Chemical Properties of 4-Heptanol (CAS 589-55-9)

InChI

InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

InChI Key

YVBCULSIZWMTFY-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCC(O)CCC

Molecular Weight¹

116.20

CAS

589-55-9

Other Names

• CH3(CH2)2CHOH(CH2)2CH3
• Heptanol-4
• di-n-Propylcarbinol
• dipropylcarbinol
• heptan-4-ol
• n-Heptan-4-ol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• 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	0.6032		Relay (1.0) Calculated Property
Cp,liquid	306.77	J/mol×K	Vapour pressures and heat capacity measurements on the C7 C9 secondary aliphatic alcohols
ΔfG°	-131.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-354.80 ± 2.10	kJ/mol	NIST
ΔfH°liquid	-416.30 ± 0.67	kJ/mol	NIST
ΔfusH°	14.45	kJ/mol	Joback Calculated Property
ΔvapH°	62.40 ± 0.30	kJ/mol	NIST
IE	[9.61; 10.03]	eV
IE	9.61 ± 0.03	eV	NIST
IE	10.03	eV	NIST
log10WS	[-1.40; -1.40]
log10WS	-1.40		Aq. Solubility Prediction
log10WS	-1.40		Estimated Solubility
logPoct/wat	1.948		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3121.00	kPa	Joback Calculated Property
ρc	[268.43; 268.43]	kg/m3
ρc	268.43	kg/m3	NIST
ρc	268.43 ± 19.75	kg/m3	NIST
Inp	[865.00; 881.00]
Inp	Outlier 865.00		NIST
Inp	872.00		NIST
Inp	880.00		NIST
Inp	877.00		NIST
Inp	879.00		NIST
Inp	879.00		NIST
Inp	881.00		NIST
Inp	880.00		NIST
Inp	876.00		NIST
Inp	874.00		NIST
Inp	879.00		NIST
Inp	872.00		NIST
Inp	871.00		NIST
Inp	870.00		NIST
Inp	875.00		NIST
Inp	880.00		NIST
Inp	880.00		NIST
Inp	879.00		NIST
Inp	875.00		NIST
Inp	875.00		NIST
Inp	874.00		NIST
Inp	879.00		NIST
Inp	881.00		NIST
Ip	[1250.00; 1308.00]
Ip	1290.00		NIST
Ip	1281.00		NIST
Ip	1272.00		NIST
Ip	1250.00		NIST
Ip	1308.00		NIST
Ip	1285.00		NIST
Ip	1250.00		NIST
Ip	1250.00		NIST
Ip	1288.00		NIST
Ip	1308.00		NIST
Ip	1290.00		NIST
Tboil	[425.15; 429.10]	K
Tboil	426.65 ± 1.50	K	NIST
Tboil	428.15 ± 2.00	K	NIST
Tboil	428.15 ± 3.00	K	NIST
Tboil	428.25 ± 0.50	K	NIST
Tboil	428.45 ± 1.00	K	NIST
Tboil	427.40 ± 2.00	K	NIST
Tboil	Outlier 425.15 ± 3.00	K	NIST
Tboil	428.55 ± 2.00	K	NIST
Tboil	428.15 ± 3.00	K	NIST
Tboil	429.10 ± 1.00	K	NIST
Tboil	427.65 ± 2.00	K	NIST
Tboil	426.15 ± 3.00	K	NIST
Tc	[602.60; 602.60]	K
Tc	602.60	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	602.60 ± 0.50	K	NIST
Tc	602.60	K	NIST
Tc	602.60 ± 0.25	K	NIST
Tfus	[231.55; 235.10]	K
Tfus	235.10	K	Calorimetric and FTIR study of selected aliphatic heptanols
Tfus	231.55	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	231.55	K	Aq. Solubility Prediction
Vc	[0.432; 0.432]	m3/kmol
Vc	0.432	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Vc	0.432	m3/kmol	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	317.60	J/mol×K	298.00	NIST
ΔvapH	[53.10; 63.10]	kJ/mol	[301.00; 388.50]
ΔvapH	63.10	kJ/mol	301.00	NIST
ΔvapH	58.20	kJ/mol	374.00	NIST
ΔvapH	56.90	kJ/mol	374.00	NIST
ΔvapH	53.10	kJ/mol	388.50	NIST
Pvap	[0.03; 0.70]	kPa	[282.43; 320.38]
