Chemical Properties of 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, [1R-(1«alpha»,4a«beta»,4b«alpha»,7«beta»,10a«alpha»)]- (CAS 3730-56-1)

InChI

InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17+,19+,20+,21+/m1/s1

InChI Key

BGCXKCIPDDNDEV-DIZVHYTASA-N

Formula

C21H32O2

SMILES

C=CC1(C)C=C2CCC3C(C)(C(=O)OC)CCCC3(C)C2CC1

Molecular Weight¹

316.48

CAS

3730-56-1

Other Names

• Podocarp-8(14)-en-15-oic acid, 13«alpha»-methyl-13-vinyl-, methyl ester
• Methyl pimarate
• Methyl dextropimarate

• 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°	90.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-357.19	kJ/mol	Joback Calculated Property
ΔfusH°	19.64	kJ/mol	Joback Calculated Property
ΔvapH°	68.31	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	1548.78	kPa	Joback Calculated Property
Inp	[2198.00; 2243.00]
Inp	2239.00		NIST
Inp	2214.00		NIST
Inp	2243.00		NIST
Inp	2214.00		NIST
Inp	2231.00		NIST
Inp	2239.00		NIST
Inp	2243.00		NIST
Inp	2198.00		NIST
I	[2770.00; 2776.00]
I	2770.00		NIST
I	2770.00		NIST
I	2776.00		NIST
Tboil	789.94	K	Joback Calculated Property
Tc	1026.62	K	Joback Calculated Property
Tfus	509.55	K	Joback Calculated Property
Vc	1.026	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[884.46; 1051.97]	J/mol×K	[789.94; 1026.62]
Cp,gas	884.46	J/mol×K	789.94	Joback Calculated Property
Cp,gas	910.70	J/mol×K	829.39	Joback Calculated Property
Cp,gas	937.05	J/mol×K	868.83	Joback Calculated Property
Cp,gas	963.92	J/mol×K	908.28	Joback Calculated Property
Cp,gas	991.75	J/mol×K	947.73	Joback Calculated Property
Cp,gas	1020.95	J/mol×K	987.17	Joback Calculated Property
Cp,gas	1051.97	J/mol×K	1026.62	Joback Calculated Property

Similar Compounds

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

Sources

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

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