Chemical Properties of 2-Hexen-1-ol (CAS 2305-21-7)

InChI

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

InChI Key

ZCHHRLHTBGRGOT-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCCC=CCO

Molecular Weight¹

100.16

CAS

2305-21-7

Other Names

• 2-hexenol
• hex-2-en-1-ol

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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
Inp	[847.00; 872.00]
Inp	862.00		NIST
Inp	854.00		NIST
Inp	852.00		NIST
Inp	848.00		NIST
Inp	862.00		NIST
Inp	849.90		NIST
Inp	847.00		NIST
Inp	872.00		NIST
Inp	867.00		NIST
Inp	868.00		NIST
Inp	868.00		NIST
Inp	872.00		NIST
Inp	862.00		NIST
Inp	872.00		NIST
I	[1364.00; 1415.00]
I	1368.00		NIST
I	1368.00		NIST
I	1368.00		NIST
I	1394.00		NIST
I	1390.00		NIST
I	1394.00		NIST
I	1408.00		NIST
I	1364.00		NIST
I	1367.00		NIST
I	1382.00		NIST
I	1410.00		NIST
I	1415.00		NIST
I	1408.00		NIST
I	1394.00		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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.26; 316.96]	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			-1.14570e+01
Coefficient B			6.27820e-01
Coefficient C			-4.16800e-04
Coefficient D			1.17400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.26	J/mol×K	273.00	Calculated Property
Cp,gas	163.68	J/mol×K	353.78	Calculated Property
Cp,gas	192.29	J/mol×K	434.56	Calculated Property
Cp,gas	217.46	J/mol×K	515.33	Calculated Property
Cp,gas	239.55	J/mol×K	596.11	Calculated Property
Cp,gas	258.95	J/mol×K	676.89	Calculated Property
Cp,gas	276.02	J/mol×K	757.67	Calculated Property
Cp,gas	291.13	J/mol×K	838.44	Calculated Property
Cp,gas	304.65	J/mol×K	919.22	Calculated Property
Cp,gas	316.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0918576; 0.0002362]	Pa×s	[213.12; 421.43]	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			-1.44522e+01
Coefficient B			2.57123e+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.			213.12
Temperature range, max.			421.43
η	0.0918576	Pa×s	213.12	Calculated Property
η	0.0281724	Pa×s	236.27	Calculated Property
η	0.0106691	Pa×s	259.41	Calculated Property
η	0.0047371	Pa×s	282.56	Calculated Property
η	0.0023785	Pa×s	305.70	Calculated Property
η	0.0013158	Pa×s	328.85	Calculated Property
η	0.0007869	Pa×s	351.99	Calculated Property
η	0.0005014	Pa×s	375.14	Calculated Property
η	0.0003367	Pa×s	398.28	Calculated Property
η	0.0002362	Pa×s	421.43	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[329.72; 447.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67197e+01
Coefficient B			-4.41089e+03
Coefficient C			-6.12880e+01
Temperature range, min.			329.72
Temperature range, max.			447.93
Pvap	1.33	kPa	329.72	Calculated Property
Pvap	2.87	kPa	342.85	Calculated Property
Pvap	5.77	kPa	355.99	Calculated Property
Pvap	10.92	kPa	369.12	Calculated Property
Pvap	19.63	kPa	382.26	Calculated Property
Pvap	33.70	kPa	395.39	Calculated Property
Pvap	55.53	kPa	408.53	Calculated Property
Pvap	88.22	kPa	421.66	Calculated Property
Pvap	135.68	kPa	434.80	Calculated Property
Pvap	202.64	kPa	447.93	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexen-1-ol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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