Chemical Properties of (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid (CAS 74642-79-8)

InChI

InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+

InChI Key

NZSCHTYUGUVLHG-WEVVVXLNSA-N

Formula

C15H22O2

SMILES

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

Molecular Weight¹

234.33

CAS

74642-79-8

• 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	0.6626		Relay (1.0) Calculated Property
ΔfG°	61.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-344.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.34	kJ/mol	Joback Calculated Property
ΔvapH°	97.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-3.76		Relay (1.0) Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	192.770	ml/mol	McGowan Calculated Property
Pc	2306.95	kPa	Joback Calculated Property
Inp	[1847.40; 1847.40]
Inp	1847.40		NIST
Inp	1847.40		NIST
Tboil	561.87	K	Relay (1.0) Calculated Property
Tc	860.13	K	Relay (1.0) Calculated Property
Tfus	477.68	K	Relay (1.0) Calculated Property
Vc	0.671	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.97; 677.34]	J/mol×K	[695.51; 895.67]
Cp,gas	586.97	J/mol×K	695.51	Joback Calculated Property
Cp,gas	602.10	J/mol×K	728.87	Joback Calculated Property
Cp,gas	616.87	J/mol×K	762.23	Joback Calculated Property
Cp,gas	631.53	J/mol×K	795.59	Joback Calculated Property
Cp,gas	646.33	J/mol×K	828.95	Joback Calculated Property
Cp,gas	661.52	J/mol×K	862.31	Joback Calculated Property
Cp,gas	677.34	J/mol×K	895.67	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-enoic acid.

Sources

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

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