Chemical Properties of Methyl dehydroabietate (CAS 1235-74-1)

InChI

InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3

InChI Key

PGZCJOPTDHWYES-UHFFFAOYSA-N

Formula

C21H30O2

SMILES

COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12

Molecular Weight¹

314.46

CAS

1235-74-1

Other Names

• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1«alpha»,4a«beta»,10a«alpha»)]-
• Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, methyl ester
• Methyl 8,11,13-abietatrien-18-oate
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-
• Dehydroabietic acid methyl ester
• Phenanthrene-1-carboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-, methyl ester, , [1R-(1«alpha»,4a«beta»,10a«alpha»)]-
• Methyl abieta-8,11,13-trien-18-oate
• NSC 146198
• NSC 81596

• 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.
• I : Polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.80	kJ/mol	Joback Calculated Property
logPoct/wat	4.993		Crippen Calculated Property
McVol	268.710	ml/mol	McGowan Calculated Property
Inp	[388.30; 2361.00]
Inp	2293.00		NIST
Inp	2304.00		NIST
Inp	2359.60		NIST
Inp	2324.00		NIST
Inp	2293.00		NIST
Inp	2293.00		NIST
Inp	2354.50		NIST
Inp	2338.00		NIST
Inp	2333.00		NIST
Inp	2336.00		NIST
Inp	2335.00		NIST
Inp	2361.00		NIST
Inp	2335.00		NIST
Inp	Outlier 388.30		NIST
Inp	Outlier 388.30		NIST
Inp	Outlier 388.30		NIST
Inp	2293.00		NIST
I	[3016.00; 3016.00]
I	3016.00		NIST
I	3016.00		NIST
I	3016.00		NIST
Tfus	335.50 ± 0.50	K	NIST

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	[848.20; 986.84]	J/mol×K	[792.33; 1025.06]
Cp,gas	848.20	J/mol×K	792.33	Joback Calculated Property
Cp,gas	871.27	J/mol×K	831.12	Joback Calculated Property
Cp,gas	893.95	J/mol×K	869.91	Joback Calculated Property
Cp,gas	916.55	J/mol×K	908.70	Joback Calculated Property
Cp,gas	939.36	J/mol×K	947.48	Joback Calculated Property
Cp,gas	962.69	J/mol×K	986.27	Joback Calculated Property
Cp,gas	986.84	J/mol×K	1025.06	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl dehydroabietate.

Sources

• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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