Chemical Properties of 4-Heptanol, 2-methyl- (CAS 21570-35-4)

InChI

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

InChI Key

QXPLZEKPCGUWEM-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCC(O)CC(C)C

Molecular Weight¹

130.23

CAS

21570-35-4

Other Names

• 2-Methyl-4-heptanol
• 2-Methylheptanol-(4)
• 2-methylheptan-4-ol
• 6-Methyl-4-heptanol

• 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_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).
• 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	0.5937		Relay (1.0) Calculated Property
ΔfG°	-125.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-389.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.52	kJ/mol	Joback Calculated Property
ΔvapH°	64.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-1.92		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
Tboil	[433.15; 439.45]	K
Tboil	439.45 ± 1.00	K	NIST
Tboil	433.65 ± 5.00	K	NIST
Tboil	433.15 ± 3.00	K	NIST
Tc	609.74	K	Relay (1.0) Calculated Property
Tfus	192.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.484	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	331.80	J/mol×K	298.50	NIST
ΔvapH	[54.80; 56.30]	kJ/mol	[391.00; 394.00]
ΔvapH	56.30	kJ/mol	391.00	NIST
ΔvapH	54.80	kJ/mol	394.00	NIST

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	[1.1152185; 0.0002271]	Pa×s	[192.15; 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.			192.15
Temperature range, max.			448.14
η	1.1152185	Pa×s	192.15	Calculated Property
η	0.1637489	Pa×s	220.59	Calculated Property
η	0.0372665	Pa×s	249.04	Calculated Property
η	0.0114882	Pa×s	277.48	Calculated Property
η	0.0044078	Pa×s	305.92	Calculated Property
η	0.0019905	Pa×s	334.37	Calculated Property
η	0.0010182	Pa×s	362.81	Calculated Property
η	0.0005742	Pa×s	391.25	Calculated Property
η	0.0003499	Pa×s	419.70	Calculated Property
η	0.0002271	Pa×s	448.14	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[337.80; 463.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57908e+01
Coefficient B			-4.06535e+03
Coefficient C			-7.55780e+01
Temperature range, min.			337.80
Temperature range, max.			463.52
Pvap	1.33	kPa	337.80	Calculated Property
Pvap	2.92	kPa	351.77	Calculated Property
Pvap	5.93	kPa	365.74	Calculated Property
Pvap	11.29	kPa	379.71	Calculated Property
Pvap	20.30	kPa	393.68	Calculated Property
Pvap	34.75	kPa	407.64	Calculated Property
Pvap	56.96	kPa	421.61	Calculated Property
Pvap	89.86	kPa	435.58	Calculated Property
Pvap	137.02	kPa	449.55	Calculated Property
Pvap	202.66	kPa	463.52	Calculated Property

Similar Compounds

Find more compounds similar to 4-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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