Chemical Properties of 3-Heptanol, 2-methyl- (CAS 18720-62-2)

InChI

InChI=1S/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3

InChI Key

QGVFLDUEHSIZIG-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCCC(O)C(C)C

Molecular Weight¹

130.23

CAS

18720-62-2

Other Names

• (dl) 2-methyl-3-heptanol
• 2-Methyl-1-heptene-3-ol
• 2-Methyl-3-heptanol
• 2-Methylheptan-3-ol
• 2-Methylheptanol-(3)
• 3-Heptanol, 2-methyl

• 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).
• 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).
• I_np : Non-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	0.5990		Relay (1.0) Calculated Property
ΔfG°	-125.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-375.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.52	kJ/mol	Joback Calculated Property
ΔvapH°	63.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	-1.88		Relay (1.0) Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2835.36	kPa	Joback Calculated Property
Inp	[961.00; 970.00]
Inp	970.00		NIST
Inp	961.00		NIST
Inp	970.00		NIST
Tboil	[426.65; 440.65]	K
Tboil	427.15 ± 5.00	K	NIST
Tboil	440.35 ± 0.70	K	NIST
Tboil	440.65 ± 3.00	K	NIST
Tboil	435.15 ± 5.00	K	NIST
Tboil	426.65 ± 5.00	K	NIST
Tboil	426.65 ± 5.00	K	NIST
Tc	616.89	K	Relay (1.0) Calculated Property
Tfus	188.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.483	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.06; 451.80]	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			-2.45700e+00
Coefficient B			8.09660e-01
Coefficient C			-4.48200e-04
Coefficient D			9.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.06	J/mol×K	273.00	Calculated Property
Cp,gas	232.00	J/mol×K	353.78	Calculated Property
Cp,gas	272.36	J/mol×K	434.56	Calculated Property
Cp,gas	308.46	J/mol×K	515.33	Calculated Property
Cp,gas	340.58	J/mol×K	596.11	Calculated Property
Cp,gas	369.02	J/mol×K	676.89	Calculated Property
Cp,gas	394.07	J/mol×K	757.67	Calculated Property
Cp,gas	416.02	J/mol×K	838.44	Calculated Property
Cp,gas	435.16	J/mol×K	919.22	Calculated Property
Cp,gas	451.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[1.5301518; 0.0002271]	Pa×s	[188.15; 448.14]	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			-1.47697e+01
Coefficient B			2.85895e+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.			188.15
Temperature range, max.			448.14
η	1.5301518	Pa×s	188.15	Calculated Property
η	0.2024821	Pa×s	217.04	Calculated Property
η	0.0430914	Pa×s	245.93	Calculated Property
η	0.0126962	Pa×s	274.81	Calculated Property
η	0.0047197	Pa×s	303.70	Calculated Property
η	0.0020836	Pa×s	332.59	Calculated Property
η	0.0010483	Pa×s	361.48	Calculated Property
η	0.0005838	Pa×s	390.37	Calculated Property
η	0.0003525	Pa×s	419.25	Calculated Property
η	0.0002271	Pa×s	448.14	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[337.37; 454.89]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.69931e+01
Coefficient B			-4.56489e+03
Coefficient C			-6.41130e+01
Temperature range, min.			337.37
Temperature range, max.			454.89
Pvap	1.33	kPa	337.37	Calculated Property
Pvap	2.86	kPa	350.43	Calculated Property
Pvap	5.73	kPa	363.49	Calculated Property
Pvap	10.83	kPa	376.54	Calculated Property
Pvap	19.46	kPa	389.60	Calculated Property
Pvap	33.43	kPa	402.66	Calculated Property
Pvap	55.15	kPa	415.72	Calculated Property
Pvap	87.79	kPa	428.77	Calculated Property
Pvap	135.33	kPa	441.83	Calculated Property
Pvap	202.66	kPa	454.89	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptanol, 2-methyl-.

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

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