Chemical Properties of Heptane, 4-methyl- (CAS 589-53-7)

InChI

InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3

InChI Key

CHBAWFGIXDBEBT-UHFFFAOYSA-N

Formula

C8H18

SMILES

CCCC(C)CCC

Molecular Weight¹

114.23

CAS

589-53-7

Other Names

• (n-C3H7)2CHCH3
• 4-Methylheptane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3710		KDB
AP	344.750	K	KDB
ΔcH°liquid	-5468.90 ± 1.00	kJ/mol	NIST
ΔfG°	16.75	kJ/mol	KDB
Δc,grossH	5468.86	kJ/mol	KDB
Δc,netH	5072.724	kJ/mol	KDB
ΔfH°gas	[-212.20; -212.10]	kJ/mol
ΔfH°gas	-212.20	kJ/mol	KDB
ΔfH°gas	-212.10 ± 1.20	kJ/mol	NIST
ΔfH°liquid	-251.80 ± 1.20	kJ/mol	NIST
ΔfusH°	12.95	kJ/mol	Joback Calculated Property
ΔvapH°	[33.80; 39.75]	kJ/mol
ΔvapH°	39.75	kJ/mol	NIST
ΔvapH°	39.70 ± 0.10	kJ/mol	NIST
ΔvapH°	39.70	kJ/mol	NIST
ΔvapH°	39.70 ± 0.10	kJ/mol	NIST
ΔvapH°	39.67	kJ/mol	NIST
ΔvapH°	Outlier 33.80 ± 0.08	kJ/mol	NIST
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-4.99		Relay (1.0) Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	123.580	ml/mol	McGowan Calculated Property
Pc	[2540.00; 2541.90]	kPa
Pc	2540.00	kPa	KDB
Pc	2540.00 ± 40.00	kPa	NIST
Pc	2541.90 ± 40.53	kPa	NIST
ρc	[239.88; 239.88]	kg/m3
ρc	239.88 ± 4.57	kg/m3	NIST
ρc	239.88 ± 4.57	kg/m3	NIST
Inp	[756.00; 777.73]
Inp	766.80		NIST
Inp	767.20		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	768.20		NIST
Inp	765.80		NIST
Inp	766.00		NIST
Inp	768.00		NIST
Inp	766.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	766.90		NIST
Inp	767.90		NIST
Inp	767.50		NIST
Inp	767.60		NIST
Inp	767.80		NIST
Inp	768.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	768.10		NIST
Inp	768.10		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	Outlier 757.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	767.20		NIST
Inp	768.10		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	765.00		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	766.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	769.00		NIST
Inp	767.50		NIST
Inp	769.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	767.50		NIST
Inp	767.50		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	769.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	764.00		NIST
Inp	762.00		NIST
Inp	763.00		NIST
Inp	765.60		NIST
Inp	770.00		NIST
Inp	768.40		NIST
Inp	762.88		NIST
Inp	763.26		NIST
Inp	Outlier 760.40		NIST
Inp	764.60		NIST
Inp	765.60		NIST
Inp	762.50		NIST
Inp	762.50		NIST
Inp	763.78		NIST
Inp	763.91		NIST
Inp	767.00		NIST
Inp	764.38		NIST
Inp	764.57		NIST
Inp	765.00		NIST
Inp	767.70		NIST
Inp	766.80		NIST
Inp	768.50		NIST
Inp	767.75		NIST
Inp	768.05		NIST
Inp	768.28		NIST
Inp	767.16		NIST
Inp	767.53		NIST
Inp	767.77		NIST
Inp	762.00		NIST
Inp	Outlier 777.73		NIST
Inp	Outlier 756.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	Outlier 759.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	765.90		NIST
Inp	765.00		NIST
Inp	770.00		NIST
Inp	769.00		NIST
Inp	767.00		NIST
Inp	762.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	769.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	765.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	766.00		NIST
Inp	764.00		NIST
Inp	770.00		NIST
Inp	770.00		NIST
Inp	Outlier 775.00		NIST
Inp	Outlier 775.00		NIST
Inp	Outlier 777.73		NIST
Inp	768.40		NIST
Inp	765.60		NIST
Inp	767.00		NIST
Inp	766.80		NIST
Inp	767.16		NIST
I	[764.00; 790.00]
I	764.00		NIST
I	768.00		NIST
I	790.00		NIST
Tboil	[390.65; 391.15]	K
Tboil	390.87	K	KDB
Tboil	390.90	K	NIST
Tboil	390.90	K	NIST
Tboil	390.70 ± 2.00	K	NIST
Tboil	390.86 ± 0.20	K	NIST
Tboil	390.80 ± 0.20	K	NIST
Tboil	390.78 ± 0.20	K	NIST
Tboil	390.65 ± 0.50	K	NIST
Tboil	390.78 ± 0.15	K	NIST
Tboil	390.78 ± 0.30	K	NIST
Tboil	390.85 ± 0.01	K	NIST
Tboil	390.76 ± 0.30	K	NIST
Tboil	390.77 ± 0.20	K	NIST
Tboil	390.75 ± 0.50	K	NIST
Tboil	391.15 ± 2.00	K	NIST
Tboil	390.86 ± 0.20	K	NIST
Tboil	390.65 ± 0.60	K	NIST
Tboil	390.65 ± 0.30	K	NIST
Tboil	390.65 ± 0.30	K	NIST
Tboil	391.15 ± 0.60	K	NIST
