Chemical Properties of 2E-hexenyl-d3 butanoate-d3

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+/i1D3,2D3

InChI Key

PCGACKLJNBBQGM-YEQHJJEESA-N

Formula

C10H18O2

SMILES

[2H]C([2H])([2H])CC/C=C/COC(=O)CCC([2H])([2H])[2H]

Molecular Weight¹

176.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.23	kJ/mol	Joback Calculated Property
logPoct/wat	2.686		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Ip	[1469.00; 1469.00]
Ip	1469.00		NIST
Ip	1469.00		NIST
Tboil	457.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[219.95; 512.76]	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			5.02500e+00
Coefficient B			9.19040e-01
Coefficient C			-5.09400e-04
Coefficient D			9.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.95	J/mol×K	273.00	Calculated Property
Cp,gas	270.75	J/mol×K	353.78	Calculated Property
Cp,gas	316.25	J/mol×K	434.56	Calculated Property
Cp,gas	356.78	J/mol×K	515.33	Calculated Property
Cp,gas	392.64	J/mol×K	596.11	Calculated Property
Cp,gas	424.14	J/mol×K	676.89	Calculated Property
Cp,gas	451.59	J/mol×K	757.67	Calculated Property
Cp,gas	475.31	J/mol×K	838.44	Calculated Property
Cp,gas	495.60	J/mol×K	919.22	Calculated Property
Cp,gas	512.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0057242; 0.0002137]	Pa×s	[239.71; 467.37]	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			-1.19129e+01
Coefficient B			1.61800e+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.			239.71
Temperature range, max.			467.37
η	0.0057242	Pa×s	239.71	Calculated Property
η	0.0030054	Pa×s	265.01	Calculated Property
η	0.0017655	Pa×s	290.30	Calculated Property
η	0.0011294	Pa×s	315.60	Calculated Property
η	0.0007720	Pa×s	340.89	Calculated Property
η	0.0005562	Pa×s	366.19	Calculated Property
η	0.0004181	Pa×s	391.48	Calculated Property
η	0.0003253	Pa×s	416.78	Calculated Property
η	0.0002605	Pa×s	442.07	Calculated Property
η	0.0002137	Pa×s	467.37	Calculated Property

Similar Compounds

Find more compounds similar to 2E-hexenyl-d3 butanoate-d3.

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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