Chemical Properties of 5-Methyl-2-heptanol (CAS 54630-50-1)

InChI

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

InChI Key

FYMBAYNKBWGEIK-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCC(C)CCC(C)O

Molecular Weight¹

130.23

CAS

54630-50-1

• 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.5993		Relay (1.0) Calculated Property
ΔfG°	-125.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-412.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.52	kJ/mol	Joback Calculated Property
ΔvapH°	67.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-1.91		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	856.00		NIST
Ip	[1394.00; 1395.00]
Ip	1394.00		NIST
Ip	1395.00		NIST
Ip	1394.00		NIST
Tboil	445.05 ± 0.50	K	NIST
Tc	618.89	K	Relay (1.0) Calculated Property
Tfus	182.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	296.20	J/mol×K	298.50	NIST
ΔvapH	[47.20; 51.90]	kJ/mol	[396.50; 396.50]
ΔvapH	51.90	kJ/mol	396.50	NIST
ΔvapH	47.20	kJ/mol	396.50	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	[2.4179597; 0.0002271]	Pa×s	[182.65; 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.			182.65
Temperature range, max.			448.14
η	2.4179597	Pa×s	182.65	Calculated Property
η	0.2742962	Pa×s	212.15	Calculated Property
η	0.0529379	Pa×s	241.65	Calculated Property
η	0.0146140	Pa×s	271.15	Calculated Property
η	0.0051936	Pa×s	300.65	Calculated Property
η	0.0022205	Pa×s	330.14	Calculated Property
η	0.0010914	Pa×s	359.64	Calculated Property
η	0.0005974	Pa×s	389.14	Calculated Property
η	0.0003560	Pa×s	418.64	Calculated Property
η	0.0002271	Pa×s	448.14	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[336.59; 470.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67459e+01
Coefficient B			-4.99895e+03
Coefficient C			-3.28520e+01
Temperature range, min.			336.59
Temperature range, max.			470.04
Pvap	1.33	kPa	336.59	Calculated Property
Pvap	2.87	kPa	351.42	Calculated Property
Pvap	5.76	kPa	366.25	Calculated Property
Pvap	10.92	kPa	381.07	Calculated Property
Pvap	19.62	kPa	395.90	Calculated Property
Pvap	33.68	kPa	410.73	Calculated Property
Pvap	55.50	kPa	425.56	Calculated Property
Pvap	88.19	kPa	440.38	Calculated Property
Pvap	135.65	kPa	455.21	Calculated Property
Pvap	202.66	kPa	470.04	Calculated Property

Similar Compounds

Find more compounds similar to 5-Methyl-2-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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