Chemical Properties of 7-Oxodehydroabietic acid, methyl ester (CAS 110936-78-2)

InChI

InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3

InChI Key

URPBIQPJABGDJD-UHFFFAOYSA-N

Formula

C21H28O3

SMILES

COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12

Molecular Weight¹

328.45

CAS

110936-78-2

Other Names

• Methyl 7-oxo-8,11,13-Abietatrien-18-oate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.73	kJ/mol	Joback Calculated Property
logPoct/wat	4.634		Crippen Calculated Property
McVol	270.280	ml/mol	McGowan Calculated Property
Inp	[2507.00; 2507.00]
Inp	2507.00		NIST
Inp	2507.00		NIST
Tfus	358.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[896.94; 1048.92]	J/mol×K	[878.02; 1121.58]
Cp,gas	896.94	J/mol×K	878.02	Joback Calculated Property
Cp,gas	920.89	J/mol×K	918.61	Joback Calculated Property
Cp,gas	944.99	J/mol×K	959.21	Joback Calculated Property
Cp,gas	969.55	J/mol×K	999.80	Joback Calculated Property
Cp,gas	994.86	J/mol×K	1040.40	Joback Calculated Property
Cp,gas	1021.21	J/mol×K	1080.99	Joback Calculated Property
Cp,gas	1048.92	J/mol×K	1121.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to 7-Oxodehydroabietic acid, methyl 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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