Chemical Properties of 15-Hydroxydehydroabietic acid, methyl ester (CAS 29461-23-2)

InChI

InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3

InChI Key

IGUDTNVZIOWVIV-UHFFFAOYSA-N

Formula

C21H30O3

SMILES

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

Molecular Weight¹

330.46

CAS

29461-23-2

Other Names

• Methyl 15-hydroxydehydroabietate

• 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°	25.00	kJ/mol	Joback Calculated Property
logPoct/wat	4.097		Crippen Calculated Property
McVol	274.580	ml/mol	McGowan Calculated Property
Inp	[2521.00; 2521.00]
Inp	2521.00		NIST
Inp	2521.00		NIST
Tfus	381.88	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[363.93; 990.73]	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			-2.20050e+02
Coefficient B			2.74590e+00
Coefficient C			-2.48072e-03
Coefficient D			9.45600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	363.93	J/mol×K	273.00	Calculated Property
Cp,gas	482.77	J/mol×K	353.78	Calculated Property
Cp,gas	582.34	J/mol×K	434.56	Calculated Property
Cp,gas	665.61	J/mol×K	515.33	Calculated Property
Cp,gas	735.60	J/mol×K	596.11	Calculated Property
Cp,gas	795.27	J/mol×K	676.89	Calculated Property
Cp,gas	847.63	J/mol×K	757.67	Calculated Property
Cp,gas	895.67	J/mol×K	838.44	Calculated Property
Cp,gas	942.37	J/mol×K	919.22	Calculated Property
Cp,gas	990.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 15-Hydroxydehydroabietic 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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