Chemical Properties of 4-Methyl-1-heptanol (CAS 817-91-4)

InChI

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

InChI Key

LLUQZGDMUIMPTC-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCCC(C)CCCO

Molecular Weight¹

130.23

CAS

817-91-4

• 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_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	0.6547		Relay (1.0) Calculated Property
ΔfG°	-122.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-375.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.04	kJ/mol	Joback Calculated Property
ΔvapH°	67.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	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
Ip	1973.00		NIST
Tboil	[455.15; 463.65]	K
Tboil	455.85 ± 0.50	K	NIST
Tboil	455.15 ± 3.00	K	NIST
Tboil	463.65 ± 5.00	K	NIST
Tc	648.02	K	Relay (1.0) Calculated Property
Tfus	208.28	K	Relay (1.0) Calculated Property
Vc	0.457	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[55.90; 56.70]	kJ/mol	[405.00; 406.50]
ΔvapH	56.70	kJ/mol	405.00	NIST
ΔvapH	55.90	kJ/mol	406.50	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	[0.1178389; 0.0002454]	Pa×s	[225.74; 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.			225.74
Temperature range, max.			446.16
η	0.1178389	Pa×s	225.74	Calculated Property
η	0.0346808	Pa×s	250.23	Calculated Property
η	0.0126940	Pa×s	274.72	Calculated Property
η	0.0054773	Pa×s	299.21	Calculated Property
η	0.0026839	Pa×s	323.70	Calculated Property
η	0.0014539	Pa×s	348.19	Calculated Property
η	0.0008537	Pa×s	372.68	Calculated Property
η	0.0005353	Pa×s	397.17	Calculated Property
η	0.0003543	Pa×s	421.66	Calculated Property
η	0.0002454	Pa×s	446.16	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[345.66; 481.04]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.70449e+01
Coefficient B			-5.29832e+03
Coefficient C			-2.94790e+01
Temperature range, min.			345.66
Temperature range, max.			481.04
Pvap	1.33	kPa	345.66	Calculated Property
Pvap	2.85	kPa	360.70	Calculated Property
Pvap	5.72	kPa	375.74	Calculated Property
Pvap	10.81	kPa	390.79	Calculated Property
Pvap	19.43	kPa	405.83	Calculated Property
Pvap	33.37	kPa	420.87	Calculated Property
Pvap	55.08	kPa	435.91	Calculated Property
Pvap	87.71	kPa	450.96	Calculated Property
Pvap	135.26	kPa	466.00	Calculated Property
Pvap	202.66	kPa	481.04	Calculated Property

Similar Compounds

Find more compounds similar to 4-Methyl-1-heptanol.

Sources

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

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