Chemical Properties of 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester (CAS 35044-59-8)

InChI

InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3

InChI Key

KYEZYLFPHRVFBF-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

CCOC(=O)C1=C(C)C=CCC1(C)C

Molecular Weight¹

194.27

CAS

35044-59-8

Other Names

• Ethyl safranate
• Ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate
• Ethyle safranate
• ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate

• 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).
• 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	-388.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.83	kJ/mol	Joback Calculated Property
logPoct/wat	2.852		Crippen Calculated Property
McVol	167.920	ml/mol	McGowan Calculated Property
Inp	[1434.00; 1434.00]
Inp	1434.00		NIST
Inp	1434.00		NIST
I	[1981.00; 1981.00]
I	1981.00		NIST
I	1981.00		NIST
Tboil	502.70	K	Relay (1.0) Calculated Property
Tfus	261.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[413.75; 499.70]	J/mol×K	[578.32; 791.31]
Cp,gas	413.75	J/mol×K	578.32	Joback Calculated Property
Cp,gas	429.91	J/mol×K	613.82	Joback Calculated Property
Cp,gas	445.22	J/mol×K	649.32	Joback Calculated Property
Cp,gas	459.76	J/mol×K	684.81	Joback Calculated Property
Cp,gas	473.63	J/mol×K	720.31	Joback Calculated Property
Cp,gas	486.91	J/mol×K	755.81	Joback Calculated Property
Cp,gas	499.70	J/mol×K	791.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, 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.