Chemical Properties of Methyl abietate (CAS 127-25-3)

InChI

InChI=1S/C21H32O2/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/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17?,18?,20?,21-/m0/s1

InChI Key

OVXRPXGVKBHGQO-QDDLRWIDSA-N

Formula

C21H32O2

SMILES

COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12

Molecular Weight¹

316.48

CAS

127-25-3

Other Names

• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-
• Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, methyl ester
• Abietic acid, methyl ester
• Methyl 7,13-abietadien-18-oate
• Wood rosin, methyl ester
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)-
• NSC 2141

• 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.
• I : 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°	33.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-436.49	kJ/mol	Joback Calculated Property
ΔfusH°	23.46	kJ/mol	Joback Calculated Property
ΔvapH°	71.00	kJ/mol	Joback Calculated Property
log10WS	-5.66		Crippen Calculated Property
logPoct/wat	5.295		Crippen Calculated Property
McVol	273.010	ml/mol	McGowan Calculated Property
Pc	1518.75	kPa	Joback Calculated Property
Inp	[2339.00; 2393.00]
Inp	2344.00		NIST
Inp	2356.00		NIST
Inp	2380.00		NIST
Inp	2339.00		NIST
Inp	2377.00		NIST
Inp	2393.00		NIST
Inp	2380.00		NIST
Inp	2380.00		NIST
I	[3016.00; 3016.00]
I	3016.00		NIST
I	3016.00		NIST
I	3016.00		NIST
Tboil	801.39	K	Joback Calculated Property
Tc	1033.26	K	Joback Calculated Property
Tfus	489.93	K	Joback Calculated Property
Vc	1.028	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[886.67; 1033.50]	J/mol×K	[801.39; 1033.26]
Cp,gas	886.67	J/mol×K	801.39	Joback Calculated Property
Cp,gas	911.14	J/mol×K	840.03	Joback Calculated Property
Cp,gas	935.22	J/mol×K	878.68	Joback Calculated Property
Cp,gas	959.20	J/mol×K	917.32	Joback Calculated Property
Cp,gas	983.38	J/mol×K	955.97	Joback Calculated Property
Cp,gas	1008.04	J/mol×K	994.61	Joback Calculated Property
Cp,gas	1033.50	J/mol×K	1033.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl abietate.

Sources

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

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