Chemical Properties of Methyl palustrate (CAS 3310-94-9)

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/h13-14,18H,6-12H2,1-5H3/t18?,20?,21-/m0/s1

InChI Key

MEQSJWRGVQAVJY-MNLRITNHSA-N

Formula

C21H32O2

SMILES

COC(=O)C1(C)CCCC2(C)C3=C(C=C(C(C)C)CC3)CCC12

Molecular Weight¹

316.48

CAS

3310-94-9

Other Names

• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1«alpha»,4a«beta»,10a«alpha»)]-
• Podocarpa-8,13-dien-15-oic acid, 13-isopropyl-, methyl ester
• Palastric acid, methyl ester

• 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°	31.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-427.62	kJ/mol	Joback Calculated Property
ΔfusH°	22.00	kJ/mol	Joback Calculated Property
ΔvapH°	71.97	kJ/mol	Joback Calculated Property
log10WS	-5.90		Crippen Calculated Property
logPoct/wat	5.439		Crippen Calculated Property
McVol	273.010	ml/mol	McGowan Calculated Property
Pc	1540.29	kPa	Joback Calculated Property
Inp	[2271.00; 2284.00]
Inp	2271.00		NIST
Inp	2284.00		NIST
Inp	2271.00		NIST
I	[2875.00; 2876.00]
I	2875.00		NIST
I	2876.00		NIST
I	2875.00		NIST
Tboil	811.04	K	Joback Calculated Property
Tc	1043.59	K	Joback Calculated Property
Tfus	506.69	K	Joback Calculated Property
Vc	1.028	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[883.85; 1030.82]	J/mol×K	[811.04; 1043.59]
Cp,gas	883.85	J/mol×K	811.04	Joback Calculated Property
Cp,gas	908.00	J/mol×K	849.80	Joback Calculated Property
Cp,gas	931.89	J/mol×K	888.56	Joback Calculated Property
Cp,gas	955.82	J/mol×K	927.31	Joback Calculated Property
Cp,gas	980.09	J/mol×K	966.07	Joback Calculated Property
Cp,gas	1004.99	J/mol×K	1004.83	Joback Calculated Property
Cp,gas	1030.82	J/mol×K	1043.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl palustrate.

Sources

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

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