Property
Cp,gas	605.48	J/mol×K	772.12	Joback Calculated Property
Cp,gas	620.53	J/mol×K	806.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enal.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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