Chemical Properties of Abieta-7,13-dien-3-one (CAS 29461-25-4)

InChI

InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m1/s1

InChI Key

BOPYLVIBVAFZAH-HLIPFELVSA-N

Formula

C20H30O

SMILES

CC(C)C1=CC2=CCC3C(C)(C)C(=O)CCC3(C)C2CC1

Molecular Weight¹

286.45

CAS

29461-25-4

Other Names

• Abieta-7,13-diene-3-one
• (4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one

• 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°	136.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-308.75	kJ/mol	Joback Calculated Property
ΔfusH°	17.59	kJ/mol	Joback Calculated Property
ΔvapH°	63.87	kJ/mol	Joback Calculated Property
log10WS	-5.66		Crippen Calculated Property
logPoct/wat	5.321		Crippen Calculated Property
McVol	253.050	ml/mol	McGowan Calculated Property
Pc	1624.60	kPa	Joback Calculated Property
Inp	[2297.00; 2335.50]
Inp	2297.00		NIST
Inp	2302.00		NIST
Inp	2302.00		NIST
Inp	2302.00		NIST
Inp	2297.00		NIST
Inp	2315.00		NIST
Inp	2303.00		NIST
Inp	2302.00		NIST
Inp	Outlier 2335.50		NIST
Inp	2313.00		NIST
Inp	2313.00		NIST
Tboil	770.04	K	Joback Calculated Property
Tc	1013.89	K	Joback Calculated Property
Tfus	474.72	K	Joback Calculated Property
Vc	0.955	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[810.44; 960.39]	J/mol×K	[770.04; 1013.89]
Cp,gas	810.44	J/mol×K	770.04	Joback Calculated Property
Cp,gas	835.91	J/mol×K	810.68	Joback Calculated Property
Cp,gas	860.76	J/mol×K	851.32	Joback Calculated Property
Cp,gas	885.32	J/mol×K	891.96	Joback Calculated Property
Cp,gas	909.90	J/mol×K	932.60	Joback Calculated Property
Cp,gas	934.82	J/mol×K	973.24	Joback Calculated Property
Cp,gas	960.39	J/mol×K	1013.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Abieta-7,13-dien-3-one.

Sources

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

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