Chemical Properties of Methyl cyclohexanecarboxylate, 4-(1,1-dimethylethyl), # 2

InChI

InChI=1S/C12H22O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h9-10H,5-8H2,1-4H3

InChI Key

BWJSSYBIZVGKBG-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

COC(=O)C1CCC(C(C)(C)C)CC1

Molecular Weight¹

198.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-510.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.70	kJ/mol	Joback Calculated Property
ΔvapH°	66.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
logPoct/wat	3.012		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Inp	[1382.00; 1397.00]
Inp	1382.00		NIST
Inp	1389.00		NIST
Inp	1397.00		NIST
Ip	[1704.00; 1737.00]
Ip	1704.00		NIST
Ip	1704.00		NIST
Ip	1720.00		NIST
Ip	1737.00		NIST
Tboil	507.60	K	Relay (1.0) Calculated Property
Tfus	320.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[239.07; 639.73]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-6.67500e+01
Coefficient B			1.31048e+00
Coefficient C			-7.31800e-04
Coefficient D			1.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.07	J/mol×K	273.00	Calculated Property
Cp,gas	310.94	J/mol×K	353.78	Calculated Property
Cp,gas	375.02	J/mol×K	434.56	Calculated Property
Cp,gas	431.73	J/mol×K	515.33	Calculated Property
Cp,gas	481.47	J/mol×K	596.11	Calculated Property
Cp,gas	524.64	J/mol×K	676.89	Calculated Property
Cp,gas	561.65	J/mol×K	757.67	Calculated Property
Cp,gas	592.89	J/mol×K	838.44	Calculated Property
Cp,gas	618.79	J/mol×K	919.22	Calculated Property
Cp,gas	639.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067264; 0.0002155]	Pa×s	[272.89; 527.00]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.21372e+01
Coefficient B			1.94720e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			272.89
Temperature range, max.			527.00
η	0.0067264	Pa×s	272.89	Calculated Property
η	0.0034452	Pa×s	301.12	Calculated Property
η	0.0019791	Pa×s	329.36	Calculated Property
η	0.0012409	Pa×s	357.59	Calculated Property
η	0.0008331	Pa×s	385.83	Calculated Property
η	0.0005905	Pa×s	414.06	Calculated Property
η	0.0004374	Pa×s	442.30	Calculated Property
η	0.0003358	Pa×s	470.53	Calculated Property
η	0.0002657	Pa×s	498.77	Calculated Property
η	0.0002155	Pa×s	527.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl cyclohexanecarboxylate, 4-(1,1-dimethylethyl), # 2.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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