Chemical Properties of methyl 3,3-dimethylcyclohexanecarboxylate

InChI

InChI=1S/C10H18O2/c1-10(2)6-4-5-8(7-10)9(11)12-3/h8H,4-7H2,1-3H3

InChI Key

BSBYCHDVFUBBOV-UHFFFAOYSA-N

Formula

C10H18O2

SMILES

COC(=O)C1CCCC(C)(C)C1

Molecular Weight¹

170.25

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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	-511.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.63	kJ/mol	Joback Calculated Property
ΔvapH°	59.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	148.340	ml/mol	McGowan Calculated Property
Inp	[1230.00; 1230.00]
Inp	1230.00		NIST
Inp	1230.00		NIST
Tboil	467.06	K	Relay (1.0) Calculated Property
Tfus	256.93	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	[194.18; 542.41]	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			-9.04500e+01
Coefficient B			1.28656e+00
Coefficient C			-9.83800e-04
Coefficient D			3.30100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.18	J/mol×K	273.00	Calculated Property
Cp,gas	256.19	J/mol×K	353.78	Calculated Property
Cp,gas	309.94	J/mol×K	434.56	Calculated Property
Cp,gas	356.47	J/mol×K	515.33	Calculated Property
Cp,gas	396.82	J/mol×K	596.11	Calculated Property
Cp,gas	432.03	J/mol×K	676.89	Calculated Property
Cp,gas	463.15	J/mol×K	757.67	Calculated Property
Cp,gas	491.23	J/mol×K	838.44	Calculated Property
Cp,gas	517.30	J/mol×K	919.22	Calculated Property
Cp,gas	542.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to methyl 3,3-dimethylcyclohexanecarboxylate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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