Tboil	391.15 ± 0.40	K	NIST
Tboil	391.15 ± 0.20	K	NIST
Tboil	391.15 ± 1.00	K	NIST
Tboil	391.15 ± 2.00	K	NIST
Tc	[561.67; 561.70]	K
Tc	561.70	K	KDB
Tc	561.70 ± 0.50	K	NIST
Tc	561.70	K	NIST
Tc	561.67 ± 0.40	K	NIST
Tfus	[148.85; 152.19]	K
Tfus	152.00	K	KDB
Tfus	152.06 ± 0.30	K	NIST
Tfus	152.06 ± 0.20	K	NIST
Tfus	152.16 ± 0.01	K	NIST
Tfus	152.17 ± 0.06	K	NIST
Tfus	152.17 ± 0.05	K	NIST
Tfus	152.19 ± 0.03	K	NIST
Tfus	151.98 ± 0.30	K	NIST
Tfus	Outlier 148.85 ± 2.00	K	NIST
Tfus	152.07 ± 0.15	K	NIST
Tfus	Outlier 148.85 ± 0.30	K	NIST
Vc	[0.476; 0.476]	m3/kmol
Vc	0.476	m3/kmol	KDB
Vc	0.476	m3/kmol	NIST
Zc	0.2588810		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.23; 305.58]	J/mol×K	[382.20; 549.48]
Cp,gas	232.23	J/mol×K	382.20	Joback Calculated Property
Cp,gas	245.63	J/mol×K	410.08	Joback Calculated Property
Cp,gas	258.55	J/mol×K	437.96	Joback Calculated Property
Cp,gas	270.99	J/mol×K	465.84	Joback Calculated Property
Cp,gas	282.97	J/mol×K	493.72	Joback Calculated Property
Cp,gas	294.49	J/mol×K	521.60	Joback Calculated Property
Cp,gas	305.58	J/mol×K	549.48	Joback Calculated Property
Cp,liquid	251.08	J/mol×K	298.15	NIST
Csat	[241.10; 257.60]	J/mol×K	[280.00; 310.00]
Csat	241.10	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	246.60	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	251.10	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	252.10	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	257.60	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
η	[0.0002369; 0.0105616]	Pa×s	[164.92; 382.20]
η	0.0105616	Pa×s	164.92	Joback Calculated Property
η	0.0031729	Pa×s	201.13	Joback Calculated Property
η	0.0013758	Pa×s	237.35	Joback Calculated Property
η	0.0007443	Pa×s	273.56	Joback Calculated Property
η	0.0004648	Pa×s	309.77	Joback Calculated Property
η	0.0003204	Pa×s	345.99	Joback Calculated Property
η	0.0002369	Pa×s	382.20	Joback Calculated Property
ΔfusH	[10.84; 10.84]	kJ/mol	[152.20; 152.20]
ΔfusH	10.84	kJ/mol	152.20	NIST
ΔfusH	10.84	kJ/mol	152.20	NIST
ΔvapH	[33.35; 42.30]	kJ/mol	[313.00; 390.90]
ΔvapH	38.70 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	42.30	kJ/mol	322.00	NIST
ΔvapH	37.40 ± 0.10	kJ/mol	333.00	NIST
ΔvapH	38.20	kJ/mol	352.00	NIST
ΔvapH	36.10 ± 0.10	kJ/mol	353.00	NIST
ΔvapH	33.89	kJ/mol	390.90	KDB
ΔvapH	33.35	kJ/mol	390.90	NIST
n0	1.39553		298.15	KDB
ρl	705.00	kg/m3	293.00	KDB
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[284.21; 417.38]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43890e+01
Coefficient B			-3.39289e+03
Coefficient C			-4.36080e+01
Temperature range, min.			284.21
Temperature range, max.			417.38
Pvap	1.33	kPa	284.21	Calculated Property
Pvap	3.02	kPa	299.01	Calculated Property
Pvap	6.25	kPa	313.80	Calculated Property
Pvap	11.99	kPa	328.60	Calculated Property
Pvap	21.57	kPa	343.40	Calculated Property
Pvap	36.74	kPa	358.19	Calculated Property
Pvap	59.64	kPa	372.99	Calculated Property
Pvap	92.86	kPa	387.79	Calculated Property
Pvap	139.41	kPa	402.58	Calculated Property
Pvap	202.67	kPa	417.38	Calculated Property
Pvap	[4.80e-08; 2527.52]	kPa	[152.20; 561.74]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.98808e+01
Coefficient B			-7.72965e+03
Coefficient C			-1.11685e+01
Coefficient D			7.67739e-06
Coefficient E			0.00000e+00
Temperature range, min.			152.20
Temperature range, max.			561.74
Pvap	4.80e-08	kPa	152.20	Calculated Property
Pvap	3.49e-04	kPa	197.70	Calculated Property
Pvap	0.06	kPa	243.21	Calculated Property
Pvap	1.61	kPa	288.71	Calculated Property
Pvap	14.91	kPa	334.22	Calculated Property
Pvap	73.48	kPa	379.72	Calculated Property
Pvap	242.88	kPa	425.23	Calculated Property
Pvap	618.52	kPa	470.73	Calculated Property
Pvap	1324.71	kPa	516.24	Calculated Property
Pvap	2527.52	kPa	561.74	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 4-methyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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