Chemical Properties of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester (CAS 49815-58-9)

InChI

InChI=1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-7H2,1-4H3

InChI Key

NNSDFWCDDSJPFI-UHFFFAOYSA-N

Formula

C11H18O2

SMILES

COC(=O)C1=C(C)CCCC1(C)C

Molecular Weight¹

182.26

CAS

49815-58-9

Other Names

• Methyl-«beta»-Cyclogeranate
• cgm

• 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	0.4006		Relay (1.0) Calculated Property
ΔfG°	-162.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-420.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.01	kJ/mol	Joback Calculated Property
ΔvapH°	63.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.686		Crippen Calculated Property
McVol	158.130	ml/mol	McGowan Calculated Property
Pc	2571.50	kPa	Joback Calculated Property
Inp	[1224.00; 1224.00]
Inp	1224.00		NIST
Inp	1224.00		NIST
I	1570.00		NIST
Tboil	483.86	K	Relay (1.0) Calculated Property
Tc	699.92	K	Relay (1.0) Calculated Property
Tfus	267.56	K	Relay (1.0) Calculated Property
Vc	0.544	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[384.81; 472.85]	J/mol×K	[556.28; 770.86]
Cp,gas	384.81	J/mol×K	556.28	Joback Calculated Property
Cp,gas	401.41	J/mol×K	592.04	Joback Calculated Property
Cp,gas	417.13	J/mol×K	627.81	Joback Calculated Property
Cp,gas	432.04	J/mol×K	663.57	Joback Calculated Property
Cp,gas	446.24	J/mol×K	699.33	Joback Calculated Property
Cp,gas	459.81	J/mol×K	735.10	Joback Calculated Property
Cp,gas	472.85	J/mol×K	770.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester.

Sources

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

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