Chemical Properties of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, methyl ester, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]- (CAS 54850-32-7)

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/h8,13,17-18H,1,6-7,9-12H2,2-5H3

InChI Key

VFWGUFBDEBVPBM-UHFFFAOYSA-N

Formula

C21H30O2

SMILES

C=C(C)C1=CC2=CCC3C(C)(C(=O)OC)CCCC3(C)C2CC1

Molecular Weight¹

314.46

CAS

54850-32-7

Other Names

• Methyl 7,13,15-abietatrienoate
• Methyl 7,13,15-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°	115.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-315.57	kJ/mol	Joback Calculated Property
ΔfusH°	24.39	kJ/mol	Joback Calculated Property
ΔvapH°	70.80	kJ/mol	Joback Calculated Property
log10WS	-5.75		Crippen Calculated Property
logPoct/wat	5.215		Crippen Calculated Property
McVol	268.710	ml/mol	McGowan Calculated Property
Pc	1565.99	kPa	Joback Calculated Property
Inp	[2466.00; 2492.00]
Inp	2466.00		NIST
Inp	2492.00		NIST
Inp	2492.00		NIST
Inp	2466.00		NIST
Tboil	798.39	K	Joback Calculated Property
Tc	1033.52	K	Joback Calculated Property
Tfus	489.21	K	Joback Calculated Property
Vc	1.016	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[858.98; 1004.03]	J/mol×K	[798.39; 1033.52]
Cp,gas	858.98	J/mol×K	798.39	Joback Calculated Property
Cp,gas	882.95	J/mol×K	837.58	Joback Calculated Property
Cp,gas	906.59	J/mol×K	876.77	Joback Calculated Property
Cp,gas	930.20	J/mol×K	915.95	Joback Calculated Property
Cp,gas	954.10	J/mol×K	955.14	Joback Calculated Property
Cp,gas	978.61	J/mol×K	994.33	Joback Calculated Property
Cp,gas	1004.03	J/mol×K	1033.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethenyl)-, methyl ester, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-.

Sources

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

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