Chemical Properties of 3-Hexen-1-ol, (E)- (CAS 928-97-2)

InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

InChI Key

UFLHIIWVXFIJGU-ONEGZZNKSA-N

Formula

C6H12O

SMILES

CCC=CCCO

Molecular Weight¹

100.16

CAS

928-97-2

Other Names

• (3E)-Hexenol
• (E)-3-Hexen-1-ol
• (E)-Hex-3-en-1-ol
• (E)-Hex-3-enol
• 3(E)-hexen-1-ol
• E-3-Hexenol
• trans-3-Hexen-1-ol
• trans-3-Hexenol
• trans-Hex-3-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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5581		Relay (1.0) Calculated Property
ΔfG°	-56.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-242.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.59	kJ/mol	Joback Calculated Property
ΔvapH°	59.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	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	[814.00; 873.00]
Inp	831.00		NIST
Inp	824.00		NIST
Inp	853.00		NIST
Inp	853.00		NIST
Inp	831.00		NIST
Inp	824.00		NIST
Inp	853.00		NIST
Inp	Outlier 873.00		NIST
Inp	853.00		NIST
Inp	840.00		NIST
Inp	855.00		NIST
Inp	852.00		NIST
Inp	851.00		NIST
Inp	861.00		NIST
Inp	860.00		NIST
Inp	856.00		NIST
Inp	852.00		NIST
Inp	856.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	827.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	823.00		NIST
Inp	823.00		NIST
Inp	832.00		NIST
Inp	846.00		NIST
Inp	850.00		NIST
Inp	855.00		NIST
Inp	845.00		NIST
Inp	843.00		NIST
Inp	851.70		NIST
Inp	853.00		NIST
Inp	850.00		NIST
Inp	844.00		NIST
Inp	852.00		NIST
Inp	844.00		NIST
Inp	850.00		NIST
Inp	864.00		NIST
Inp	848.00		NIST
Inp	857.00		NIST
Inp	842.00		NIST
Inp	862.00		NIST
Inp	864.00		NIST
Inp	836.00		NIST
Inp	836.00		NIST
Inp	836.00		NIST
Inp	852.00		NIST
Inp	830.00		NIST
Inp	830.00		NIST
Inp	825.00		NIST
Inp	826.00		NIST
Inp	829.00		NIST
Inp	830.00		NIST
Inp	844.00		NIST
Inp	853.00		NIST
Inp	858.00		NIST
Inp	854.00		NIST
Inp	857.00		NIST
Inp	855.00		NIST
Inp	869.00		NIST
Inp	858.00		NIST
Inp	833.00		NIST
Inp	854.00		NIST
Inp	858.00		NIST
Inp	842.00		NIST
Inp	828.00		NIST
Inp	840.00		NIST
Inp	830.00		NIST
Inp	Outlier 814.00		NIST
Inp	853.00		NIST
Inp	869.00		NIST
Inp	842.00		NIST
Inp	831.00		NIST
Inp	824.00		NIST
Inp	851.70		NIST
Inp	855.00		NIST
Ip	[1326.00; 1413.00]
Ip	1366.00		NIST
Ip	1361.00		NIST
Ip	1368.00		NIST
Ip	1366.00		NIST
Ip	1361.00		NIST
Ip	1368.00		NIST
Ip	1366.00		NIST
Ip	1370.00		NIST
Ip	1369.00		NIST
Ip	1370.00		NIST
Ip	Outlier 1334.00		NIST
Ip	1394.00		NIST
Ip	1374.00		NIST
Ip	1370.00		NIST
Ip	1373.00		NIST
Ip	1371.00		NIST
Ip	1373.00		NIST
Ip	1351.00		NIST
Ip	1379.00		NIST
Ip	1352.00		NIST
Ip	1381.00		NIST
Ip	1351.00		NIST
Ip	1364.00		NIST
Ip	1362.00		NIST
Ip	1349.00		NIST
Ip	1364.00		NIST
Ip	1369.20		NIST
Ip	1364.00		NIST
Ip	1377.00		NIST
Ip	1351.00		NIST
Ip	1346.00		NIST
Ip	1356.00		NIST
Ip	1349.00		NIST
Ip	1367.00		NIST
Ip	1367.00		NIST
Ip	1367.00		NIST
Ip	1357.00		NIST
