Chemical Properties of Methyl-2«beta»-[2'(m-isopropylphenyl)ethyl]-1«beta»,3«alpha»-dimethylcyclohexanecarboxylate

InChI

InChI=1S/C21H32O2/c1-15(2)18-9-6-10-19(12-18)17(4)14-23-20(22)21(5)11-7-8-16(3)13-21/h6,9-10,12,15-17H,7-8,11,13-14H2,1-5H3/t16-,17+,21+/m0/s1

InChI Key

WXKLQRUTMXPCIA-CSODHUTKSA-N

Formula

C21H32O2

SMILES

CC1CCCC(C)(C(=O)OCC(C)c2cccc(C(C)C)c2)C1

Molecular Weight¹

316.48

• 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).
• 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
ΔfG°	1.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-457.85	kJ/mol	Joback Calculated Property
ΔfusH°	26.15	kJ/mol	Joback Calculated Property
ΔvapH°	72.63	kJ/mol	Joback Calculated Property
log10WS	-5.88		Crippen Calculated Property
logPoct/wat	5.673		Crippen Calculated Property
McVol	279.570	ml/mol	McGowan Calculated Property
Pc	1435.89	kPa	Joback Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	802.07	K	Joback Calculated Property
Tc	1026.22	K	Joback Calculated Property
Tfus	434.57	K	Joback Calculated Property
Vc	1.046	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[881.25; 1001.71]	J/mol×K	[802.07; 1026.22]
Cp,gas	881.25	J/mol×K	802.07	Joback Calculated Property
Cp,gas	903.47	J/mol×K	839.43	Joback Calculated Property
Cp,gas	924.64	J/mol×K	876.79	Joback Calculated Property
Cp,gas	944.91	J/mol×K	914.15	Joback Calculated Property
Cp,gas	964.41	J/mol×K	951.51	Joback Calculated Property
Cp,gas	983.30	J/mol×K	988.86	Joback Calculated Property
Cp,gas	1001.71	J/mol×K	1026.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl-2«beta»-[2'(m-isopropylphenyl)ethyl]-1«beta»,3«alpha»-dimethylcyclohexanecarboxylate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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