Chemical Properties of 2-methyl-1-heptanol (CAS 60435-70-3)

InChI

InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3

InChI Key

QZESEQBMSFFHRY-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCCCC(C)CO

Molecular Weight¹

130.23

CAS

60435-70-3

Other Names

• 1-Heptanol, 2-methyl

• 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).
• 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	0.6553		Relay (1.0) Calculated Property
ΔfG°	-122.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-366.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.04	kJ/mol	Joback Calculated Property
ΔvapH°	68.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-2.41		Relay (1.0) Calculated Property
logPoct/wat	2.195		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2811.36	kPa	Joback Calculated Property
Inp	1022.00		NIST
Tboil	[448.15; 448.55]	K
Tboil	448.15 ± 2.00	K	NIST
Tboil	448.55 ± 0.50	K	NIST
Tc	641.02	K	Relay (1.0) Calculated Property
Tfus	161.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.470	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[313.00; 327.80]	J/mol×K	[298.50; 303.15]
Cp,liquid	313.00	J/mol×K	298.50	NIST
Cp,liquid	327.80	J/mol×K	303.15	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.38; 451.27]	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			-7.75000e-01
Coefficient B			8.03740e-01
Coefficient C			-4.45000e-04
Coefficient D			9.33000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.38	J/mol×K	273.00	Calculated Property
Cp,gas	232.01	J/mol×K	353.78	Calculated Property
Cp,gas	272.12	J/mol×K	434.56	Calculated Property
Cp,gas	308.01	J/mol×K	515.33	Calculated Property
Cp,gas	339.98	J/mol×K	596.11	Calculated Property
Cp,gas	368.31	J/mol×K	676.89	Calculated Property
Cp,gas	393.32	J/mol×K	757.67	Calculated Property
Cp,gas	415.28	J/mol×K	838.44	Calculated Property
Cp,gas	434.50	J/mol×K	919.22	Calculated Property
Cp,gas	451.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[17.6466546; 0.0002454]	Pa×s	[161.15; 446.16]	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			-1.46357e+01
Coefficient B			2.82113e+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.			161.15
Temperature range, max.			446.16
η	17.6466546	Pa×s	161.15	Calculated Property
η	0.9954294	Pa×s	192.82	Calculated Property
η	0.1263701	Pa×s	224.48	Calculated Property
η	0.0267244	Pa×s	256.15	Calculated Property
η	0.0079551	Pa×s	287.82	Calculated Property
η	0.0030110	Pa×s	319.49	Calculated Property
η	0.0013579	Pa×s	351.15	Calculated Property
η	0.0006986	Pa×s	382.82	Calculated Property
η	0.0003979	Pa×s	414.49	Calculated Property
η	0.0002454	Pa×s	446.16	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[338.78; 473.01]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.72636e+01
Coefficient B			-5.42114e+03
Coefficient C			-1.94400e+01
Temperature range, min.			338.78
Temperature range, max.			473.01
Pvap	1.33	kPa	338.78	Calculated Property
Pvap	2.84	kPa	353.69	Calculated Property
Pvap	5.68	kPa	368.61	Calculated Property
Pvap	10.74	kPa	383.52	Calculated Property
Pvap	19.29	kPa	398.44	Calculated Property
Pvap	33.16	kPa	413.35	Calculated Property
Pvap	54.78	kPa	428.27	Calculated Property
Pvap	87.36	kPa	443.18	Calculated Property
Pvap	134.97	kPa	458.10	Calculated Property
Pvap	202.64	kPa	473.01	Calculated Property

Similar Compounds

Find more compounds similar to 2-methyl-1-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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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