Chemical Properties of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]- (CAS 471-77-2)

InChI

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)

InChI Key

KGMSWPSAVZAMKR-UHFFFAOYSA-N

Formula

C20H30O2

SMILES

CC(C)=C1C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1

Molecular Weight¹

302.45

CAS

471-77-2

Other Names

• (1R,4aR,4bS,10aR)-1,4a-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
• Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-
• Neoabietic acid

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6218		Relay (... Calculated Property
ΔfG°	12.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-473.69	kJ/mol	Relay (... Calculated Property
ΔfusH°	25.47	kJ/mol	Joback Calculated Property
ΔvapH°	119.45	kJ/mol	Relay (... Calculated Property
IE	8.12	eV	Relay (... Calculated Property
log10WS	-4.55		Relay (... Calculated Property
logPoct/wat	5.350		Crippen Calculated Property
McVol	258.920	ml/mol	McGowan Calculated Property
Pc	1801.56	kPa	Joback Calculated Property
Inp	[2335.00; 2335.00]
Inp	2335.00		NIST
Inp	2335.00		NIST
Tboil	626.63	K	Relay (... Calculated Property
Tc	908.68	K	Relay (... Calculated Property
Tfus	420.95	K	Relay (... Calculated Property
Vc	0.882	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[868.76; 1011.90]	J/mol×K	[851.09; 1076.87]
Cp,gas	868.76	J/mol×K	851.09	Joback Calculated Property
Cp,gas	891.18	J/mol×K	888.72	Joback Calculated Property
Cp,gas	913.79	J/mol×K	926.35	Joback Calculated Property
Cp,gas	936.86	J/mol×K	963.98	Joback Calculated Property
Cp,gas	960.71	J/mol×K	1001.61	Joback Calculated Property
Cp,gas	985.62	J/mol×K	1039.24	Joback Calculated Property
Cp,gas	1011.90	J/mol×K	1076.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1«alpha»,4a«beta»,4b«alpha»,10a«alpha»)]-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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