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 : 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
I	[1704.00; 1737.00]
I	1704.00		NIST
I	1704.00		NIST
I	1720.00		NIST
I	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[450.18; 559.61]	J/mol×K	[544.03; 752.86]
Cp,gas	450.18	J/mol×K	544.03	Joback Calculated Property
Cp,gas	471.40	J/mol×K	578.83	Joback Calculated Property
Cp,gas	491.38	J/mol×K	613.64	Joback Calculated Property
Cp,gas	510.16	J/mol×K	648.44	Joback Calculated Property
Cp,gas	527.77	J/mol×K	683.25	Joback Calculated Property
Cp,gas	544.24	J/mol×K	718.05	Joback Calculated Property
Cp,gas	559.61	J/mol×K	752.86	Joback Calculated Property
η	[0.0001920; 0.0067264]	Pa×s	[272.89; 544.03]
η	0.0067264	Pa×s	272.89	Joback Calculated Property
η	0.0024407	Pa×s	318.08	Joback Calculated Property
η	0.0011397	Pa×s	363.27	Joback Calculated Property
η	0.0006299	Pa×s	408.46	Joback Calculated Property
η	0.0003917	Pa×s	453.65	Joback Calculated Property
η	0.0002655	Pa×s	498.84	Joback Calculated Property
η	0.0001920	Pa×s	544.03	Joback 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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