Chemical Properties of 3-Heptanol (CAS 589-82-2)

InChI

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

InChI Key

RZKSECIXORKHQS-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCCC(O)CC

Molecular Weight¹

116.20

CAS

589-82-2

Other Names

• 1-Ethyl-1-pentanol
• 3-hydroxyheptane
• CH3(CH2)3CHOHCH2CH3
• DL-3-Heptanol
• Ethyl-n-butylcarbinol
• Ethylbutylcarbinol
• Heptan-3-ol
• Heptanol-3
• NSC 2586
• n-Heptan-3-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	0.6003		Relay (1.0) Calculated Property
ΔfG°	-131.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-355.30 ± 2.10	kJ/mol	NIST
ΔfH°liquid	-416.80 ± 0.67	kJ/mol	NIST
ΔfusH°	14.45	kJ/mol	Joback Calculated Property
ΔvapH°	63.75	kJ/mol	Relay (1.0) Calculated Property
IE	[9.68; 10.01]	eV
IE	9.68 ± 0.03	eV	NIST
IE	10.01	eV	NIST
log10WS	[-1.47; -1.47]
log10WS	-1.47		Aq. Solubility Prediction
log10WS	-1.47		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	[861.00; 892.10]
Inp	877.90		NIST
Inp	883.80		NIST
Inp	Outlier 861.00		NIST
Inp	876.00		NIST
Inp	886.00		NIST
Inp	885.00		NIST
Inp	885.00		NIST
Inp	882.00		NIST
Inp	882.00		NIST
Inp	892.10		NIST
Inp	884.00		NIST
Inp	886.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Inp	876.00		NIST
Inp	886.00		NIST
Inp	886.00		NIST
Inp	881.00		NIST
Inp	882.00		NIST
Inp	892.10		NIST
Inp	886.00		NIST
Ip	[1280.00; 1306.00]
Ip	1286.00		NIST
Ip	1284.00		NIST
Ip	1280.00		NIST
Ip	Outlier 1306.00		NIST
Ip	1290.00		NIST
Ip	1290.00		NIST
Ip	1292.00		NIST
Tboil	[425.15; 429.55]	K
Tboil	425.15 ± 3.00	K	NIST
Tboil	429.55 ± 0.50	K	NIST
Tboil	426.65 ± 3.00	K	NIST
Tboil	425.15 ± 3.00	K	NIST
Tboil	426.15 ± 2.00	K	NIST
Tc	[605.30; 605.40]	K
Tc	605.40	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	605.40 ± 0.50	K	NIST
Tc	605.30	K	NIST
Tc	605.40 ± 0.25	K	NIST
Tfus	203.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	[0.434; 0.434]	m3/kmol
Vc	0.434	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Vc	0.434	m3/kmol	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[274.70; 381.10]	J/mol×K	[261.36; 382.85]
Cp,liquid	274.70	J/mol×K	261.36	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	274.70	J/mol×K	261.41	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	278.90	J/mol×K	265.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	278.60	J/mol×K	265.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	284.30	J/mol×K	270.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	284.00	J/mol×K	270.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	289.80	J/mol×K	275.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	289.30	J/mol×K	275.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	295.40	J/mol×K	280.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	294.70	J/mol×K	280.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	300.80	J/mol×K	285.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	300.10	J/mol×K	285.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	306.50	J/mol×K	290.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	305.60	J/mol×K	290.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	312.10	J/mol×K	295.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	311.00	J/mol×K	295.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	317.40	J/mol×K	300.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	316.40	J/mol×K	300.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	323.00	J/mol×K	305.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	322.10	J/mol×K	305.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	328.80	J/mol×K	310.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	327.80	J/mol×K	310.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	334.30	J/mol×K	315.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	332.70	J/mol×K	315.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	339.90	J/mol×K	320.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	338.10	J/mol×K	320.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	345.20	J/mol×K	325.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	343.40	J/mol×K	325.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	350.30	J/mol×K	330.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	348.40	J/mol×K	330.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	354.90	J/mol×K	335.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	353.00	J/mol×K	335.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	359.10	J/mol×K	340.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	357.20	J/mol×K	340.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	363.20	J/mol×K	345.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	361.50	J/mol×K	345.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	365.80	J/mol×K	350.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	367.30	J/mol×K	350.01	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	370.90	J/mol×K	355.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	369.40	J/mol×K	355.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	373.90	J/mol×K	360.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	372.30	J/mol×K	360.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	374.80	J/mol×K	365.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	376.30	J/mol×K	365.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	378.10	J/mol×K	370.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	376.60	J/mol×K	370.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	379.60	J/mol×K	375.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	378.20	J/mol×K	375.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	379.50	J/mol×K	380.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	380.70	J/mol×K	380.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	381.10	J/mol×K	382.85	Calorimetric and FTIR study of selected aliphatic heptanols
ΔvapH	[53.10; 67.00]	kJ/mol	[279.00; 389.50]
ΔvapH	64.70	kJ/mol	279.00	NIST
ΔvapH	67.00	kJ/mol	288.50	NIST
ΔvapH	60.30	kJ/mol	377.50	NIST
ΔvapH	59.20	kJ/mol	378.50	NIST
ΔvapH	53.10	kJ/mol	389.50	NIST

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	[0.3239320; 0.0002989]	Pa×s	[203.15; 423.76]	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.			203.15
Temperature range, max.			423.76
η	0.3239320	Pa×s	203.15	Calculated Property
η	0.0763424	Pa×s	227.66	Calculated Property
η	0.0238290	Pa×s	252.18	Calculated Property
η	0.0091420	Pa×s	276.69	Calculated Property
η	0.0040992	Pa×s	301.20	Calculated Property
η	0.0020739	Pa×s	325.71	Calculated Property
η	0.0011542	Pa×s	350.23	Calculated Property
η	0.0006936	Pa×s	374.74	Calculated Property
η	0.0004437	Pa×s	399.25	Calculated Property
η	0.0002989	Pa×s	423.76	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[337.47; 446.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54409e+01
Coefficient B			-3.32014e+03
Coefficient C			-1.18372e+02
Temperature range, min.			337.47
Temperature range, max.			446.14
Pvap	1.33	kPa	337.47	Calculated Property
Pvap	2.94	kPa	349.54	Calculated Property
Pvap	6.00	kPa	361.62	Calculated Property
Pvap	11.44	kPa	373.69	Calculated Property
Pvap	20.58	kPa	385.77	Calculated Property
Pvap	35.19	kPa	397.84	Calculated Property
Pvap	57.56	kPa	409.92	Calculated Property
Pvap	90.53	kPa	421.99	Calculated Property
Pvap	137.55	kPa	434.07	Calculated Property
Pvap	202.63	kPa	446.14	Calculated Property

Similar Compounds

Find more compounds similar to 3-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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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