Chemical Properties of 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, methyl ester, (R)-(Z,E)- (CAS 7200-31-9)

InChI

InChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m0/s1

InChI Key

HHDYPZVHXGPCRG-XSMWWFTRSA-N

Formula

C16H22O4

SMILES

COC(=O)C=C(C)C=CC1(O)C(C)=CC(=O)CC1(C)C

Molecular Weight¹

278.34

CAS

7200-31-9

Other Names

• Methyl abscisate

• 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°	-231.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-572.88	kJ/mol	Joback Calculated Property
ΔfusH°	23.82	kJ/mol	Joback Calculated Property
ΔvapH°	80.06	kJ/mol	Joback Calculated Property
log10WS	-3.25		Crippen Calculated Property
logPoct/wat	2.338		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Pc	2086.93	kPa	Joback Calculated Property
Inp	[2030.00; 2112.00]
Inp	2049.00		NIST
Inp	2030.00		NIST
Inp	2112.00		NIST
Inp	2030.00		NIST
Inp	2049.00		NIST
Tboil	829.47	K	Joback Calculated Property
Tc	1049.82	K	Joback Calculated Property
Tfus	511.38	K	Joback Calculated Property
Vc	0.857	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[696.10; 807.99]	J/mol×K	[829.47; 1049.82]
Cp,gas	696.10	J/mol×K	829.47	Joback Calculated Property
Cp,gas	713.78	J/mol×K	866.20	Joback Calculated Property
Cp,gas	731.59	J/mol×K	902.92	Joback Calculated Property
Cp,gas	749.72	J/mol×K	939.65	Joback Calculated Property
Cp,gas	768.36	J/mol×K	976.37	Joback Calculated Property
Cp,gas	787.72	J/mol×K	1013.10	Joback Calculated Property
Cp,gas	807.99	J/mol×K	1049.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, methyl ester, (R)-(Z,E)-.

Sources

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

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