Chemical Properties of 2E-hexenol-d3

InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+/i1D3

InChI Key

ZCHHRLHTBGRGOT-TYYDCBDZSA-N

Formula

C6H9D3O

SMILES

CCCC=CCO

Molecular Weight¹

103.18

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	0.5578		Relay (1.0) Calculated Property
ΔfG°	-56.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.59	kJ/mol	Joback Calculated Property
ΔvapH°	62.83	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
logPoct/wat	1.335		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
I	[1409.00; 1409.00]
I	1409.00		NIST
I	1409.00		NIST
Tboil	427.72	K	Relay (1.0) Calculated Property
Tc	609.55	K	Relay (1.0) Calculated Property
Tfus	203.75	K	Relay (1.0) Calculated Property
Vc	0.347	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l 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	[191.85; 241.06]	J/mol×K	[433.22; 602.04]
Cp,gas	191.85	J/mol×K	433.22	Joback Calculated Property
Cp,gas	201.00	J/mol×K	461.36	Joback Calculated Property
Cp,gas	209.76	J/mol×K	489.49	Joback Calculated Property
Cp,gas	218.13	J/mol×K	517.63	Joback Calculated Property
Cp,gas	226.12	J/mol×K	545.77	Joback Calculated Property
Cp,gas	233.76	J/mol×K	573.90	Joback Calculated Property
Cp,gas	241.06	J/mol×K	602.04	Joback Calculated Property
η	[0.0002000; 0.0918576]	Pa×s	[213.12; 433.22]
η	0.0918576	Pa×s	213.12	Joback Calculated Property
η	0.0156200	Pa×s	249.80	Joback Calculated Property
η	0.0041811	Pa×s	286.49	Joback Calculated Property
η	0.0015095	Pa×s	323.17	Joback Calculated Property
η	0.0006708	Pa×s	359.85	Joback Calculated Property
η	0.0003464	Pa×s	396.54	Joback Calculated Property
η	0.0002000	Pa×s	433.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2E-hexenol-d3.

Sources

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

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