Pvap	0.03	kPa	282.43	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.03	kPa	282.95	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.03	kPa	283.15	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.06	kPa	288.83	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.07	kPa	291.38	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.08	kPa	292.57	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.08	kPa	293.13	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.10	kPa	295.02	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.12	kPa	297.63	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.13	kPa	297.95	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.13	kPa	298.17	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.18	kPa	302.40	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.18	kPa	302.65	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.19	kPa	302.91	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.20	kPa	303.51	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.28	kPa	307.75	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.28	kPa	307.77	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.43	kPa	313.62	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.69	kPa	320.38	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.70	kPa	320.38	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.17; 399.67]	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			1.34000e-01
Coefficient B			7.08740e-01
Coefficient C			-3.90600e-04
Coefficient D			8.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.17	J/mol×K	273.00	Calculated Property
Cp,gas	205.59	J/mol×K	353.78	Calculated Property
Cp,gas	241.04	J/mol×K	434.56	Calculated Property
Cp,gas	272.78	J/mol×K	515.33	Calculated Property
Cp,gas	301.07	J/mol×K	596.11	Calculated Property
Cp,gas	326.15	J/mol×K	676.89	Calculated Property
Cp,gas	348.30	J/mol×K	757.67	Calculated Property
Cp,gas	367.76	J/mol×K	838.44	Calculated Property
Cp,gas	384.80	J/mol×K	919.22	Calculated Property
Cp,gas	399.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0588062; 0.0003079]	Pa×s	[232.73; 421.82]	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			-1.45507e+01
Coefficient B			2.72697e+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.			232.73
Temperature range, max.			421.82
η	0.0588062	Pa×s	232.73	Calculated Property
η	0.0222887	Pa×s	253.74	Calculated Property
η	0.0097991	Pa×s	274.75	Calculated Property
η	0.0048416	Pa×s	295.76	Calculated Property
η	0.0026267	Pa×s	316.77	Calculated Property
η	0.0015377	Pa×s	337.78	Calculated Property
η	0.0009584	Pa×s	358.79	Calculated Property
η	0.0006295	Pa×s	379.80	Calculated Property
η	0.0004320	Pa×s	400.81	Calculated Property
η	0.0003079	Pa×s	421.82	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[332.99; 450.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52932e+01
Coefficient B			-3.51406e+03
Coefficient C			-9.88080e+01
Temperature range, min.			332.99
Temperature range, max.			450.86
Pvap	1.33	kPa	332.99	Calculated Property
Pvap	2.95	kPa	346.09	Calculated Property
Pvap	6.03	kPa	359.18	Calculated Property
Pvap	11.51	kPa	372.28	Calculated Property
Pvap	20.71	kPa	385.38	Calculated Property
Pvap	35.39	kPa	398.47	Calculated Property
Pvap	57.83	kPa	411.57	Calculated Property
Pvap	90.85	kPa	424.67	Calculated Property
Pvap	137.80	kPa	437.76	Calculated Property
Pvap	202.66	kPa	450.86	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanol.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 ChEDL chemicals 1.5.2, from Gude, M.; Teja, A. S. Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols. J. Chem. Eng. Data 1995, 40, 1025-1036.
• Cheméo Relay (1.0)
• Crippen Method
• Calorimetric and FTIR study of selected aliphatic heptanols
• Vapour pressures and heat capacity measurements on the C7 C9 secondary aliphatic alcohols
• Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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