Chemical Properties of Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester (CAS 7774-65-4)

InChI

InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3

InChI Key

SMQUXKIIXFOJKI-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1

Molecular Weight¹

224.34

CAS

7774-65-4

Other Names

• «alpha»-Terpinyl ester of isobutanoic acid
• Terpinyl isobutyrate
• 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-methylpropanoate
• «alpha»-Terpinyl isobutyrate
• p-Menth-1-en-8-yl isobutyrate
• 1-methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate

• 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).
• 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	-499.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.12	kJ/mol	Joback Calculated Property
ΔvapH°	67.93	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.711		Crippen Calculated Property
McVol	200.400	ml/mol	McGowan Calculated Property
Inp	[1462.40; 1467.00]
Inp	1462.40		NIST
Inp	1467.00		NIST
Inp	1467.00		NIST
Inp	1462.40		NIST
I	[1748.00; 1751.00]
I	1751.00		NIST
I	1748.00		NIST
I	1751.00		NIST
I	1748.00		NIST
Tboil	516.11	K	Relay (1.0) Calculated Property
Tfus	241.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[534.47; 639.71]	J/mol×K	[598.16; 807.70]
Cp,gas	534.47	J/mol×K	598.16	Joback Calculated Property
Cp,gas	555.04	J/mol×K	633.08	Joback Calculated Property
Cp,gas	574.34	J/mol×K	668.01	Joback Calculated Property
Cp,gas	592.41	J/mol×K	702.93	Joback Calculated Property
Cp,gas	609.31	J/mol×K	737.85	Joback Calculated Property
Cp,gas	625.06	J/mol×K	772.77	Joback Calculated Property
Cp,gas	639.71	J/mol×K	807.70	Joback Calculated Property
η	[0.0001250; 0.0057611]	Pa×s	[297.95; 598.16]
η	0.0057611	Pa×s	297.95	Joback Calculated Property
η	0.0019227	Pa×s	347.99	Joback Calculated Property
η	0.0008456	Pa×s	398.02	Joback Calculated Property
η	0.0004467	Pa×s	448.06	Joback Calculated Property
η	0.0002683	Pa×s	498.09	Joback Calculated Property
η	0.0001769	Pa×s	548.12	Joback Calculated Property
η	0.0001250	Pa×s	598.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester.

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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