Chemical Properties of 3E-hexenyl-d3 hexanoate

InChI

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+/i1D3

InChI Key

RGACQXBDYBCJCY-PKJLGKQPSA-N

Formula

C12H22O2

SMILES

[2H]C([2H])([2H])C/C=C/CCOC(=O)CCCCC

Molecular Weight¹

201.32

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-734.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.41	kJ/mol	Joback Calculated Property
ΔvapH°	67.08	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.24		Relay (1.0) Calculated Property
logPoct/wat	3.466		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	1869.17	kPa	Joback Calculated Property
I	[1646.00; 1646.00]
I	1646.00		NIST
I	1646.00		NIST
Tboil	487.36	K	Relay (1.0) Calculated Property
Tc	807.23	K	Relay (1.0) Calculated Property
Tfus	236.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[439.12; 522.79]	J/mol×K	[536.54; 710.41]
Cp,gas	439.12	J/mol×K	536.54	Joback Calculated Property
Cp,gas	454.73	J/mol×K	565.52	Joback Calculated Property
Cp,gas	469.65	J/mol×K	594.50	Joback Calculated Property
Cp,gas	483.90	J/mol×K	623.48	Joback Calculated Property
Cp,gas	497.50	J/mol×K	652.45	Joback Calculated Property
Cp,gas	510.45	J/mol×K	681.43	Joback Calculated Property
Cp,gas	522.79	J/mol×K	710.41	Joback Calculated Property
η	[0.0001490; 0.0050402]	Pa×s	[262.25; 536.54]
η	0.0050402	Pa×s	262.25	Joback Calculated Property
η	0.0018131	Pa×s	307.96	Joback Calculated Property
η	0.0008495	Pa×s	353.68	Joback Calculated Property
η	0.0004735	Pa×s	399.39	Joback Calculated Property
η	0.0002975	Pa×s	445.11	Joback Calculated Property
η	0.0002039	Pa×s	490.82	Joback Calculated Property
η	0.0001490	Pa×s	536.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3E-hexenyl-d3 hexanoate.

Sources

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

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