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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-61.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-507.54	kJ/mol	Joback Calculated Property
ΔfusH°	22.73	kJ/mol	Joback Calculated Property
ΔvapH°	76.51	kJ/mol	Joback Calculated Property
log10WS	-5.31		Crippen Calculated Property
logPoct/wat	4.634		Crippen Calculated Property
McVol	270.280	ml/mol	McGowan Calculated Property
Pc	1629.85	kPa	Joback Calculated Property
Inp	[2507.00; 2507.00]
Inp	2507.00		NIST
Inp	2507.00		NIST
Tboil	878.02	K	Joback Calculated Property
Tc	1121.58	K	Joback Calculated Property
Tfus	575.67	K	Joback Calculated Property
Vc	1.022	m3/kmol	Joback Calculated Property

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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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