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_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_boilr : Boiling point at reduced pressure (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°	61.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-369.84	kJ/mol	Joback Calculated Property
ΔfusH°	23.22	kJ/mol	Joback Calculated Property
ΔvapH°	72.27	kJ/mol	Joback Calculated Property
log10WS	-5.45		Crippen Calculated Property
logPoct/wat	4.993		Crippen Calculated Property
McVol	268.710	ml/mol	McGowan Calculated Property
Pc	1584.75	kPa	Joback 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
I	[3016.00; 3016.00]
I	3016.00		NIST
I	3016.00		NIST
Tboil	810.20	K	Joback Calculated Property
Tc	1044.45	K	Joback Calculated Property
Tfus	335.50 ± 0.50	K	NIST
Vc	1.014	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[856.31; 999.36]	J/mol×K	[810.20; 1044.45]
Cp,gas	856.31	J/mol×K	810.20	Joback Calculated Property
Cp,gas	879.62	J/mol×K	849.24	Joback Calculated Property
Cp,gas	902.74	J/mol×K	888.28	Joback Calculated Property
Cp,gas	925.96	J/mol×K	927.33	Joback Calculated Property
Cp,gas	949.61	J/mol×K	966.37	Joback Calculated Property
Cp,gas	973.97	J/mol×K	1005.41	Joback Calculated Property
Cp,gas	999.36	J/mol×K	1044.45	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl dehydroabietate.

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.