Chemical Properties of Dimethyl (Z)-2-n-hexyl-3-methylbutendioate

InChI

InChI=1S/C13H22O4/c1-5-6-7-8-9-11(13(15)17-4)10(2)12(14)16-3/h5-9H2,1-4H3/b11-10+

InChI Key

SBJHHFISYOOZLE-ZHACJKMWSA-N

Formula

C13H22O4

SMILES

CCCCCCC(C(=O)OC)=C(C)C(=O)OC

Molecular Weight¹

242.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6926		Relay (1.0) Calculated Property
ΔfH°gas	-806.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.75	kJ/mol	Joback Calculated Property
ΔvapH°	77.46	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-3.44		Relay (1.0) Calculated Property
logPoct/wat	2.619		Crippen Calculated Property
McVol	204.610	ml/mol	McGowan Calculated Property
Pc	1744.82	kPa	Joback Calculated Property
Inp	[1587.00; 1587.00]
Inp	1587.00		NIST
Inp	1587.00		NIST
Tboil	541.26	K	Relay (1.0) Calculated Property
Tc	726.48	K	Relay (1.0) Calculated Property
Tfus	272.43	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[300.24; 675.11]	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			2.83250e+01
Coefficient B			1.14908e+00
Coefficient C			-5.82600e-04
Coefficient D			8.03000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.24	J/mol×K	273.00	Calculated Property
Cp,gas	365.48	J/mol×K	353.78	Calculated Property
Cp,gas	424.24	J/mol×K	434.56	Calculated Property
Cp,gas	476.75	J/mol×K	515.33	Calculated Property
Cp,gas	523.29	J/mol×K	596.11	Calculated Property
Cp,gas	564.09	J/mol×K	676.89	Calculated Property
Cp,gas	599.42	J/mol×K	757.67	Calculated Property
Cp,gas	629.53	J/mol×K	838.44	Calculated Property
Cp,gas	654.68	J/mol×K	919.22	Calculated Property
Cp,gas	675.11	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dimethyl (Z)-2-n-hexyl-3-methylbutendioate.

Sources

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

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