Chemical Properties of Gibbane-1,10-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl ester, (1«alpha»,4a«alpha»,4b«beta»,10«beta»)- (CAS 13744-19-9)

InChI

InChI=1S/C21H28O4/c1-12-9-21-10-13(12)5-6-14(21)20-8-4-7-19(2,18(23)25-11-20)16(20)15(21)17(22)24-3/h13-16H,1,4-11H2,2-3H3

InChI Key

SDNANUVFTHNCBP-UHFFFAOYSA-N

Formula

C21H28O4

SMILES

C=C1CC23CC1CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)OC

Molecular Weight¹

344.44

CAS

13744-19-9

Other Names

• 4a«alpha»,4b«beta»-Gibbane-1«alpha»,10«beta»-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, methyl ester
• Gibberellin A15, methyl ester
• GA15, Me
• GA15 methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.55	kJ/mol	Joback Calculated Property
logPoct/wat	3.501		Crippen Calculated Property
McVol	263.030	ml/mol	McGowan Calculated Property
Inp	[2593.00; 2664.00]
Inp	2650.00		NIST
Inp	2650.00		NIST
Inp	2650.00		NIST
Inp	2653.00		NIST
Inp	2659.00		NIST
Inp	2664.00		NIST
Inp	2608.00		NIST
Inp	2608.00		NIST
Inp	2605.00		NIST
Inp	2622.00		NIST
Inp	2624.00		NIST
Inp	2628.00		NIST
Inp	2601.00		NIST
Inp	2601.00		NIST
Inp	2593.00		NIST
Inp	2595.00		NIST
Inp	2626.00		NIST
Inp	2602.00		NIST
Inp	2653.00		NIST
Inp	2652.00		NIST
Inp	2650.00		NIST
Inp	2664.00		NIST
Inp	2626.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.79; 1022.82]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.37520e+02
Coefficient B			3.33934e+00
Coefficient C			-3.37860e-03
Coefficient D			1.39960e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	350.79	J/mol×K	273.00	Calculated Property
Cp,gas	482.98	J/mol×K	353.78	Calculated Property
Cp,gas	590.45	J/mol×K	434.56	Calculated Property
Cp,gas	677.65	J/mol×K	515.33	Calculated Property
Cp,gas	748.99	J/mol×K	596.11	Calculated Property
Cp,gas	808.91	J/mol×K	676.89	Calculated Property
Cp,gas	861.82	J/mol×K	757.67	Calculated Property
Cp,gas	912.16	J/mol×K	838.44	Calculated Property
Cp,gas	964.35	J/mol×K	919.22	Calculated Property
Cp,gas	1022.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Gibbane-1,10-dicarboxylic acid, 4a-(hydroxymethyl)-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl ester, (1«alpha»,4a«alpha»,4b«beta»,10«beta»)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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