Chemical Properties of Methyl dihydromalvalate

InChI

InChI=1S/C19H36O2/c1-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21-2/h17-18H,3-16H2,1-2H3

InChI Key

LYLDBNFUPQGLCE-UHFFFAOYSA-N

Formula

C19H36O2

SMILES

CCCCCCCCC1CC1CCCCCCC(=O)OC

Molecular Weight¹

296.49

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.8411		Relay (1.0) Calculated Property
ΔfH°gas	-653.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.54	kJ/mol	Joback Calculated Property
ΔvapH°	102.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-6.74		Relay (1.0) Calculated Property
logPoct/wat	5.887		Crippen Calculated Property
McVol	275.150	ml/mol	McGowan Calculated Property
Pc	1156.93	kPa	Joback Calculated Property
Inp	[2045.00; 2045.00]
Inp	2045.00		NIST
Inp	2045.00		NIST
Tboil	588.62	K	Relay (1.0) Calculated Property
Tc	792.58	K	Relay (1.0) Calculated Property
Tfus	284.13	K	Relay (1.0) Calculated Property
Vc	1.038	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[403.70; 994.06]	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			-3.32770e+01
Coefficient B			1.87844e+00
Coefficient C			-1.08000e-03
Coefficient D			2.28900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	403.70	J/mol×K	273.00	Calculated Property
Cp,gas	506.24	J/mol×K	353.78	Calculated Property
Cp,gas	597.85	J/mol×K	434.56	Calculated Property
Cp,gas	679.26	J/mol×K	515.33	Calculated Property
Cp,gas	751.19	J/mol×K	596.11	Calculated Property
Cp,gas	814.38	J/mol×K	676.89	Calculated Property
Cp,gas	869.53	J/mol×K	757.67	Calculated Property
Cp,gas	917.38	J/mol×K	838.44	Calculated Property
Cp,gas	958.65	J/mol×K	919.22	Calculated Property
Cp,gas	994.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024729; 0.0003511]	Pa×s	[359.92; 607.10]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.07970e+01
Coefficient B			1.72567e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			359.92
Temperature range, max.			607.10
η	0.0024729	Pa×s	359.92	Calculated Property
η	0.0017603	Pa×s	387.38	Calculated Property
η	0.0013107	Pa×s	414.85	Calculated Property
η	0.0010123	Pa×s	442.31	Calculated Property
η	0.0008059	Pa×s	469.78	Calculated Property
η	0.0006579	Pa×s	497.24	Calculated Property
η	0.0005486	Pa×s	524.70	Calculated Property
η	0.0004658	Pa×s	552.17	Calculated Property
η	0.0004017	Pa×s	579.63	Calculated Property
η	0.0003511	Pa×s	607.10	Calculated Property

Similar Compounds

Find more compounds similar to Methyl dihydromalvalate.

Sources

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

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