Chemical Properties of hexyl-d3 hexanoate

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3/i1D3

InChI Key

NCDCLPBOMHPFCV-FIBGUPNXSA-N

Formula

C12H24O2

SMILES

[2H]C([2H])([2H])CCCCCOC(=O)CCCCC

Molecular Weight¹

203.34

• 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 : 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	0.7374		Relay (1.0) Calculated Property
ΔfH°gas	-822.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.62	kJ/mol	Joback Calculated Property
ΔvapH°	65.05	kJ/mol	Relay (1.0) Calculated Property
IE	10.07	eV	Relay (1.0) Calculated Property
log10WS	-4.24		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1851.52	kPa	Joback Calculated Property
I	[1605.00; 1605.00]
I	1605.00		NIST
I	1605.00		NIST
Tboil	496.47	K	Relay (1.0) Calculated Property
Tc	804.36	K	Relay (1.0) Calculated Property
Tfus	252.83	K	Relay (1.0) Calculated Property
Vc	0.790	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.17; 549.22]	J/mol×K	[550.25; 720.05]
Cp,gas	464.17	J/mol×K	550.25	Joback Calculated Property
Cp,gas	479.84	J/mol×K	578.55	Joback Calculated Property
Cp,gas	494.90	J/mol×K	606.85	Joback Calculated Property
Cp,gas	509.36	J/mol×K	635.15	Joback Calculated Property
Cp,gas	523.23	J/mol×K	663.45	Joback Calculated Property
Cp,gas	536.51	J/mol×K	691.75	Joback Calculated Property
Cp,gas	549.22	J/mol×K	720.05	Joback Calculated Property
η	[0.0001906; 0.0031332]	Pa×s	[297.16; 550.25]
η	0.0031332	Pa×s	297.16	Joback Calculated Property
η	0.0014703	Pa×s	339.34	Joback Calculated Property
η	0.0008156	Pa×s	381.52	Joback Calculated Property
η	0.0005088	Pa×s	423.70	Joback Calculated Property
η	0.0003457	Pa×s	465.89	Joback Calculated Property
η	0.0002504	Pa×s	508.07	Joback Calculated Property
η	0.0001906	Pa×s	550.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to hexyl-d3 hexanoate.

Sources

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

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