Ip	1340.00		NIST
Ip	1371.00		NIST
Ip	1359.00		NIST
Ip	1386.00		NIST
Ip	1384.00		NIST
Ip	1384.00		NIST
Ip	1346.00		NIST
Ip	1374.00		NIST
Ip	1352.00		NIST
Ip	1384.00		NIST
Ip	1374.00		NIST
Ip	1386.00		NIST
Ip	1386.00		NIST
Ip	1358.00		NIST
Ip	1386.00		NIST
Ip	1366.00		NIST
Ip	1374.00		NIST
Ip	1366.00		NIST
Ip	1352.00		NIST
Ip	Outlier 1410.00		NIST
Ip	1369.00		NIST
Ip	1389.00		NIST
Ip	1362.00		NIST
Ip	1360.00		NIST
Ip	1365.00		NIST
Ip	1379.00		NIST
Ip	1366.00		NIST
Ip	1361.00		NIST
Ip	1359.00		NIST
Ip	1362.00		NIST
Ip	1365.00		NIST
Ip	1384.00		NIST
Ip	1369.00		NIST
Ip	Outlier 1400.00		NIST
Ip	1370.00		NIST
Ip	1365.00		NIST
Ip	1365.00		NIST
Ip	1385.00		NIST
Ip	1370.00		NIST
Ip	1351.00		NIST
Ip	1374.00		NIST
Ip	Outlier 1326.00		NIST
Ip	Outlier 1334.00		NIST
Ip	1368.00		NIST
Ip	Outlier 1413.00		NIST
Ip	1380.00		NIST
Ip	1363.00		NIST
Ip	1367.00		NIST
Ip	1367.00		NIST
Ip	1371.00		NIST
Ip	1371.00		NIST
Ip	1366.00		NIST
Ip	1371.00		NIST
Ip	1371.00		NIST
Ip	1372.00		NIST
Ip	1349.00		NIST
Ip	1367.00		NIST
Ip	1362.00		NIST
Ip	1346.00		NIST
Ip	Outlier 1401.00		NIST
Ip	1367.00		NIST
Ip	Outlier 1334.00		NIST
Ip	1356.00		NIST
Ip	1368.00		NIST
Ip	1372.00		NIST
Ip	1351.00		NIST
Ip	1365.00		NIST
Ip	1391.00		NIST
Ip	1372.00		NIST
Ip	1343.00		NIST
Ip	Outlier 1404.00		NIST
Ip	1374.00		NIST
Ip	1392.00		NIST
Ip	1376.00		NIST
Ip	1353.00		NIST
Ip	Outlier 1331.00		NIST
Ip	1358.00		NIST
Ip	1376.00		NIST
Ip	1342.00		NIST
Ip	1362.00		NIST
Ip	1366.00		NIST
Ip	1368.00		NIST
Ip	1371.00		NIST
Ip	1381.00		NIST
Ip	1364.00		NIST
Ip	1346.00		NIST
Ip	1367.00		NIST
Ip	1386.00		NIST
Ip	1394.00		NIST
Ip	1358.00		NIST
Ip	1352.00		NIST
Ip	1360.00		NIST
Ip	1359.00		NIST
Ip	Outlier 1400.00		NIST
Ip	1370.00		NIST
Tboil	427.70	K	NIST
Tc	618.86	K	Relay (1.0) Calculated Property
Tfus	185.86	K	Relay (1.0) Calculated Property
Vc	0.348	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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[334.50; 334.70]	K	[1.60; 1.60]
Tboilr	334.70	K	1.60	NIST
Tboilr	334.50 ± 0.50	K	1.60	NIST

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	[327.72; 451.09]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61892e+01
Coefficient B			-4.24776e+03
Coefficient C			-6.05930e+01
Temperature range, min.			327.72
Temperature range, max.			451.09
Pvap	1.33	kPa	327.72	Calculated Property
Pvap	2.90	kPa	341.43	Calculated Property
Pvap	5.86	kPa	355.14	Calculated Property
Pvap	11.12	kPa	368.84	Calculated Property
Pvap	20.00	kPa	382.55	Calculated Property
Pvap	34.28	kPa	396.26	Calculated Property
Pvap	56.32	kPa	409.97	Calculated Property
Pvap	89.13	kPa	423.67	Calculated Property
Pvap	136.41	kPa	437.38	Calculated Property
Pvap	202.64	kPa	451.09	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexen-1-ol, (E)-.

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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