Chemical Properties of Heptane, 3-ethyl- (CAS 15869-80-4)

InChI

InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3

InChI Key

PSVQKOKKLWHNRP-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCC(CC)CC

Molecular Weight¹

128.26

CAS

15869-80-4

Other Names

• 3-Ethylheptane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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_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_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).
• 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.
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4160		KDB
AP	346.150	K	KDB
ΔfG°	22.46	kJ/mol	Joback Calculated Property
Δc,grossH	6123.95	kJ/mol	KDB
Δc,netH	5683.839	kJ/mol	KDB
ΔfH°gas	-234.37	kJ/mol	Joback Calculated Property
ΔfusH°	15.54	kJ/mol	Joback Calculated Property
ΔvapH°	44.50	kJ/mol	NIST
log10WS	-3.35		Crippen Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2330.00	kPa	KDB
Inp	[864.00; 873.00]
Inp	867.00		NIST
Inp	866.60		NIST
Inp	867.40		NIST
Inp	871.10		NIST
Inp	871.10		NIST
Inp	867.40		NIST
Inp	869.00		NIST
Inp	869.00		NIST
Inp	867.10		NIST
Inp	Outlier 864.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	866.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	868.00		NIST
Inp	866.00		NIST
Inp	867.00		NIST
Inp	868.00		NIST
Inp	868.00		NIST
Inp	872.40		NIST
Inp	870.30		NIST
Inp	866.88		NIST
Inp	869.57		NIST
Inp	870.00		NIST
Inp	871.30		NIST
Inp	871.10		NIST
Inp	870.50		NIST
Inp	870.74		NIST
Inp	871.27		NIST
Inp	871.59		NIST
Inp	870.44		NIST
Inp	870.98		NIST
Inp	871.37		NIST
Inp	868.00		NIST
Inp	870.00		NIST
Inp	868.00		NIST
Inp	871.00		NIST
Inp	869.00		NIST
Inp	871.00		NIST
Inp	Outlier 873.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	870.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	867.40		NIST
Inp	865.00		NIST
Inp	868.00		NIST
Inp	870.00		NIST
Tboil	[416.20; 416.75]	K
Tboil	416.20	K	KDB
Tboil	416.75 ± 0.30	K	NIST
Tboil	416.25 ± 0.40	K	NIST
Tboil	416.25 ± 0.20	K	NIST
Tc	587.50	K	KDB
Tfus	160.00	K	KDB
Vc	0.533	m3/kmol	KDB
Zc	0.2544750		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.60; 351.89]	J/mol×K	[404.88; 571.57]
Cp,gas	272.60	J/mol×K	404.88	Joback Calculated Property
Cp,gas	287.11	J/mol×K	432.66	Joback Calculated Property
Cp,gas	301.08	J/mol×K	460.44	Joback Calculated Property
Cp,gas	314.53	J/mol×K	488.22	Joback Calculated Property
Cp,gas	327.48	J/mol×K	516.01	Joback Calculated Property
Cp,gas	339.92	J/mol×K	543.79	Joback Calculated Property
Cp,gas	351.89	J/mol×K	571.57	Joback Calculated Property
η	[0.0002341; 0.0108182]	Pa×s	[176.19; 404.88]
η	0.0108182	Pa×s	176.19	Joback Calculated Property
η	0.0032357	Pa×s	214.31	Joback Calculated Property
η	0.0013934	Pa×s	252.42	Joback Calculated Property
η	0.0007485	Pa×s	290.53	Joback Calculated Property
η	0.0004644	Pa×s	328.65	Joback Calculated Property
η	0.0003182	Pa×s	366.76	Joback Calculated Property
η	0.0002341	Pa×s	404.88	Joback Calculated Property
ΔvapH	36.74	kJ/mol	416.20	KDB
n0	1.40700		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[302.88; 444.33]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46094e+01
Coefficient B			-3.74920e+03
Coefficient C			-4.10930e+01
Temperature range, min.			302.88
Temperature range, max.			444.33
Pvap	1.33	kPa	302.88	Calculated Property
Pvap	3.00	kPa	318.60	Calculated Property
Pvap	6.19	kPa	334.31	Calculated Property
Pvap	11.86	kPa	350.03	Calculated Property
Pvap	21.35	kPa	365.75	Calculated Property
Pvap	36.39	kPa	381.46	Calculated Property
Pvap	59.17	kPa	397.18	Calculated Property
Pvap	92.35	kPa	412.90	Calculated Property
Pvap	139.00	kPa	428.61	Calculated Property
Pvap	202.67	kPa	444.33	Calculated Property
Pvap	[2.69e-08; 2303.15]	kPa	[158.25; 590.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.26259e+01
Coefficient B			-7.54929e+03
Coefficient C			-8.38301e+00
Coefficient D			4.01087e-06
Temperature range, min.			158.25
Temperature range, max.			590.00
Pvap	2.69e-08	kPa	158.25	Calculated Property
Pvap	2.07e-04	kPa	206.22	Calculated Property
Pvap	0.04	kPa	254.19	Calculated Property
Pvap	1.14	kPa	302.17	Calculated Property
Pvap	11.55	kPa	350.14	Calculated Property
Pvap	61.07	kPa	398.11	Calculated Property
Pvap	212.71	kPa	446.08	Calculated Property
Pvap	559.92	kPa	494.06	Calculated Property
Pvap	1215.23	kPa	542.03	Calculated Property
Pvap	2303.15	kPa	590.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3-ethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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